Gaussian 09 GINC-KIMIK2070 CBGUSER 000046438 EM64L-G09RevD.01 14-May-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 211.9770999999999 0 1 AuxInfo=1/0/N:10,11,5,7,8,6,9,1,3,4,2/CRV:5.3,7.3,9.1,10.1/rA:22BrOO1O1CCCC3C3CCHHHHHHHHHHH/rB:;;;;s1s5;s5;s3s6;s2s4s7;s8;s2;s5;s5;s6;s7;s7;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20074.inp" -scrdir="/scratch/" chk=000046438.chk nprocshared=4 mem=3GB #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 000046438 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 79 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 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 3 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 4 5 5 5 5 6 6 7 7 7 8 10 10 10 11 11 11 6 9 11 8 9 6 7 12 13 8 14 9 15 16 10 17 18 19 20 21 22 1.955 1.366 1.4311 1.2312 1.2234 1.5275 1.5311 1.0975 1.0979 1.517 1.0935 1.5126 1.0959 1.0957 1.5072 1.0928 1.0935 1.0925 1.0942 1.0933 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 6 6 6 7 7 12 1 1 1 5 5 8 5 5 5 9 9 15 3 3 6 2 2 4 8 8 8 17 17 18 2 2 2 20 20 21 2 5 5 5 5 5 5 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 11 7 12 13 12 13 13 5 8 14 8 14 14 9 15 16 15 16 16 6 10 10 4 7 7 17 18 19 18 19 19 20 21 22 21 22 22 115.5118 113.0441 109.5021 110.2728 109.543 107.8574 106.3954 109.2571 104.8275 105.8322 113.6583 112.0728 110.6298 113.1002 109.6594 109.7418 107.244 109.5773 107.3311 122.3858 120.9139 116.6908 125.8517 109.006 125.1239 109.589 109.7062 109.5848 108.7759 110.2461 108.9212 110.2636 108.1154 110.2156 108.7332 110.7275 108.7179 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 9 9 9 7 7 7 12 12 12 13 13 13 6 6 6 12 12 12 13 13 13 1 1 5 5 14 14 5 5 15 15 16 16 3 3 3 6 6 6 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 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 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 4 7 20 21 22 1 8 14 1 8 14 1 8 14 9 15 16 9 15 16 9 15 16 3 10 3 10 3 10 2 4 2 4 2 4 17 18 19 17 18 19 0.0054 -178.4953 -61.0952 -179.8449 61.4516 -175.6265 -58.9468 67.4043 61.9413 178.621 -55.0279 -54.8046 61.8751 -171.7738 -62.1326 178.2231 60.5585 60.2767 -59.3676 -177.0322 175.6833 56.039 -61.6256 67.1557 -113.9568 -52.083 126.8045 -179.1901 -0.3026 145.718 -32.7962 -93.2602 88.2255 22.9355 -155.5787 -121.5855 -2.2215 117.318 59.5095 178.8735 -61.587 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 109 132 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 22 22 22 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= 3828 NPrTT= 18970 LenC2= 3686 LenP2D= 12888. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 133 RedAO= T EigKep= 3.60D-03 NBF= 133 NBsUse= 133 1.00D-06 EigRej= -1.00D+00 NBFU= 133 Using GEDIIS/GDIIS optimizer. local minimum Step number 70 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00106 0.00193 0.00426 0.00621 0.00804 0.02175 0.02554 0.02969 0.03645 0.04150 0.04367 0.04617 0.04847 0.05594 0.06562 0.06925 0.07706 0.08877 0.10063 0.10524 0.10825 0.12401 0.13087 0.13466 0.13955 0.14831 0.15627 0.16015 0.16239 0.16526 0.17446 0.20682 0.21170 0.22288 0.23876 0.24502 0.25500 0.26503 0.27198 0.27918 0.30036 0.31432 0.32690 0.33378 0.33784 0.33875 0.34009 0.34171 0.34330 0.34360 0.34411 0.34489 0.34542 0.34917 0.35719 0.37793 0.47937 0.70502 0.86568 RFO step: Lambda=-1.84633141D-08. 1 2 0.00067109 0.00000028 0.00000024 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 3.90383 2.63135 2.80792 2.38124 2.37757 2.89659 2.94361 2.08761 2.08579 2.90869 2.07675 2.86590 2.08227 2.09104 2.86441 2.08635 2.07962 2.09411 2.08390 2.07585 2.08370 2.02219 1.98867 1.89878 1.89962 1.92161 1.86913 1.88308 1.89271 1.83935 1.79328 2.01128 1.97621 1.93187 1.99456 1.90978 1.89002 1.90612 1.88146 1.87833 2.10195 2.14548 2.03455 2.13770 1.94601 2.19930 1.94387 1.92856 1.88875 1.92282 1.87333 1.90501 1.92147 1.82733 1.92367 1.94148 1.90612 1.94285 0.01824 -3.10422 -1.08623 3.10864 1.01757 -3.08497 -1.02892 1.21998 1.04711 3.10316 -0.93113 -1.00057 1.05548 -2.97881 -0.94755 -3.09097 1.14950 1.19109 -0.95233 -2.99504 -3.04913 1.09063 -0.95208 1.77552 -1.41735 -0.31023 2.78009 -2.58083 0.50948 -2.31692 0.84462 -0.17152 2.99003 1.86443 -1.25720 -2.39338 -0.25022 1.83464 0.80089 2.94405 -1.25427 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00004 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00015 0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00002 0.00001 -0.00003 0.00002 -0.00003 -0.00001 0.00002 0.00002 -0.00002 0.00003 0.00000 0.00001 0.00000 0.00001 0.00005 -0.00005 -0.00001 0.00000 -0.00001 0.00011 -0.00003 0.00007 0.00007 0.00005 -0.00001 -0.00007 -0.00010 0.00009 0.00010 -0.00005 -0.00001 -0.00011 -0.00004 0.00003 -0.00005 0.00004 0.00005 -0.00004 -0.00001 0.00005 0.00001 -0.00005 0.00004 0.00005 -0.00010 0.00009 -0.00001 -0.00004 -0.00002 -0.00003 0.00001 -0.00011 -0.00021 -0.00026 -0.00028 -0.00026 0.00007 0.00022 0.00001 0.00013 0.00027 0.00006 0.00018 0.00032 0.00011 0.00020 0.00007 0.00008 0.00015 0.00001 0.00003 0.00016 0.00003 0.00004 -0.00007 0.00021 -0.00021 0.00007 -0.00002 0.00026 -0.00060 -0.00071 -0.00041 -0.00051 -0.00052 -0.00063 -0.00103 -0.00095 -0.00109 -0.00132 -0.00123 -0.00138 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00003 -0.00001 0.00000 0.00000 0.00006 0.00002 0.00002 0.00004 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00008 -0.00004 0.00005 0.00001 0.00005 0.00002 0.00000 0.00005 0.00006 0.00000 -0.00013 0.00004 -0.00004 0.00002 0.00013 0.00002 0.00007 -0.00020 -0.00001 0.00003 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00004 -0.00003 0.00001 0.00005 0.00000 -0.00001 -0.00001 0.00002 0.00003 -0.00003 -0.00005 -0.00003 0.00080 0.00077 0.00083 0.00011 0.00018 0.00011 0.00019 0.00025 0.00019 0.00015 0.00022 0.00016 -0.00023 -0.00024 -0.00008 -0.00033 -0.00034 -0.00018 -0.00027 -0.00028 -0.00012 0.00002 -0.00003 -0.00002 -0.00006 0.00013 0.00008 -0.00053 -0.00051 -0.00052 -0.00050 -0.00071 -0.00069 0.00012 0.00010 0.00013 0.00017 0.00015 0.00018 -0.00017 0.00001 -0.00001 0.00001 0.00002 0.00006 -0.00003 0.00002 0.00000 0.00003 0.00003 -0.00001 0.00003 -0.00001 0.00004 -0.00002 0.00003 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00013 -0.00005 0.00005 0.00000 0.00016 -0.00001 0.00007 0.00013 0.00011 -0.00001 -0.00020 -0.00005 0.00005 0.00012 0.00008 0.00002 -0.00005 -0.00024 0.00001 -0.00002 0.00002 0.00004 -0.00003 -0.00001 0.00006 0.00001 -0.00009 0.00001 0.00006 -0.00005 0.00010 -0.00002 -0.00005 0.00001 0.00000 -0.00003 -0.00016 -0.00024 0.00053 0.00049 0.00056 0.00018 0.00039 0.00012 0.00032 0.00052 0.00025 0.00033 0.00054 0.00027 -0.00002 -0.00017 0.00000 -0.00018 -0.00033 -0.00015 -0.00011 -0.00026 -0.00008 -0.00005 0.00018 -0.00023 0.00000 0.00011 0.00034 -0.00114 -0.00122 -0.00093 -0.00101 -0.00123 -0.00131 -0.00091 -0.00085 -0.00096 -0.00115 -0.00109 -0.00120 3.90366 2.63136 2.80791 2.38125 2.37759 2.89665 2.94358 2.08762 2.08579 2.90871 2.07678 2.86589 2.08230 2.09103 2.86444 2.08634 2.07965 2.09410 2.08391 2.07586 2.08372 2.02220 1.98854 1.89873 1.89967 1.92161 1.86929 1.88307 1.89278 1.83947 1.79339 2.01128 1.97601 1.93182 1.99461 1.90990 1.89010 1.90614 1.88141 1.87809 2.10196 2.14546 2.03457 2.13773 1.94599 2.19929 1.94392 1.92857 1.88867 1.92283 1.87339 1.90496 1.92157 1.82731 1.92362 1.94148 1.90612 1.94283 0.01808 -3.10446 -1.08570 3.10913 1.01813 -3.08479 -1.02853 1.22010 1.04743 3.10368 -0.93088 -1.00024 1.05602 -2.97854 -0.94757 -3.09114 1.14951 1.19091 -0.95266 -2.99519 -3.04924 1.09037 -0.95216 1.77547 -1.41717 -0.31045 2.78009 -2.58072 0.50982 -2.31806 0.84340 -0.17245 2.98902 1.86320 -1.25852 -2.39429 -0.25107 1.83368 0.79975 2.94296 -1.25547 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000009 0.002950 0.000671 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.536171e-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 1 2 2 3 4 5 5 5 5 6 6 7 7 7 8 10 10 10 11 11 11 6 9 11 8 9 6 7 12 13 8 14 9 15 16 10 17 18 19 20 21 22 2.0658 1.3925 1.4859 1.2601 1.2582 1.5328 1.5577 1.1047 1.1038 1.5392 1.099 1.5166 1.1019 1.1065 1.5158 1.1041 1.1005 1.1082 1.1028 1.0985 1.1026 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 6 6 6 7 7 12 1 1 1 5 5 8 5 5 5 9 9 15 3 3 6 2 2 4 8 8 8 17 17 18 2 2 2 20 20 21 2 5 5 5 5 5 5 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 11 7 12 13 12 13 13 5 8 14 8 14 14 9 15 16 15 16 16 6 10 10 4 7 7 17 18 19 18 19 19 20 21 22 21 22 22 115.863 113.9426 108.792 108.8405 110.1003 107.0934 107.8926 108.4441 105.3868 102.7476 115.2381 113.2283 110.688 114.2799 109.4222 108.2903 109.2125 107.7997 107.6203 120.4326 122.9269 116.5713 122.4811 111.4984 126.0104 111.3753 110.4981 108.2177 110.1693 107.3339 109.1491 110.0922 104.6983 110.2181 111.2384 109.2125 111.3173 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 9 9 9 7 7 7 12 12 12 13 13 13 6 6 6 12 12 12 13 13 13 1 1 5 5 14 14 5 5 15 15 16 16 3 3 3 6 6 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 9 9 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 4 7 20 21 22 1 8 14 1 8 14 1 8 14 9 15 16 9 15 16 9 15 16 3 10 3 10 3 10 2 4 2 4 2 4 17 18 19 17 18 1.0451 -177.8586 -62.2366 178.1117 58.3023 -176.7557 -58.953 69.8996 59.995 177.7977 -53.3497 -57.3283 60.4744 -170.673 -54.2904 -177.0994 65.8617 68.2447 -54.5643 -171.6032 -174.7023 62.4887 -54.5501 101.7299 -81.2082 -17.7746 159.2873 -147.8709 29.191 -132.75 48.3933 -9.8272 171.316 106.8242 -72.0325 -137.1304 -14.3367 105.1172 45.8878 168.6815 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 211.9770999999999 AuxInfo=1/0/N:10,11,5,7,8,6,9,1,3,4,2/CRV:5.3,7.3,9.1,10.1/rA:22BrOO1O1CCCC3C3CCHHHHHHHHHHH/rB:;;;;s1s5;s5;s3s6;s2s4s7;s8;s2;s5;s5;s6;s7;s7;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.913409 0.000000 3.208108 4.848339 0.000000 4.899915 2.306548 5.218905 0.000000 2.850418 3.633386 3.005228 2.924425 0.000000 1.954984 3.979224 2.412036 3.326476 1.527477 0.000000 4.273012 2.345117 3.501681 2.431912 1.531127 2.551177 0.000000 2.764263 4.142754 1.231201 4.288135 2.548363 1.516998 3.062585 0.000000 4.905738 1.365956 4.481801 1.223429 2.539615 3.081435 1.512607 3.701470 0.000000 3.835455 4.080951 2.386221 4.554985 3.729197 2.574256 3.869105 1.507165 4.010478 0.000000 6.850367 1.431138 6.030308 2.715511 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-0.32121 -1.08798 -0.68211 0.27883 0.41828 0.38315 0.09340 0.23391 -0.94895 -1.31008 1.22534 -0.53809 -0.47773 0.55459 -0.27100 -0.21286 -0.43725 -0.00628 -0.05839 -0.20177 -0.30644 0.40622 0.29327 -0.00082 0.00793 -0.02468 -0.17672 -0.00186 -0.00063 -0.00056 -0.00915 0.06334 0.00522 -0.01114 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 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 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 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 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 1.21394 0.77167 1.03758 1.27271 1.34693 0.24410 0.46081 0.50677 0.02317 0.02826 0.03291 1.13234 0.85931 0.95157 0.86994 1.11472 1.13531 1.19888 0.28018 0.30366 0.38851 1.13251 0.85915 0.97906 0.84832 0.98483 1.34794 1.04897 0.29146 0.42573 0.23964 1.13248 0.85918 0.97527 0.84134 1.18903 1.12678 1.08278 0.40517 0.33472 0.26873 1.17426 0.81423 0.72634 0.61614 0.87658 0.90564 0.89620 0.08929 0.15627 0.08632 1.17442 0.81395 0.72347 0.80322 0.79568 0.86003 0.93661 0.17388 0.11328 0.25571 1.17419 0.81416 0.72608 0.64961 0.86326 0.95047 0.89663 0.08646 0.21023 0.14963 1.17464 0.81388 0.79680 0.30196 0.72482 0.92646 0.80993 0.13007 0.00909 0.03571 1.17458 0.81397 0.80746 0.22506 0.82678 0.78112 0.85846 0.08993 0.08873 0.09950 1.17416 0.81426 0.72989 0.70946 0.92838 0.90409 0.92661 0.20948 0.18053 0.20308 1.17427 0.81435 0.75051 0.66073 0.83299 0.97338 0.86420 0.12396 0.20381 0.12982 0.51162 0.23060 0.51072 0.22381 0.51528 0.15387 0.51011 0.23278 0.51203 0.22616 0.50798 0.24098 0.50817 0.22716 0.50875 0.24833 0.51360 0.24087 0.51546 0.24269 0.51449 0.24900 -3.7277 -1.7055 -0.6656 4.1530 -78.1079 -75.0001 -76.4440 4.8493 -4.0794 9.0304 -1.5906 1.5172 0.0733 4.8493 -4.0794 9.0304 -138.1437 -39.8620 32.0730 -25.7409 -21.4339 -5.3137 -29.6259 -8.9687 12.1635 -1.6281 -2124.8924 -727.7108 -383.0263 -45.2437 61.3702 -117.5310 26.3835 69.8807 30.6056 -489.2870 -461.9636 -191.9859 40.6131 10.9043 -36.1192 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.9770999999999 AuxInfo=1/0/N:10,11,5,7,8,6,9,1,3,4,2/CRV:5.3,7.3,9.1,10.1/rA:22BrOO1O1CCCC3C3CCHHHHHHHHHHH/rB:;;;;s1s5;s5;s3s6;s2s4s7;s8;s2;s5;s5;s6;s7;s7;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.258969 0.000000 3.668306 5.239587 0.000000 4.868279 2.324546 4.029633 0.000000 2.936110 3.647882 2.872040 3.086134 0.000000 2.065817 4.400339 2.433491 2.941143 1.532809 0.000000 4.402535 2.405560 3.142050 2.475193 1.557692 2.591105 0.000000 2.885160 5.028753 1.260098 3.392055 2.594341 1.539210 3.143267 0.000000 5.026685 1.392453 3.992103 1.258155 2.582471 3.077601 1.516570 3.659412 0.000000 3.553427 5.851982 2.441699 3.805764 3.939288 2.598845 4.382564 1.515778 4.484058 0.000000 7.226127 1.485889 6.332595 2.730328 4.902130 5.380955 3.780330 5.969346 2.439651 6.502427 0.000000 3.057358 3.738395 3.945475 3.440229 1.104714 2.158899 2.197625 3.524070 2.912504 4.734862 4.913575 0.000000 3.031082 4.461421 2.732985 4.088048 1.103751 2.158813 2.157633 2.841820 3.493881 4.322496 5.817008 1.785468 0.000000 2.545040 4.189682 3.272964 2.403813 2.210420 1.098967 2.968174 2.184506 2.897574 2.692552 4.910051 2.498974 3.096433 0.000000 5.119565 2.411263 3.997042 3.327262 2.186793 3.526077 1.101889 4.158021 2.148015 5.461255 3.895812 2.492652 2.497187 3.929474 0.000000 4.722217 3.028608 2.485743 2.866332 2.175470 2.871991 1.106529 2.844421 2.133159 4.075343 4.318190 3.091283 2.429247 3.406397 1.782339 0.000000 3.134510 6.462521 3.247445 4.335056 4.292666 2.788655 5.016394 2.176328 5.087629 1.104051 7.061683 4.905143 4.694247 2.726689 6.078471 4.889503 0.000000 4.332288 6.621602 2.599328 4.670003 4.747371 3.528014 5.087236 2.162618 5.287433 1.100489 7.284267 5.638174 4.958199 3.764878 6.132162 4.572796 1.807720 0.000000 4.241323 5.347142 3.048842 3.161487 4.170550 2.933807 4.317923 2.139121 4.052702 1.108154 5.786197 4.905260 4.766521 2.678320 5.417897 4.066749 1.782125 1.799764 0.000000 6.983936 2.133009 6.628455 2.734766 4.978510 5.302992 4.151705 6.068656 2.746823 6.494102 1.102753 4.819766 5.990178 4.654477 4.368207 4.839047 6.894089 7.375762 5.758304 0.000000 8.131374 2.059815 7.196621 3.794386 5.661328 6.317179 4.463211 6.933276 3.314622 7.547594 1.098490 5.599351 6.498522 5.911489 4.329302 5.001316 8.128825 8.305316 6.854311 1.816694 0.000000 7.508425 2.134512 6.234275 2.696298 5.298862 5.565269 4.113841 5.891931 2.720420 6.236787 1.102646 5.500099 6.201436 5.073846 4.409136 4.406819 6.876232 6.917818 5.410502 1.797822 1.817460 0.000000 1.3121845 0.3593309 0.3294570 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= 133 133 133 133 133 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 3828 NPrTT= 18970 LenC2= 3651 LenP2D= 12653. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 133 RedAO= T EigKep= 3.57D-03 NBF= 133 NBsUse= 133 1.00D-06 EigRej= -1.00D+00 NBFU= 133 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= 132 132 132 132 132 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -511.482593342316 -511.392585010093 0.090008332223 -511.671214107460 -0.278629097367 -511.666652492144 0.004561615315 -511.721939718093 -0.055287225949 -511.759095739597 -0.037156021504 -511.759663715205 -0.000567975608 -511.759805625301 -0.000141910097 -511.759811078437 -0.000005453136 -511.759811794627 -0.000000716191 -511.759811871056 -0.000000076428 -511.759811874630 -0.000000003574 -511.759811874820 -0.000000000190 -511.759811874828 -0.000000000008 -511.759811874825 0.000000000003 -511.759811875 15 5.012135592619e+02 -2.413421787924e+03 7.894934497970e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=40983658. IVT= 73257 IEndB= 73257 NGot= 402653184 MDV= 362872512 LenX= 362872512 LenY= 362854382 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= 8911 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.46660620e+00 -6.70988043e-01 -2.61874235e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.022188848 0.014892670 -0.011436673 0.002250944 -0.012866471 0.014164583 0.019362354 -0.001362666 0.034559037 -0.012418325 0.022153749 -0.034543867 -0.001620077 0.008874037 0.004324815 -0.013013585 -0.000071490 0.004097713 0.001966190 -0.004175327 -0.000108059 -0.013971883 -0.010249062 -0.017142960 0.026575137 -0.006867824 0.032080842 0.003890958 -0.002287475 0.001689830 -0.020666225 -0.009702500 -0.012396862 -0.000695852 0.003234479 -0.004308448 0.005265431 -0.002277985 0.001682361 -0.003706748 0.001537116 -0.003675984 -0.000840621 0.004148332 0.005825909 -0.002307461 -0.004062931 0.004124654 -0.001436025 0.000529090 -0.009764714 0.001533563 -0.004160132 0.002176454 -0.009196228 -0.000323380 -0.004295948 -0.003830876 0.004907984 -0.004285126 0.000574568 -0.004034217 0.004753011 0.000095913 0.002164003 -0.007520567 0.034559037 0.011399304 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -511.775497309600 -511.775505788639 -0.000008479039 -511.775505721979 0.000000066659 -511.775505840290 -0.000000118310 -511.775505863956 -0.000000023666 -511.775505865714 -0.000000001758 -511.775505865803 -0.000000000089 -511.775505865819 -0.000000000015 -511.775505865822 -0.000000000003 -511.775505866 9 5.005302411080e+02 -2.389619460667e+03 7.782461727682e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=40983658. IVT= 73257 IEndB= 73257 NGot= 402653184 MDV= 362872512 LenX= 362872512 LenY= 362854382 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= 8911 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 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 -18.822143 -18.774998 -18.771478 -10.042737 -10.007304 -9.969054 -9.960761 -9.926193 -9.924876 -9.903298 -1.022029 -0.967146 -0.942929 -0.773556 -0.729806 -0.691068 -0.677863 -0.635779 -0.579244 -0.517021 -0.487191 -0.456408 -0.449097 -0.433574 -0.427760 -0.416566 -0.405685 -0.393340 -0.381294 -0.377945 -0.361919 -0.344321 -0.339258 -0.330009 -0.322496 -0.312973 -0.310239 -0.272000 -0.255047 -0.250571 -0.239744 -0.214343 -0.106651 -0.060887 -0.031380 0.030853 0.037335 0.042868 0.056376 0.085948 0.098715 0.107848 0.118090 0.122900 0.131945 0.140211 0.148626 0.156847 0.159964 0.167479 0.173219 0.176887 0.179769 0.203946 0.210981 0.212610 0.221100 0.243605 0.254409 0.259588 0.273529 0.279228 0.292540 0.305896 0.318623 0.335106 0.348789 0.360971 0.390665 0.402485 0.413815 0.415876 0.419682 0.446535 0.448182 0.460412 0.483133 0.487207 0.502517 0.508407 0.535409 0.567362 0.642006 0.661449 0.692179 0.724034 0.726365 0.794434 0.801590 0.807793 0.836891 0.855792 0.877842 0.919979 0.940355 0.960766 0.996243 1.003570 1.034344 1.050405 1.079188 1.081599 1.106188 1.147595 1.154495 1.174697 1.237863 1.284572 1.383682 1.645585 1.650465 1.712132 6.734444 22.358570 22.404102 22.491717 22.538400 22.605922 22.615619 22.646051 41.482181 41.521232 41.541664 29.116026 29.117025 29.116911 15.957703 15.957540 15.957941 15.958492 15.955803 15.957648 15.954567 2.490630 2.634255 2.823028 1.113249 1.209564 1.337894 1.534156 1.477850 1.469162 1.805114 1.469430 1.358759 1.430669 1.334612 1.435526 1.462090 1.271070 1.441035 1.487848 1.270233 1.506422 1.423697 1.444027 1.415293 1.476886 1.979155 1.585933 2.298567 0.852257 0.966984 2.189160 2.220910 1.711979 2.275164 1.686010 1.889165 0.447524 0.414076 0.519977 1.234628 1.135293 1.168391 1.148138 1.208560 1.341322 1.623074 1.344157 1.260425 1.137439 1.032176 1.228389 1.223987 1.328962 1.572627 1.691013 1.593224 1.271943 1.379716 1.382358 1.567842 1.536864 1.448128 1.283108 2.068536 1.506275 2.002035 1.554837 1.916933 2.412967 1.729801 1.844034 2.299230 1.630537 1.721562 1.653936 1.740729 2.618262 2.053418 2.071443 2.381504 1.769484 2.331617 2.375573 2.430226 2.572940 2.289367 2.568422 2.671860 2.663061 2.648371 2.881987 2.750378 2.910466 2.991821 2.974780 2.831159 2.829739 3.051599 2.520545 2.633171 2.615002 2.574718 2.690706 2.810025 2.735658 2.739153 2.617676 2.746735 2.839547 5.085910 5.130602 5.369651 3.229400 57.404539 57.409641 57.391186 57.403158 57.387159 57.390182 57.373039 105.849372 105.845283 105.840613 5.005302411080D+02 PT7377.500S 2017-05-14T05:02:33.000+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 Br O O O C C C C C C C H H H H H H H H H H H 0.061149 -0.234420 -0.157609 -0.215496 -0.341255 -0.650269 -0.520722 0.276641 0.234397 -0.779943 -0.528018 0.257786 0.265465 0.330854 0.257113 0.261808 0.251042 0.264665 0.242921 0.245529 0.241857 0.236506 0.00000 -9.96905 -9.96076 -9.92619 -9.92488 -9.90330 -1.02203 -0.96715 -0.94293 -0.77356 -0.72981 -0.69107 -0.67786 -0.63578 -0.57924 -0.51702 -0.48719 -0.45641 -0.44910 -0.43357 -0.42776 -0.41657 -0.40568 -0.39334 -0.38129 -0.37795 -0.36192 -0.34432 -0.33926 -0.33001 -0.32250 -0.31297 -0.31024 -0.27200 -0.25505 -0.25057 -0.23974 -0.21434 -0.10665 -0.06089 -0.03138 0.03085 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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 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 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 1.21565 0.76808 1.10028 1.20712 1.33345 0.33191 0.44055 0.52566 0.02443 0.02561 0.03384 1.13244 0.85925 0.95618 0.88724 0.98534 1.23261 1.19021 0.15791 0.45390 0.40599 1.13255 0.85913 0.97814 0.87178 0.99839 1.27945 1.08442 0.35933 0.41876 0.22522 1.13252 0.85916 0.97408 0.85736 1.28882 1.02980 1.06025 0.45241 0.35227 0.26112 1.17429 0.81424 0.72612 0.62711 0.87044 0.89472 0.89655 0.08599 0.16144 0.09743 1.17457 0.81392 0.73220 0.78898 0.77318 0.81301 0.94134 0.18959 0.10470 0.25282 1.17422 0.81420 0.72456 0.67052 0.87665 0.92805 0.88798 0.10250 0.19032 0.14354 1.17473 0.81392 0.80003 0.32453 0.68283 0.87063 0.87030 0.14605 0.02450 -0.02276 1.17470 0.81396 0.81153 0.25048 0.82143 0.74644 0.85107 0.02895 0.14628 0.07890 1.17418 0.81430 0.72668 0.72566 0.93090 0.90806 0.90510 0.21310 0.18080 0.18332 1.17437 0.81433 0.75204 0.67497 0.80606 0.95356 0.86936 0.13431 0.18615 0.14036 0.51117 0.25256 0.50776 0.22923 0.50836 0.14531 0.50850 0.23899 0.50193 0.22174 0.50358 0.24641 0.50541 0.24083 0.49911 0.24077 0.50979 0.24711 0.51271 0.24927 0.50934 0.24620 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 Br O O O C C C C C C C H H H H H H H H H H H -0.006580 -0.261066 -0.207162 -0.267806 -0.348319 -0.584318 -0.512545 0.315226 0.276260 -0.762098 -0.505517 0.236268 0.263008 0.346324 0.252515 0.276336 0.250005 0.253766 0.260115 0.243108 0.238014 0.244467 0.00000 -1.37055921e+00 -5.52113325e-03 -3.82359622e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4836 -0.0140 -0.9719 3.6167 -69.8558 -75.2802 -77.6922 -1.1652 -2.1924 4.0064 4.4203 -1.0042 -3.4161 -1.1652 -2.1924 4.0064 -135.2910 -20.4193 27.3315 -22.5783 -17.5866 -12.6761 -24.3575 -0.6824 5.9851 12.6923 -2247.5703 -655.2711 -446.1937 -67.3874 169.4925 -102.0617 18.3892 139.2154 17.9109 -523.6513 -517.4628 -189.9454 13.4088 35.4996 -30.7306 0 -511.7755059 4.155E-9 1.41E-5 3.2863529,-0.7465625,-2.5397905,-0.8663273,-1.6300306,2.9786498 C01 [X(C7H11Br1O3)] -1.3705592 -0.0055211 -0.3823596 @ -0.000011135 -0.000010364 -0.000016590 -0.000015966 -0.000007718 0.000036476 0.000011407 0.000008885 -0.000003209 0.000014770 -0.000001662 -0.000006274 0.000013868 0.000003935 0.000008698 0.000041324 0.000017756 -0.000010303 -0.000004928 0.000011235 -0.000024604 -0.000039848 -0.000020928 0.000009091 0.000010835 -0.000012459 0.000009481 -0.000003562 -0.000002119 -0.000018421 0.000006480 0.000026173 -0.000008063 -0.000002635 0.000004796 -0.000017402 0.000010391 0.000016359 -0.000014740 -0.000018710 -0.000011514 -0.000008021 0.000008181 0.000008096 0.000006457 -0.000002343 0.000012802 -0.000002413 -0.000004154 -0.000014405 -0.000000286 0.000002585 -0.000016021 0.000005951 -0.000004384 -0.000008059 0.000013632 -0.000010401 -0.000009023 0.000001382 -0.000001152 0.000009192 0.000016022 -0.000000624 -0.000004956 0.000023137 211.9770999999999 AuxInfo=1/0/N:10,11,5,7,8,6,9,1,3,4,2/CRV:5.3,7.3,9.1,10.1/rA:22BrOO1O1CCCC3C3CCHHHHHHHHHHH/rB:;;;;s1s5;s5;s3s6;s2s4s7;s8;s2;s5;s5;s6;s7;s7;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000046438 EM64L-G09RevD.01 14-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C7H11BrO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 211.9770999999999 0 1 AuxInfo=1/0/N:10,11,5,7,8,6,9,1,3,4,2/CRV:5.3,7.3,9.1,10.1/rA:22BrOO1O1CCCC3C3CCHHHHHHHHHHH/rB:;;;;s1s5;s5;s3s6;s2s4s7;s8;s2;s5;s5;s6;s7;s7;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10125.inp" -scrdir="/scratch/" chk=000046438-Freq.chk nprocshared=4 mem=3GB #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 000046438 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 79 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 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 3 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000271 0.000069 0.091374 0.036490 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.388452e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 599.0675210979 133 303 133 42 42 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 22 22 22 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 0 211.9770999999999 AuxInfo=1/0/N:10,11,5,7,8,6,9,1,3,4,2/CRV:5.3,7.3,9.1,10.1/rA:22BrOO1O1CCCC3C3CCHHHHHHHHHHH/rB:;;;;s1s5;s5;s3s6;s2s4s7;s8;s2;s5;s5;s6;s7;s7;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.258969 0.000000 3.668305 5.239587 0.000000 4.868279 2.324547 4.029633 0.000000 2.936110 3.647883 2.872039 3.086134 0.000000 2.065817 4.400339 2.433491 2.941143 1.532809 0.000000 4.402535 2.405560 3.142049 2.475194 1.557692 2.591105 0.000000 2.885160 5.028754 1.260098 3.392055 2.594341 1.539210 3.143267 0.000000 5.026685 1.392453 3.992103 1.258156 2.582471 3.077601 1.516570 3.659413 0.000000 3.553427 5.851982 2.441699 3.805763 3.939288 2.598845 4.382564 1.515778 4.484059 0.000000 7.226127 1.485888 6.332595 2.730328 4.902130 5.380954 3.780330 5.969346 2.439651 6.502427 0.000000 3.057358 3.738396 3.945475 3.440230 1.104714 2.158899 2.197625 3.524070 2.912505 4.734862 4.913575 0.000000 3.031082 4.461422 2.732985 4.088049 1.103751 2.158814 2.157633 2.841820 3.493881 4.322496 5.817008 1.785468 0.000000 2.545040 4.189682 3.272964 2.403813 2.210420 1.098967 2.968173 2.184506 2.897574 2.692552 4.910051 2.498974 3.096433 0.000000 5.119565 2.411263 3.997042 3.327262 2.186794 3.526077 1.101889 4.158021 2.148015 5.461255 3.895812 2.492652 2.497187 3.929474 0.000000 4.722217 3.028608 2.485743 2.866333 2.175471 2.871992 1.106529 2.844422 2.133159 4.075343 4.318190 3.091283 2.429248 3.406397 1.782339 0.000000 3.134510 6.462521 3.247445 4.335055 4.292666 2.788655 5.016394 2.176328 5.087630 1.104050 7.061683 4.905144 4.694247 2.726689 6.078471 4.889503 0.000000 4.332288 6.621602 2.599329 4.670003 4.747371 3.528014 5.087236 2.162618 5.287434 1.100489 7.284267 5.638174 4.958199 3.764878 6.132162 4.572797 1.807720 0.000000 4.241322 5.347142 3.048842 3.161486 4.170549 2.933806 4.317922 2.139121 4.052702 1.108154 5.786197 4.905260 4.766521 2.678320 5.417897 4.066749 1.782124 1.799764 0.000000 6.983935 2.133010 6.628454 2.734766 4.978510 5.302992 4.151705 6.068656 2.746823 6.494102 1.102754 4.819766 5.990178 4.654477 4.368207 4.839047 6.894088 7.375762 5.758303 0.000000 8.131373 2.059815 7.196621 3.794385 5.661328 6.317178 4.463211 6.933275 3.314622 7.547594 1.098490 5.599351 6.498522 5.911489 4.329302 5.001315 8.128824 8.305316 6.854311 1.816694 0.000000 7.508425 2.134512 6.234275 2.696298 5.298862 5.565268 4.113840 5.891932 2.720420 6.236787 1.102646 5.500100 6.201436 5.073846 4.409136 4.406819 6.876232 6.917818 5.410502 1.797822 1.817460 0.000000 C7H11BrO3 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 0 211.9770999999999 AuxInfo=1/0/N:10,11,5,7,8,6,9,1,3,4,2/CRV:5.3,7.3,9.1,10.1/rA:22BrOO1O1CCCC3C3CCHHHHHHHHHHH/rB:;;;;s1s5;s5;s3s6;s2s4s7;s8;s2;s5;s5;s6;s7;s7;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.3121844 0.3593309 0.3294571 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= 3828 NPrTT= 18970 LenC2= 3651 LenP2D= 12653. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 133 RedAO= T EigKep= 3.57D-03 NBF= 133 NBsUse= 133 1.00D-06 EigRej= -1.00D+00 NBFU= 133 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= 131 131 132 132 132 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -511.506315803107 -511.235203062199 0.271112740908 -511.648220157019 -0.413017094819 -511.746319958489 -0.098099801471 -511.769196578600 -0.022876620110 -511.774740094076 -0.005543515476 -511.775444727385 -0.000704633310 -511.775515621559 -0.000070894174 -511.775525260726 -0.000009639167 -511.775526510742 -0.000001250016 -511.775526608481 -0.000000097739 -511.775526615343 -0.000000006862 -511.775526615754 -0.000000000411 -511.775526615760 -0.000000000007 -511.775526615755 0.000000000005 -511.775526616 15 5.005301561975e+02 -2.389619366817e+03 7.782461629061e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=40983878. IVT= 73477 IEndB= 73477 NGot= 402653184 MDV= 362872292 LenX= 362872292 LenY= 362854162 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= 8911 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652827 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=40917059. 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= 8911 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 67 vectors produced by pass 0 Test12= 5.54D-15 1.45D-09 XBig12= 1.61D+02 4.44D+00. AX will form 67 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.54D-15 1.45D-09 XBig12= 5.74D+01 2.11D+00. 66 vectors produced by pass 2 Test12= 5.54D-15 1.45D-09 XBig12= 1.37D-01 4.55D-02. 66 vectors produced by pass 3 Test12= 5.54D-15 1.45D-09 XBig12= 5.20D-05 7.72D-04. 38 vectors produced by pass 4 Test12= 5.54D-15 1.45D-09 XBig12= 4.27D-09 6.79D-06. 3 vectors produced by pass 5 Test12= 5.54D-15 1.45D-09 XBig12= 3.94D-13 8.27D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 306 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 131.054 6.079 87.766 5.050 -1.489 85.003 198.370 17.117 142.784 21.608 2.848 167.212 (Enter /mnt/data/applications/G09/g09/l716.exe) PT682S 2017-05-14T05:05:43.000+02:00 -18.82214 -18.77501 -18.77148 -10.04274 -10.00731 -9.96906 -9.96076 -9.92619 -9.92488 -9.90330 -1.02203 -0.96714 -0.94293 -0.77356 -0.72980 -0.69107 -0.67786 -0.63578 -0.57924 -0.51702 -0.48719 -0.45640 -0.44910 -0.43357 -0.42776 -0.41657 -0.40568 -0.39334 -0.38129 -0.37794 -0.36192 -0.34432 -0.33926 -0.33001 -0.32250 -0.31297 -0.31024 -0.27200 -0.25506 -0.25057 -0.23975 -0.21434 -0.10665 -0.06088 -0.03138 0.03086 0.03733 0.04289 0.05638 0.08595 0.09871 0.10784 0.11809 0.12290 0.13194 0.14021 0.14863 0.15685 0.15997 0.16749 0.17322 0.17689 0.17977 0.20395 0.21098 0.21262 0.22113 0.24361 0.25439 0.25959 0.27353 0.27923 0.29256 0.30589 0.31863 0.33512 0.34881 0.36093 0.39065 0.40250 0.41380 0.41586 0.41968 0.44655 0.44815 0.46043 0.48315 0.48722 0.50255 0.50840 0.53538 0.56738 0.64203 0.66144 0.69220 0.72403 0.72639 0.79443 0.80161 0.80782 0.83689 0.85578 0.87784 0.91999 0.94035 0.96076 0.99625 1.00358 1.03436 1.05040 1.07919 1.08160 1.10619 1.14760 1.15449 1.17470 1.23787 1.28458 1.38368 1.64558 1.65045 1.71215 6.73445 22.35857 22.40410 22.49172 22.53840 22.60592 22.61562 22.64605 41.48218 41.52123 41.54166 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 Br O O O C C C C C C C H H H H H H H H H H H -0.006551 -0.261095 -0.207132 -0.267802 -0.348299 -0.584282 -0.512705 0.315139 0.276335 -0.762116 -0.505474 0.236287 0.263018 0.346305 0.252517 0.276390 0.250004 0.253768 0.260130 0.243102 0.238008 0.244456 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 O C C C C C C C -0.006551 -0.261095 -0.207132 -0.267802 0.151006 -0.237977 0.016201 0.315139 0.276335 0.001785 0.220091 0.00000 1.27151178e+00 -2.94099108e-01 -5.66837128e-01 1.31053979e+02 6.07862886e+00 8.77660817e+01 5.05002074e+00 -1.48868060e+00 8.50029468e+01 -8.2092 -5.1578 -0.0003 0.0003 0.0005 8.9757 20.8419 28.1332 68.8166 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 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 20.4954 28.0990 68.8094 87.1746 99.4394 127.8210 140.0549 152.0898 176.2159 200.2657 239.3494 262.7306 313.7270 402.7939 429.6477 492.0915 563.1768 582.0771 645.4722 698.2227 754.3532 803.5187 876.8827 920.9528 952.0942 1001.2397 1014.0367 1034.2468 1093.3804 1112.4351 1133.5175 1143.7944 1150.7517 1177.3267 1214.6729 1255.2197 1307.9173 1344.9228 1367.5959 1372.3412 1422.6953 1444.0469 1452.5675 1452.8695 1455.4456 1458.0707 1462.7842 1619.4541 1627.0887 2983.3734 3007.6551 3013.0362 3021.9638 3073.2390 3082.9175 3093.9963 3110.7790 3114.6595 3129.0475 3154.4763 5.3072 5.1400 4.4518 3.0332 1.3040 1.2174 3.1956 3.7281 4.5284 6.6147 3.6480 2.4147 5.0245 3.2794 3.1677 3.0089 3.6929 3.6888 3.4251 3.3910 3.4880 3.8845 2.5908 3.2014 2.1001 2.3459 1.8171 2.1626 3.4121 1.2757 1.4538 1.4491 1.4655 1.6763 1.8857 1.3994 1.3851 1.4490 1.2843 1.4288 1.2041 1.0672 1.0664 1.0504 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