Gaussian 09 GINC-KIMIK2023 CBGUSER 000102812 EM64L-G09RevD.01 26-Jul-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 191.98899999999992 0 1 AuxInfo=1/0/N:10,8,9,6,7,5,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:19BrOCC3CC3C3C3C3C3HHHHHHHHH/rB:;s2;s3;s1s3;s4;s4;s6;s7;s8s9;s3;s5;s5;s6;s7;s8;s9;s10;s2;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27209.inp" -scrdir="/scratch/" chk=000102812.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 000102812 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 79 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 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 3 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 5 3 19 4 5 11 6 7 12 13 8 14 9 15 10 16 10 17 18 1.9538 1.4341 0.9725 1.4917 1.532 1.0963 1.3948 1.3948 1.0937 1.0935 1.3949 1.0863 1.3949 1.0868 1.3948 1.0861 1.395 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 2 2 2 4 4 5 3 3 6 1 1 1 3 3 12 4 4 8 4 4 9 6 6 10 7 7 10 8 8 9 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 19 4 5 11 5 11 11 6 7 7 3 12 13 12 13 13 8 14 14 9 15 15 10 16 16 10 17 17 9 18 18 107.3884 108.9309 109.2119 106.7283 112.0132 109.9782 109.8284 120.0029 119.9963 120.0008 110.594 105.1278 106.8309 111.344 112.7027 109.8762 120.0059 122.2045 117.7768 120.0 120.7061 119.2938 119.9959 120.0278 119.9757 119.9964 120.0107 119.9929 120.001 119.9987 120.0003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 2 2 5 5 11 11 2 2 2 4 4 4 11 11 11 3 3 7 7 3 3 6 6 4 4 14 14 4 4 15 15 6 6 16 16 7 7 17 17 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 4 5 11 6 7 6 7 6 7 1 12 13 1 12 13 1 12 13 8 14 8 14 9 15 9 15 10 16 10 16 10 17 10 17 9 18 9 18 8 18 8 18 179.5544 -57.8204 60.853 30.8973 -149.0826 -90.0267 89.9935 147.5424 -32.4374 -58.4532 58.0439 -177.958 62.3081 178.8052 -57.1967 -175.1758 -58.6787 65.3195 -179.9774 -1.3038 0.0024 178.6761 179.9846 -0.1296 0.0048 179.8906 -0.0083 179.7045 -178.7398 0.9729 -0.0061 179.9848 -179.8935 0.0974 0.007 179.9442 -179.7059 0.2313 0.0002 -179.937 -179.9907 0.072 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 102 114 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3003 NPrTT= 14928 LenC2= 2928 LenP2D= 10690. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 119 RedAO= T EigKep= 9.71D-04 NBF= 119 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 119 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00437 0.00781 0.01765 0.02075 0.02153 0.02159 0.02161 0.02168 0.02172 0.02269 0.02527 0.04659 0.05208 0.06053 0.06427 0.08306 0.12452 0.14548 0.15397 0.15855 0.16005 0.16011 0.16029 0.16641 0.17930 0.19419 0.20970 0.21790 0.22105 0.22281 0.24677 0.27227 0.31901 0.33884 0.34069 0.34505 0.34984 0.35247 0.35268 0.35282 0.35471 0.37225 0.39208 0.42320 0.43501 0.46391 0.46497 0.47353 0.48759 0.54939 RFO step: Lambda=-4.64768699D-07. 1 2 0.00131596 0.00000098 0.00000082 0.00000033 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 3.84595 2.77576 1.87904 2.90197 2.90167 2.09879 2.67988 2.67932 2.07793 2.07883 2.66940 2.06888 2.66977 2.07061 2.67139 2.07087 2.67125 2.07069 2.07057 1.88049 1.95895 1.92919 1.79322 2.02899 1.89423 1.83946 2.07030 2.13758 2.07420 1.95094 1.82049 1.84018 1.92434 1.98332 1.93637 2.10534 2.07230 2.10554 2.10400 2.10582 2.07328 2.09800 2.08954 2.09564 2.09933 2.08886 2.09498 2.08548 2.09992 2.09779 -1.18831 1.10791 3.06345 -0.44956 2.74303 -2.69447 0.49811 1.52014 -1.57046 -1.13660 0.87992 3.06632 1.12268 3.13920 -0.95758 -3.06224 -1.04572 1.14068 -3.09870 0.04234 -0.00622 3.13483 3.09555 -0.06014 0.00506 3.13256 0.00429 -3.13870 -3.13675 0.00345 -0.00198 3.13330 -3.12973 0.00555 -0.00109 -3.14042 -3.14128 0.00258 -0.00005 3.13928 -3.13531 0.00402 0.00001 0.00016 0.00010 -0.00001 -0.00011 0.00000 0.00002 -0.00006 0.00001 -0.00001 -0.00010 0.00000 -0.00001 0.00002 0.00003 -0.00001 -0.00006 0.00000 -0.00001 -0.00003 0.00011 -0.00010 -0.00001 -0.00006 -0.00003 0.00010 0.00008 -0.00008 0.00000 -0.00019 0.00007 -0.00001 0.00002 0.00014 -0.00005 -0.00001 -0.00005 0.00006 0.00001 0.00003 -0.00004 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00004 0.00003 -0.00005 -0.00004 0.00004 0.00005 -0.00002 -0.00002 -0.00002 -0.00003 0.00003 -0.00001 -0.00002 0.00004 -0.00001 -0.00003 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00011 -0.00002 0.00005 0.00009 0.00004 -0.00003 -0.00013 0.00009 -0.00001 0.00000 0.00006 0.00001 -0.00008 0.00004 -0.00004 0.00000 0.00006 0.00000 0.00000 -0.00009 0.00044 -0.00029 -0.00003 -0.00035 0.00006 0.00020 0.00026 -0.00023 -0.00001 -0.00051 -0.00006 0.00011 0.00006 0.00016 0.00021 0.00000 0.00006 -0.00005 0.00003 -0.00004 0.00001 0.00002 -0.00005 0.00003 -0.00003 0.00001 0.00002 -0.00001 0.00002 -0.00002 0.00150 0.00114 0.00124 0.00140 0.00096 0.00172 0.00128 0.00164 0.00120 0.00062 0.00028 0.00074 0.00067 0.00032 0.00078 0.00068 0.00034 0.00079 -0.00058 -0.00064 -0.00017 -0.00022 0.00041 0.00069 -0.00003 0.00025 0.00018 0.00015 0.00023 0.00020 0.00022 0.00017 -0.00005 -0.00011 0.00001 -0.00003 0.00004 0.00000 -0.00021 -0.00017 -0.00015 -0.00011 0.00048 0.00044 0.00014 -0.00006 -0.00029 -0.00001 0.00016 -0.00015 -0.00001 -0.00006 -0.00025 0.00001 0.00006 -0.00001 0.00009 -0.00001 -0.00014 -0.00001 -0.00002 -0.00032 -0.00026 -0.00042 -0.00007 0.00010 -0.00017 0.00089 -0.00018 0.00017 -0.00001 -0.00067 0.00016 -0.00044 -0.00001 0.00104 -0.00019 -0.00001 -0.00043 0.00044 0.00000 0.00026 -0.00025 0.00004 0.00009 -0.00013 0.00002 -0.00009 0.00007 -0.00003 -0.00003 0.00005 -0.00036 -0.00082 -0.00001 -0.00411 -0.00355 -0.00334 -0.00278 -0.00443 -0.00387 -0.00041 -0.00062 -0.00009 -0.00109 -0.00130 -0.00077 -0.00059 -0.00080 -0.00027 0.00085 0.00060 0.00032 0.00006 -0.00078 -0.00060 -0.00021 -0.00003 -0.00029 -0.00040 -0.00003 -0.00014 0.00007 0.00012 -0.00011 -0.00006 0.00014 0.00021 0.00025 0.00032 -0.00003 -0.00010 -0.00008 -0.00015 0.00037 0.00042 0.00019 0.00003 -0.00026 -0.00004 0.00003 -0.00006 -0.00002 -0.00006 -0.00019 0.00002 -0.00002 0.00003 0.00005 -0.00001 -0.00008 -0.00001 -0.00003 -0.00041 0.00017 -0.00071 -0.00009 -0.00025 -0.00010 0.00109 0.00007 -0.00006 -0.00002 -0.00117 0.00010 -0.00033 0.00005 0.00120 0.00002 -0.00001 -0.00038 0.00039 0.00003 0.00022 -0.00024 0.00005 0.00004 -0.00010 -0.00001 -0.00008 0.00009 -0.00003 0.00000 0.00003 0.00114 0.00032 0.00124 -0.00271 -0.00258 -0.00162 -0.00150 -0.00279 -0.00267 0.00022 -0.00033 0.00065 -0.00043 -0.00098 0.00000 0.00009 -0.00046 0.00052 0.00027 -0.00004 0.00015 -0.00016 -0.00036 0.00010 -0.00024 0.00022 -0.00011 -0.00025 0.00021 0.00006 0.00029 0.00029 -0.00016 -0.00017 0.00015 0.00018 0.00030 0.00032 -0.00024 -0.00027 -0.00024 -0.00026 3.84632 2.77618 1.87924 2.90200 2.90141 2.09876 2.67991 2.67926 2.07790 2.07877 2.66921 2.06890 2.66975 2.07064 2.67143 2.07086 2.67117 2.07068 2.07055 1.88008 1.95912 1.92848 1.79312 2.02873 1.89412 1.84055 2.07038 2.13752 2.07418 1.94976 1.82059 1.83985 1.92439 1.98452 1.93639 2.10532 2.07193 2.10594 2.10403 2.10604 2.07303 2.09806 2.08958 2.09555 2.09931 2.08878 2.09507 2.08545 2.09992 2.09782 -1.18717 1.10823 3.06469 -0.45227 2.74044 -2.69609 0.49662 1.51735 -1.57312 -1.13639 0.87958 3.06697 1.12225 3.13822 -0.95757 -3.06216 -1.04619 1.14120 -3.09843 0.04231 -0.00606 3.13467 3.09519 -0.06004 0.00482 3.13278 0.00418 -3.13896 -3.13654 0.00351 -0.00168 3.13359 -3.12990 0.00537 -0.00094 -3.14024 -3.14099 0.00290 -0.00030 3.13901 -3.13554 0.00376 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000191 0.000048 0.005611 0.001316 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.098112e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 5 3 19 4 5 11 6 7 12 13 8 14 9 15 10 16 10 17 18 2.0352 1.4689 0.9943 1.5357 1.5355 1.1106 1.4181 1.4178 1.0996 1.1001 1.4126 1.0948 1.4128 1.0957 1.4136 1.0959 1.4136 1.0958 1.0957 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 3 2 2 2 4 4 5 3 3 6 1 1 1 3 3 12 4 4 8 4 4 9 6 6 10 7 7 10 8 8 9 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 19 4 5 11 5 11 11 6 7 7 3 12 13 12 13 13 8 14 14 9 15 15 10 16 16 10 17 17 9 18 18 107.7443 112.2393 110.5343 102.7437 116.2524 108.5312 105.393 118.6197 122.4743 118.843 111.7804 104.3064 105.4345 110.2567 113.6359 110.9459 120.627 118.7342 120.6388 120.5505 120.6547 118.7899 120.2067 119.7217 120.0716 120.2827 119.6827 120.0336 119.4892 120.3164 120.1943 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 19 19 19 2 2 5 5 11 11 2 2 2 4 4 4 11 11 11 3 3 7 7 3 3 6 6 4 4 14 14 4 4 15 15 6 6 16 16 7 7 17 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 4 5 11 6 7 6 7 6 7 1 12 13 1 12 13 1 12 13 8 14 8 14 9 15 9 15 10 16 10 16 10 17 10 17 9 18 9 18 8 18 8 -68.0851 63.4788 175.5229 -25.7579 157.1638 -154.3818 28.5399 87.0978 -89.9805 -65.1225 50.4155 175.6874 64.325 179.863 -54.8651 -175.4537 -59.9156 65.3563 -177.5424 2.4262 -0.3562 179.6123 177.362 -3.4456 0.29 179.4824 0.2456 -179.8345 -179.7223 0.1976 -0.1132 179.5249 -179.3205 0.3177 -0.0627 -179.9327 -179.9823 0.1477 -0.003 179.8672 -179.6399 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 191.98899999999992 AuxInfo=1/0/N:10,8,9,6,7,5,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:19BrOCC3CC3C3C3C3C3HHHHHHHHH/rB:;s2;s3;s1s3;s4;s4;s6;s7;s8s9;s3;s5;s5;s6;s7;s8;s9;s10;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.135154 0.000000 2.875724 1.434071 0.000000 3.259696 2.381099 1.491666 0.000000 1.953777 2.418543 1.531966 2.507001 0.000000 3.286846 2.744583 2.500217 1.394752 3.333711 0.000000 4.315597 3.627102 2.500174 1.394798 3.333359 2.415831 0.000000 4.356688 4.108885 3.782084 2.415981 4.557410 1.394899 2.789742 0.000000 5.176993 4.744087 3.782015 2.415946 4.557073 2.789639 1.394896 2.415995 0.000000 5.194118 4.936537 4.281366 2.789700 5.059254 2.415877 2.416044 1.394774 1.394963 0.000000 3.857570 2.040429 1.096258 2.131726 2.165189 3.345566 2.644174 4.504488 4.011088 4.768459 0.000000 2.475652 2.679683 2.182400 3.458777 1.093734 4.273829 4.285519 5.565292 5.574209 6.113504 2.511535 0.000000 2.500072 3.386332 2.199072 2.781074 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-0.48651 0.04366 -0.30208 0.20485 -0.01279 -0.32996 0.48398 0.19798 0.12941 -0.06648 0.13451 -0.06441 0.02580 0.00647 0.02788 0.01330 -0.01561 -0.02128 -0.01460 -0.03205 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 C 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 H 1S 2S 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 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 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 C 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 H 1S|2S|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 1.21210 0.76636 1.36774 0.93817 1.35558 0.55085 0.16436 0.53225 0.02360 0.02277 0.03282 1.13232 0.85946 0.94487 0.91342 1.05578 1.25155 1.15092 0.26181 0.46009 0.38857 1.17436 0.81402 0.74351 0.57238 0.90005 0.90707 0.78091 0.08322 0.22914 0.04337 1.17432 0.81395 0.75790 0.34602 0.89365 0.91687 0.81419 -0.14479 -0.18157 0.12958 1.17442 0.81407 0.73102 0.78826 0.94369 0.74568 0.93244 0.26104 0.11124 0.21985 1.17436 0.81396 0.75659 0.53007 0.93301 0.91351 0.78312 0.07374 0.13731 0.21846 1.17434 0.81404 0.75104 0.53520 0.92007 0.92082 0.79909 0.09109 0.21530 0.23285 1.17438 0.81410 0.75594 0.50995 0.91802 0.92536 0.78324 -0.01268 0.15133 0.21123 1.17437 0.81413 0.75582 0.50055 0.92257 0.91530 0.78934 0.07266 0.06013 0.22654 1.17439 0.81413 0.75642 0.51677 0.93591 0.90526 0.78294 0.14509 0.00877 0.20335 0.52131 0.24684 0.51542 0.20673 0.51186 0.19299 0.51545 0.19876 0.52137 0.24478 0.52076 0.24699 0.52082 0.24911 0.52075 0.24673 0.49951 0.15131 0.7411 -2.7493 -0.3666 2.8710 -59.2203 -62.8799 -73.7022 -8.1506 3.7325 3.2065 6.0472 2.3876 -8.4348 -8.1506 3.7325 3.2065 -66.9304 -31.8662 33.9380 -26.6454 -29.1416 20.9801 -21.5868 -16.5915 12.7664 -3.2003 -1492.8388 -482.9173 -397.8837 -144.7323 154.1164 -78.1083 42.8059 84.2394 41.3489 -343.2771 -336.8263 -147.2529 21.5490 27.4759 -36.0751 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191.98899999999992 AuxInfo=1/0/N:10,8,9,6,7,5,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:19BrOCC3CC3C3C3C3C3HHHHHHHHH/rB:;s2;s3;s1s3;s4;s4;s6;s7;s8s9;s3;s5;s5;s6;s7;s8;s9;s10;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.339106 0.000000 2.969654 1.468869 0.000000 3.468933 2.494645 1.535656 0.000000 2.035191 2.469333 1.535498 2.608064 0.000000 4.483439 2.833228 2.540785 1.418129 3.861820 0.000000 3.697917 3.796791 2.589709 1.417837 3.048005 2.441577 0.000000 5.447070 4.231325 3.850308 2.459179 5.038405 1.412584 2.821881 0.000000 4.821438 4.928682 3.882291 2.458160 4.445135 2.820195 1.412781 2.442104 0.000000 5.595196 5.108958 4.380577 2.846281 5.279465 2.450124 2.451168 1.413637 1.413567 0.000000 3.929071 2.027514 1.110633 2.162374 2.120520 3.019936 3.092052 4.286053 4.336418 4.824016 0.000000 2.541080 2.657022 2.176237 3.541038 1.099591 4.677155 4.115396 5.951280 5.520486 6.308341 2.447836 0.000000 2.558093 3.446931 2.218636 2.892780 1.100069 4.288278 2.837105 5.290595 4.200585 5.260908 2.534029 1.812209 0.000000 4.806327 2.438555 2.708396 2.168520 4.151170 1.094805 3.428869 2.184093 3.914948 3.445747 3.093647 4.766059 4.782170 0.000000 3.436609 4.185943 2.823960 2.189762 2.729557 3.442700 1.095718 3.917361 2.165084 3.434587 3.255603 3.771198 2.165481 4.343671 0.000000 6.335996 4.847709 4.715305 3.448356 5.991011 2.175144 3.917723 1.095859 3.437332 2.179856 5.103259 6.843732 6.324636 2.513857 5.013216 0.000000 5.355694 5.904675 4.762100 3.447204 5.086881 3.915931 2.174819 3.436989 1.095760 2.179303 5.180069 6.167738 4.646712 5.010665 2.483114 4.345960 0.000000 6.559315 6.170414 5.476175 3.941977 6.347940 3.444257 3.444223 2.182347 2.180977 1.095700 5.895424 7.389243 6.278707 4.354262 4.336351 2.515835 2.513071 0.000000 2.847542 0.994347 2.009123 2.729410 2.662122 2.997767 3.926347 4.285577 4.979740 5.131859 2.860743 2.933895 3.689447 2.663402 4.324616 4.873995 5.931804 6.157972 0.000000 1.6603483 0.5349011 0.4642574 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= 119 119 119 119 119 MxSgAt= 19 MxSgA2= 19. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3003 NPrTT= 14928 LenC2= 2930 LenP2D= 10635. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 119 RedAO= T EigKep= 1.03D-03 NBF= 119 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 119 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= 118 118 118 118 118 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -398.143236523738 -398.190064712438 -0.046828188699 -398.309846245703 -0.119781533266 -398.314965677446 -0.005119431743 -398.317577542338 -0.002611864892 -398.317906982487 -0.000329440149 -398.317914883306 -0.000007900819 -398.317918142468 -0.000003259162 -398.317918159993 -0.000000017525 -398.317918167708 -0.000000007715 -398.317918168039 -0.000000000331 -398.317918168145 -0.000000000106 -398.317918168155 -0.000000000009 -398.317918168 13 3.880655276155e+02 -1.888768103655e+03 6.194552267711e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=26532598. IVT= 62499 IEndB= 62499 NGot= 939524096 MDV= 913968228 LenX= 913968228 LenY= 913953626 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= 7140 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2.91569318e-01 -1.08166631e+00 -1.44246686e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.005863087 0.021442804 -0.010252371 -0.006621004 0.013957725 0.018080155 0.004001172 -0.001130882 -0.004750966 0.004222205 -0.003104323 0.006519067 0.001059138 -0.015304305 -0.001688503 -0.000656136 0.014694542 0.007407577 -0.000596441 -0.007730368 -0.004124528 -0.003382422 0.007008415 0.001467235 -0.007506467 -0.007271773 -0.005669487 -0.012848080 0.003977099 -0.002208006 -0.001163685 -0.013119644 -0.007724469 0.006235869 -0.003992290 0.000101692 -0.002490378 -0.002615745 -0.003498590 0.006823710 -0.002220986 0.002023512 0.002873401 -0.006952349 -0.000671236 -0.001489649 0.006077618 0.001663152 -0.004462564 -0.004329479 -0.002378437 -0.006687858 0.001701894 -0.000861545 0.016826103 -0.001087955 0.006565749 0.021442804 0.007420884 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -398.333198545318 -398.333235717835 -0.000037172517 -398.333235253279 0.000000464556 -398.333236073506 -0.000000820228 -398.333236083985 -0.000000010479 -398.333236091370 -0.000000007385 -398.333236091642 -0.000000000273 -398.333236091653 -0.000000000011 -398.333236091660 -0.000000000007 -398.333236092 9 3.874329648458e+02 -1.866530707690e+03 6.085598964420e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=26530907. IVT= 62499 IEndB= 62499 NGot= 939524096 MDV= 913968228 LenX= 913968228 LenY= 913953626 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= 7140 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 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 -18.770623 -9.979594 -9.963628 -9.923386 -9.913554 -9.912095 -9.911139 -9.910737 -9.907480 -0.943130 -0.783971 -0.759962 -0.705850 -0.679280 -0.660943 -0.584735 -0.549623 -0.532846 -0.480920 -0.448552 -0.430389 -0.417029 -0.408895 -0.399003 -0.378452 -0.369995 -0.342948 -0.323807 -0.320342 -0.306548 -0.286366 -0.256482 -0.251153 -0.238547 -0.229921 -0.225213 -0.065048 -0.045322 -0.042601 0.028080 0.039981 0.044727 0.065154 0.083302 0.102689 0.108507 0.121111 0.130576 0.138282 0.141572 0.154973 0.166890 0.178578 0.190476 0.198367 0.216038 0.231747 0.261922 0.270299 0.283305 0.286967 0.309960 0.325774 0.330703 0.336066 0.343921 0.352995 0.366202 0.381328 0.382034 0.389920 0.402297 0.408930 0.413318 0.430998 0.437790 0.447884 0.462952 0.476939 0.495957 0.502979 0.540488 0.570665 0.605220 0.616382 0.623704 0.655975 0.669562 0.717800 0.740686 0.812593 0.863681 0.902172 0.904499 0.941937 0.948287 0.979818 1.007509 1.037086 1.053846 1.089831 1.111285 1.134721 1.184786 1.263727 1.297944 1.339374 1.472561 1.658883 6.408822 22.292333 22.498830 22.548258 22.551092 22.605613 22.650948 22.676939 22.771530 41.488411 29.118317 15.959608 15.957565 15.955366 15.954828 15.955786 15.956057 15.956090 15.954829 2.489458 1.490944 0.923336 1.412271 1.604345 1.460212 1.480356 1.458477 1.513800 1.104464 1.359842 1.153238 1.304717 1.220184 1.433961 1.209075 1.269188 1.017802 1.114088 1.497935 1.387351 1.943343 0.862084 0.824628 1.856595 1.167986 1.388357 1.302389 1.426724 1.378182 0.572616 0.759976 0.558150 0.908831 1.446719 1.284817 1.455523 1.182627 1.128561 1.494075 1.179868 1.358202 1.347803 1.420101 1.206576 1.724976 0.918853 1.112031 1.307562 1.261017 1.479334 1.338811 1.707241 1.458204 1.700849 1.520823 1.713289 1.553585 1.774023 1.519593 1.749392 1.522995 1.648607 1.787434 1.616126 1.369633 2.112708 1.439984 1.772331 2.131749 1.593708 1.646771 1.522447 2.028305 2.131651 2.127109 3.324333 1.893854 2.234521 2.897461 2.309759 2.716656 3.204465 2.911912 3.044200 2.927193 2.992983 2.987255 2.912067 3.049067 2.660354 2.699694 2.687341 2.563746 2.572680 2.663474 2.814028 2.883715 2.918540 4.788462 3.081776 57.407956 57.409118 57.403244 57.405852 57.391500 57.386065 57.396494 57.381168 105.850091 3.874329648458D+02 PT3092S 2017-07-26T14:00:45.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br O C C C C C C C C H H H H H H H H H 0.033399 -0.418770 -0.248028 0.479892 -0.721699 -0.334126 -0.453856 -0.230855 -0.231427 -0.243032 0.231850 0.277850 0.295152 0.285795 0.233852 0.232250 0.230063 0.232519 0.349171 0.00000 -9.91209 -9.91114 -9.91074 -9.90748 -0.94313 -0.78397 -0.75996 -0.70585 -0.67928 -0.66094 -0.58474 -0.54962 -0.53285 -0.48092 -0.44855 -0.43039 -0.41703 -0.40889 -0.39900 -0.37845 -0.37000 -0.34295 -0.32381 -0.32034 -0.30655 -0.28637 -0.25648 -0.25115 -0.23855 -0.22992 -0.22521 -0.06505 -0.04532 -0.04260 0.02808 0.03998 0.04473 0.06515 0.08330 0.10269 0.10851 0.12111 0.13058 0.13828 0.14157 0.15497 0.16689 0.17858 0.19048 0.19837 0.21604 0.23175 0.26192 0.27030 0.28331 0.28697 0.30996 0.32577 0.33070 0.33607 0.34392 0.35300 0.36620 0.38133 0.38203 0.38992 0.40230 0.40893 0.41332 0.43100 0.43779 0.44788 0.46295 0.47694 0.49596 0.50298 0.54049 0.57066 0.60522 0.61638 0.62370 0.65598 0.66956 0.71780 0.74069 0.81259 0.86368 0.90217 0.90450 0.94194 0.94829 0.97982 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-0.56468 0.24020 3.40340 -1.58210 -0.14669 -0.21771 -1.17842 -0.25798 0.26809 -0.29698 -0.12808 -0.48817 0.28154 0.72664 0.18022 0.03871 1.17829 0.33383 0.26593 -0.32142 0.72177 2.69716 1.41121 -2.65952 -0.48107 -0.87985 -2.29307 0.09148 0.04872 -0.09143 0.04759 -0.10611 -0.03938 -0.05144 0.06126 -0.00326 -0.03767 0.00284 0.00023 0.00007 -0.00012 -0.00002 -0.00008 -0.00010 -0.00010 -0.00008 0.00006 0.12988 -0.03119 -0.03013 0.05984 -0.00769 0.04499 0.08423 -0.02642 0.09984 0.09062 -0.11893 -0.05089 0.03970 0.08056 0.07520 0.00218 0.02357 0.00467 -0.01940 0.07574 -0.03445 -0.12032 0.00370 -0.01918 -0.00305 0.00869 0.01059 0.01677 0.02400 0.00197 0.08355 0.05988 -0.04705 -0.08110 0.02399 -0.04854 0.00723 0.02539 -0.02743 -0.11645 -0.02781 -0.06746 0.05351 0.03287 -0.02162 0.03328 0.02601 0.03516 0.01073 -0.02855 0.00688 -0.03114 -0.04319 -0.05096 0.00407 -0.06388 -0.04652 -0.03742 -0.02926 0.07631 0.01797 -0.07682 -0.03947 0.05679 -0.01415 -0.00453 0.03901 0.00630 -0.00215 0.01088 0.02182 -0.02156 -0.03614 -0.17235 -0.08750 0.09263 -0.10079 -0.00847 -0.33043 0.08407 -0.32654 0.15373 0.36114 -0.00034 -0.37182 -0.05154 -0.05505 0.17080 0.23299 -0.30967 -0.70606 -0.80069 -0.20707 0.11957 0.07266 -0.00702 -0.25789 -0.07525 0.13659 0.54750 0.02933 0.00620 0.00035 0.00589 0.00365 -0.00297 -0.00038 -0.00434 0.00318 -0.02056 0.00070 0.00087 -0.00021 -0.00025 0.00004 0.00030 0.00038 0.00026 0.00012 0.00845 -0.01001 -0.00295 0.01803 -0.00217 0.01649 0.03708 -0.01567 0.05041 0.06052 -0.07491 -0.04668 0.04109 0.06229 0.05365 0.00252 0.02424 0.00341 0.00015 0.05653 -0.02842 -0.10193 0.03325 0.01216 -0.00846 0.00553 0.02785 0.04652 0.07520 -0.06172 0.44026 0.30133 -0.24181 -0.75969 0.34992 -0.21923 0.41400 0.29138 -0.18395 -1.11518 -0.19427 -0.52491 0.13749 -0.18901 0.03198 -0.18386 0.22865 0.20697 -0.20782 0.01455 0.00083 -0.13340 -0.06536 -0.34551 0.18681 -0.00894 0.21513 -0.15607 -0.02934 -0.12850 -0.26335 0.03485 -0.02188 0.37808 -0.14476 0.14177 -0.04351 0.17408 0.31300 -0.48599 -0.19618 0.17806 -0.21144 -0.07428 -0.06573 0.09220 -0.05477 0.04658 0.14495 -0.01977 0.25184 0.14159 -1.99273 -0.13379 0.79415 -0.30090 -0.07950 0.23651 -0.20805 0.29192 0.15164 0.61115 0.25017 -0.14953 -0.00063 0.19168 -0.19881 -0.44752 -0.15819 -0.41782 -0.46696 -0.01726 0.00230 -0.00532 0.00481 -0.03114 0.02796 0.00030 0.00244 -0.02344 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 C 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 H 1S 2S 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 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 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 C 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 H 1S|2S|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 1.21374 0.76844 1.36213 1.14169 1.14813 0.55219 0.36479 0.38942 0.02839 0.02384 0.02601 1.13237 0.85946 0.94855 0.90787 1.25904 1.02252 1.15329 0.48048 0.24992 0.40939 1.17444 0.81403 0.74199 0.55344 0.85240 0.82570 0.87266 0.03196 0.16922 0.12179 1.17441 0.81400 0.75563 0.41361 0.87684 0.84008 0.86393 -0.06749 0.01572 -0.06364 1.17449 0.81409 0.73006 0.81854 0.95674 0.81829 0.80654 0.27909 0.17360 0.14060 1.17439 0.81406 0.75217 0.55551 0.91229 0.83235 0.86695 0.08220 0.17306 0.21041 1.17438 0.81405 0.75106 0.55670 0.90960 0.84291 0.86202 0.04905 0.23522 0.16574 1.17442 0.81415 0.75579 0.52283 0.90511 0.83895 0.85877 0.01727 0.20034 0.13305 1.17442 0.81414 0.75569 0.52403 0.90656 0.83250 0.86498 0.05322 0.13835 0.17028 1.17443 0.81417 0.75638 0.53033 0.92487 0.82754 0.84897 0.15281 0.12809 0.08031 0.51001 0.23740 0.50790 0.18401 0.51036 0.21921 0.51182 0.21526 0.51809 0.25948 0.51589 0.25571 0.51600 0.25650 0.51570 0.25374 0.48182 0.16982 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br O C C C C C C C C H H H H H H H H H -0.018766 -0.422892 -0.157629 0.376915 -0.712025 -0.373389 -0.360724 -0.220684 -0.234159 -0.237910 0.252585 0.308087 0.270437 0.272919 0.222423 0.228395 0.227499 0.230558 0.348358 0.00000 -4.85747419e-01 -4.97160650e-01 -3.48938107e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2346 -1.2637 -0.0887 1.7689 -67.9792 -62.7910 -73.5501 -4.2689 1.0561 3.4489 0.1276 5.3158 -5.4433 -4.2689 1.0561 3.4489 -116.5144 5.5152 73.8923 -16.3576 3.2458 19.6793 -47.3175 2.9351 24.2173 -7.6853 -1732.4297 -297.6785 -747.6790 31.3937 224.8683 65.0313 -45.1801 207.0030 -60.2464 -311.6859 -455.9173 -152.9975 -8.5680 60.0324 28.7459 0 -398.3332361 6.909E-9 6.562E-5 0.0948431,3.9521442,-4.0469873,-3.1738577,0.7852157,2.5641517 C01 [X(C8H9Br1O1)] -0.4857474 -0.4971606 -0.0348938 @ -0.000051393 0.000045147 0.000013223 0.000157138 0.000032201 0.000099890 -0.000046647 -0.000177653 -0.000166109 -0.000002070 -0.000006183 -0.000038591 -0.000071603 -0.000026126 0.000155786 -0.000182144 0.000084157 0.000016772 0.000087485 0.000063723 0.000053986 0.000128821 -0.000046224 0.000011628 -0.000029978 0.000023806 0.000024161 -0.000016706 -0.000039608 -0.000047129 -0.000052311 0.000046983 0.000052302 0.000014858 -0.000003154 -0.000003483 0.000050141 0.000030044 -0.000074698 0.000037110 -0.000037604 -0.000003130 -0.000017138 -0.000027025 -0.000021400 -0.000013210 -0.000014652 -0.000004252 0.000006442 -0.000015560 0.000003661 0.000009509 -0.000004648 -0.000006186 -0.000008304 0.000072377 -0.000066427 191.98899999999992 AuxInfo=1/0/N:10,8,9,6,7,5,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:19BrOCC3CC3C3C3C3C3HHHHHHHHH/rB:;s2;s3;s1s3;s4;s4;s6;s7;s8s9;s3;s5;s5;s6;s7;s8;s9;s10;s2;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000102812 EM64L-G09RevD.01 26-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C8H9BrO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 191.98899999999992 0 1 AuxInfo=1/0/N:10,8,9,6,7,5,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:19BrOCC3CC3C3C3C3C3HHHHHHHHH/rB:;s2;s3;s1s3;s4;s4;s6;s7;s8s9;s3;s5;s5;s6;s7;s8;s9;s10;s2;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28671.inp" -scrdir="/scratch/" chk=000102812-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 000102812 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 79 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 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 3 0 0 0 0 0 0 0 0 0 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 (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| 0.000274 0.000092 0.032875 0.011570 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.099312e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 472.2046139472 119 271 119 36 36 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191.98899999999992 AuxInfo=1/0/N:10,8,9,6,7,5,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:19BrOCC3CC3C3C3C3C3HHHHHHHHH/rB:;s2;s3;s1s3;s4;s4;s6;s7;s8s9;s3;s5;s5;s6;s7;s8;s9;s10;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.339105 0.000000 2.969653 1.468869 0.000000 3.468933 2.494646 1.535657 0.000000 2.035190 2.469332 1.535498 2.608064 0.000000 4.483438 2.833228 2.540785 1.418128 3.861819 0.000000 3.697916 3.796791 2.589709 1.417837 3.048004 2.441577 0.000000 5.447070 4.231325 3.850308 2.459178 5.038405 1.412584 2.821881 0.000000 4.821438 4.928683 3.882292 2.458160 4.445135 2.820195 1.412782 2.442104 0.000000 5.595196 5.108958 4.380578 2.846280 5.279465 2.450123 2.451168 1.413636 1.413566 0.000000 3.929070 2.027514 1.110633 2.162375 2.120520 3.019936 3.092053 4.286054 4.336419 4.824016 0.000000 2.541080 2.657022 2.176237 3.541039 1.099590 4.677155 4.115396 5.951280 5.520487 6.308341 2.447836 0.000000 2.558092 3.446930 2.218636 2.892780 1.100069 4.288278 2.837105 5.290595 4.200586 5.260908 2.534029 1.812208 0.000000 4.806327 2.438556 2.708396 2.168520 4.151170 1.094805 3.428869 2.184093 3.914948 3.445747 3.093646 4.766060 4.782170 0.000000 3.436608 4.185943 2.823961 2.189763 2.729557 3.442700 1.095719 3.917361 2.165085 3.434588 3.255603 3.771197 2.165481 4.343671 0.000000 6.335996 4.847709 4.715305 3.448355 5.991011 2.175144 3.917723 1.095859 3.437332 2.179856 5.103259 6.843732 6.324636 2.513856 5.013217 0.000000 5.355694 5.904675 4.762100 3.447204 5.086881 3.915930 2.174819 3.436988 1.095759 2.179303 5.180069 6.167738 4.646712 5.010664 2.483115 4.345959 0.000000 6.559315 6.170414 5.476176 3.941976 6.347940 3.444256 3.444224 2.182346 2.180977 1.095700 5.895425 7.389243 6.278707 4.354262 4.336351 2.515834 2.513071 0.000000 2.847542 0.994348 2.009123 2.729411 2.662122 2.997767 3.926347 4.285577 4.979740 5.131859 2.860744 2.933896 3.689447 2.663403 4.324616 4.873994 5.931804 6.157971 0.000000 C8H9BrO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191.98899999999992 AuxInfo=1/0/N:10,8,9,6,7,5,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:19BrOCC3CC3C3C3C3C3HHHHHHHHH/rB:;s2;s3;s1s3;s4;s4;s6;s7;s8s9;s3;s5;s5;s6;s7;s8;s9;s10;s2;/rC:;;;;;;;;;;;;;;;;;;; 1.6603484 0.5349012 0.4642574 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= 3003 NPrTT= 14928 LenC2= 2930 LenP2D= 10635. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 119 RedAO= T EigKep= 1.03D-03 NBF= 119 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 119 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= 118 118 118 118 118 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -398.179415983707 -398.219644215306 -0.040228231599 -398.324286029052 -0.104641813746 -398.330062673646 -0.005776644594 -398.332694187345 -0.002631513699 -398.333173783933 -0.000479596588 -398.333180617164 -0.000006833230 -398.333184296928 -0.000003679764 -398.333184318339 -0.000000021411 -398.333184331070 -0.000000012731 -398.333184331803 -0.000000000734 -398.333184331968 -0.000000000164 -398.333184331978 -0.000000000010 -398.333184332 13 3.874329340399e+02 -1.866530668067e+03 6.085599357476e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=26531103. IVT= 62695 IEndB= 62695 NGot= 939524096 MDV= 913968032 LenX= 913968032 LenY= 913953430 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= 7140 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523783 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=26525513. 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= 7140 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 59 vectors produced by pass 0 Test12= 4.98D-15 1.67D-09 XBig12= 1.69D+02 7.05D+00. AX will form 59 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 4.98D-15 1.67D-09 XBig12= 3.72D+01 1.12D+00. 57 vectors produced by pass 2 Test12= 4.98D-15 1.67D-09 XBig12= 2.08D-01 7.24D-02. 57 vectors produced by pass 3 Test12= 4.98D-15 1.67D-09 XBig12= 4.27D-05 7.57D-04. 35 vectors produced by pass 4 Test12= 4.98D-15 1.67D-09 XBig12= 1.34D-08 1.53D-05. 3 vectors produced by pass 5 Test12= 4.98D-15 1.67D-09 XBig12= 1.17D-12 1.64D-07. 2 vectors produced by pass 6 Test12= 4.98D-15 1.67D-09 XBig12= 4.30D-16 2.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 270 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 113.474 4.662 98.133 9.510 -3.636 80.681 183.253 10.586 193.098 24.861 -12.296 151.861 (Enter /mnt/data/applications/G09/g09/l716.exe) PT561.800S 2017-07-26T14:03:34.000+02:00 -18.77063 -9.97960 -9.96362 -9.92339 -9.91355 -9.91210 -9.91114 -9.91074 -9.90748 -0.94314 -0.78397 -0.75996 -0.70585 -0.67928 -0.66094 -0.58473 -0.54962 -0.53285 -0.48092 -0.44855 -0.43039 -0.41703 -0.40889 -0.39900 -0.37845 -0.36999 -0.34294 -0.32380 -0.32034 -0.30655 -0.28637 -0.25647 -0.25114 -0.23855 -0.22992 -0.22521 -0.06504 -0.04533 -0.04260 0.02810 0.04002 0.04481 0.06516 0.08330 0.10269 0.10851 0.12111 0.13058 0.13829 0.14158 0.15497 0.16689 0.17858 0.19048 0.19837 0.21603 0.23175 0.26191 0.27031 0.28332 0.28699 0.30993 0.32577 0.33069 0.33606 0.34390 0.35299 0.36620 0.38135 0.38203 0.38996 0.40231 0.40890 0.41338 0.43099 0.43780 0.44792 0.46298 0.47694 0.49595 0.50298 0.54050 0.57066 0.60521 0.61637 0.62371 0.65589 0.66956 0.71780 0.74069 0.81258 0.86367 0.90218 0.90450 0.94194 0.94829 0.97984 1.00750 1.03710 1.05386 1.08985 1.11129 1.13473 1.18478 1.26372 1.29794 1.33937 1.47255 1.65888 6.40881 22.29233 22.49883 22.54826 22.55109 22.60561 22.65095 22.67694 22.77153 41.48840 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br O C C C C C C C C H H H H H H H H H -0.018794 -0.422882 -0.157756 0.377002 -0.711901 -0.373462 -0.360736 -0.220697 -0.234112 -0.237936 0.252634 0.308055 0.270413 0.272928 0.222431 0.228397 0.227478 0.230573 0.348364 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Br O C C C C C C C C -0.018794 -0.074518 0.094878 0.377002 -0.133433 -0.100535 -0.138304 0.007700 -0.006634 -0.007363 0.00000 -4.02240917e-01 -2.76196401e-01 4.96246062e-01 1.13473574e+02 4.66232338e+00 9.81328018e+01 9.51043183e+00 -3.63620916e+00 8.06805812e+01 -21.6876 -9.8295 -4.4627 -0.0005 -0.0005 -0.0004 16.6787 56.3557 137.2039 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.6474 56.3359 137.2021 168.4125 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