Gaussian 09 GINC-KIMIK2102 CBGUSER 000156554 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 188.00029999999992 0 1 AuxInfo=1/0/N:7,10,5,9,3,2,4,6,8,1/CRV:2.3,4.2,9.3/rA:25BrCCCCCCC3C2C3HHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s1s6;s8;s9;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17575.inp" -scrdir="/scratch/" chk=000156554.chk nprocshared=8 mem=21GB #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 000156554 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 79 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 10 10 8 3 4 11 12 5 13 14 6 15 16 7 17 18 8 19 20 21 22 23 9 10 24 25 1.8573 1.5302 1.5314 1.0966 1.0966 1.5284 1.0967 1.0969 1.5342 1.0976 1.0975 1.5203 1.0962 1.0962 1.498 1.0976 1.098 1.0947 1.0945 1.0947 1.2999 1.2985 1.0837 1.0838 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 3 3 3 4 4 11 2 2 2 5 5 13 2 2 2 6 6 15 3 3 3 7 7 17 4 4 4 8 8 19 5 5 5 21 21 22 1 1 6 9 9 24 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 10 10 10 4 11 12 11 12 12 5 13 14 13 14 14 6 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 21 22 23 22 23 23 6 9 9 24 25 25 111.2169 109.7506 109.6385 109.5524 109.377 107.2178 111.3086 109.6423 109.5287 109.6659 109.4677 107.1339 113.3093 109.2414 108.8604 109.267 109.3615 106.58 111.4927 109.8909 109.8419 109.0642 109.2261 107.223 113.8828 109.2961 108.849 109.6685 109.1633 105.652 111.0105 110.268 110.9935 108.0702 108.3144 108.0777 118.0328 115.3552 126.4912 120.5924 120.6094 118.7982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A43 A44 8 8 9 9 10 10 15 15 -1 -2 180.3366 estimate D2E/DX2|estimate D2E/DX2 180.375 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 4 4 4 11 11 11 12 12 12 3 3 3 11 11 11 12 12 12 2 2 2 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 4 4 19 19 20 20 1 1 6 6 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 5 13 14 5 13 14 5 13 14 6 15 16 6 15 16 6 15 16 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 21 22 23 21 22 23 21 22 23 1 9 1 9 1 9 24 25 24 25 178.4205 -60.0615 57.2283 -60.1915 61.3264 178.6163 57.3282 178.8461 -63.864 -178.9923 58.9384 -57.0776 59.504 -62.5653 -178.5814 -57.7468 -179.8161 64.1679 -178.6524 -57.6031 60.1272 59.8434 -179.1073 -61.377 -57.4245 63.6248 -178.6449 176.9124 53.8857 -61.0483 -61.0325 175.9408 61.0068 55.278 -67.7487 177.3173 60.3423 -179.9198 -60.1834 -61.1881 58.5498 178.2862 -178.0794 -58.3414 61.3949 -86.4454 89.3554 36.3778 -147.8214 151.6888 -32.5104 157.2208 -22.6311 -18.6863 161.4618 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 133 150 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 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4005 NPrTT= 19350 LenC2= 3719 LenP2D= 12643. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 131 RedAO= T EigKep= 1.60D-03 NBF= 131 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 131 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00191 0.00272 0.00328 0.00371 0.00384 0.00498 0.01656 0.02200 0.03271 0.03480 0.03487 0.03557 0.03573 0.03927 0.04088 0.04812 0.04820 0.04835 0.04884 0.05353 0.05546 0.05613 0.06767 0.08186 0.08398 0.08411 0.08444 0.09639 0.12109 0.12237 0.12266 0.12274 0.12996 0.14517 0.15973 0.16000 0.16030 0.16182 0.16468 0.20925 0.21865 0.21906 0.22069 0.22392 0.24993 0.25651 0.29082 0.29317 0.29494 0.29817 0.31433 0.32839 0.33913 0.33945 0.33980 0.33989 0.34035 0.34051 0.34060 0.34092 0.34107 0.34213 0.34275 0.34282 0.35235 0.35544 0.36493 0.66475 0.71164 RFO step: Lambda=-1.13654869D-07. 1 2 3 0.00202080 0.00000249 0.00000000 0.00000194 0.00000056 0.00000056 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 3.80041 2.92040 2.92000 2.09825 2.09832 2.92162 2.09793 2.09749 2.93038 2.09398 2.09205 2.91800 2.09630 2.09632 2.85974 2.09447 2.09343 2.09084 2.08932 2.09107 2.49843 2.51632 2.07516 2.07517 1.97208 1.90686 1.90600 1.91191 1.90754 1.85582 1.97583 1.90930 1.90776 1.90592 1.90657 1.85452 1.95425 1.91837 1.91432 1.90462 1.90700 1.86298 1.97113 1.90505 1.90529 1.91174 1.91210 1.85488 1.99555 1.90557 1.90928 1.90235 1.87626 1.87077 1.93658 1.94657 1.93730 1.88146 1.87785 1.88130 1.99291 2.04509 2.24518 2.12111 2.12188 2.04019 3.13771 3.12541 -3.13930 -1.00954 1.01440 -1.00617 1.12359 -3.13566 1.01697 -3.13645 -1.11251 -3.13935 1.02391 -1.01922 1.01353 -1.10639 3.13367 -1.01330 -3.13323 1.10683 -3.13943 -1.00846 1.01216 1.01211 -3.14011 -1.11949 -1.00928 1.12169 -3.14088 3.12758 0.99157 -1.05063 -1.02779 3.11939 1.07719 1.00324 -1.13277 3.10822 1.04205 3.13993 -1.04509 -1.08516 1.01272 3.11089 -3.11337 -1.01549 1.08267 -1.19883 1.94276 0.93893 -2.20266 2.96114 -0.18045 1.58147 -1.56372 -1.56257 1.57543 -0.00010 -0.00004 -0.00003 -0.00004 -0.00003 -0.00003 -0.00004 -0.00003 0.00000 -0.00003 -0.00003 -0.00006 -0.00003 -0.00003 -0.00003 -0.00002 -0.00005 -0.00003 -0.00003 -0.00003 -0.00008 -0.00008 -0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00003 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00004 0.00004 0.00002 0.00000 -0.00002 -0.00002 0.00005 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00020 -0.00005 -0.00005 -0.00003 -0.00003 -0.00005 -0.00003 -0.00003 -0.00005 -0.00003 -0.00002 -0.00007 -0.00003 -0.00003 -0.00003 -0.00004 -0.00003 -0.00003 -0.00003 -0.00003 -0.00001 -0.00001 -0.00002 -0.00003 -0.00004 0.00001 0.00002 0.00000 0.00000 0.00002 -0.00005 0.00000 0.00001 0.00001 0.00001 0.00002 0.00004 -0.00001 0.00000 -0.00001 -0.00004 0.00001 -0.00004 0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00010 0.00000 0.00004 -0.00004 0.00011 -0.00001 0.00000 -0.00003 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00003 0.00003 0.00001 -0.00002 0.00000 -0.00031 -0.00011 -0.00004 -0.00006 -0.00003 -0.00007 -0.00008 -0.00005 -0.00003 -0.00004 -0.00002 -0.00011 -0.00012 -0.00013 -0.00009 -0.00010 -0.00011 -0.00011 -0.00012 -0.00013 -0.00002 -0.00004 0.00001 0.00000 -0.00002 0.00003 -0.00003 -0.00006 0.00000 -0.00028 -0.00017 -0.00018 -0.00026 -0.00015 -0.00016 -0.00028 -0.00016 -0.00017 0.00004 0.00003 0.00002 0.00005 0.00003 0.00002 0.00003 0.00002 0.00001 -0.00054 -0.00099 -0.00063 -0.00108 -0.00060 -0.00105 -0.00024 -0.00060 0.00036 0.00000 -0.00028 -0.00004 0.00003 -0.00006 -0.00004 0.00000 -0.00005 -0.00005 0.00007 -0.00006 -0.00005 -0.00005 -0.00004 -0.00005 -0.00006 0.00001 -0.00010 -0.00005 -0.00004 -0.00004 -0.00005 -0.00009 0.00001 -0.00004 0.00006 0.00003 -0.00004 -0.00004 -0.00001 -0.00001 0.00000 0.00007 -0.00002 -0.00002 -0.00001 -0.00001 0.00010 -0.00005 -0.00001 0.00001 -0.00006 0.00000 -0.00002 -0.00003 0.00000 0.00004 0.00005 -0.00004 0.00018 0.00001 -0.00005 -0.00002 -0.00012 0.00000 -0.00006 0.00007 0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00008 0.00008 0.00009 0.00012 -0.00022 -0.00014 0.00085 0.00082 0.00084 0.00085 0.00084 0.00086 0.00087 0.00082 0.00084 0.00085 0.00232 0.00227 0.00230 0.00226 0.00221 0.00224 0.00230 0.00225 0.00229 0.00130 0.00131 0.00125 0.00123 0.00125 0.00119 0.00127 0.00128 0.00122 0.00123 0.00112 0.00115 0.00124 0.00114 0.00117 0.00121 0.00111 0.00114 0.00029 0.00032 0.00034 0.00032 0.00034 0.00037 0.00031 0.00033 0.00036 0.00052 0.00086 0.00063 0.00098 0.00055 0.00090 0.00004 0.00007 0.00001 0.00004 -0.00048 -0.00009 -0.00003 -0.00009 -0.00007 -0.00005 -0.00009 -0.00008 0.00002 -0.00009 -0.00007 -0.00012 -0.00007 -0.00008 -0.00010 -0.00003 -0.00013 -0.00008 -0.00007 -0.00007 -0.00006 -0.00011 -0.00001 -0.00007 0.00002 0.00004 -0.00002 -0.00004 0.00000 0.00001 -0.00005 0.00007 -0.00001 -0.00001 0.00000 0.00001 0.00014 -0.00006 -0.00001 0.00001 -0.00010 0.00001 -0.00006 -0.00001 0.00002 0.00003 0.00004 -0.00001 0.00009 0.00001 -0.00002 -0.00006 -0.00001 -0.00001 -0.00005 0.00003 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00011 0.00011 0.00011 0.00011 -0.00021 -0.00045 0.00074 0.00078 0.00078 0.00082 0.00077 0.00078 0.00081 0.00079 0.00079 0.00083 0.00221 0.00215 0.00218 0.00218 0.00211 0.00214 0.00219 0.00213 0.00216 0.00128 0.00127 0.00126 0.00124 0.00122 0.00122 0.00123 0.00122 0.00121 0.00095 0.00096 0.00098 0.00098 0.00099 0.00101 0.00094 0.00095 0.00097 0.00033 0.00035 0.00036 0.00036 0.00038 0.00039 0.00034 0.00035 0.00037 -0.00002 -0.00013 0.00001 -0.00010 -0.00004 -0.00016 -0.00020 -0.00053 0.00037 0.00004 3.79993 2.92031 2.91997 2.09817 2.09825 2.92157 2.09785 2.09741 2.93040 2.09389 2.09198 2.91788 2.09623 2.09624 2.85964 2.09445 2.09329 2.09076 2.08926 2.09100 2.49837 2.51622 2.07515 2.07510 1.97210 1.90691 1.90598 1.91187 1.90753 1.85582 1.97578 1.90937 1.90775 1.90591 1.90657 1.85453 1.95439 1.91831 1.91431 1.90463 1.90690 1.86299 1.97107 1.90505 1.90531 1.91177 1.91214 1.85487 1.99564 1.90558 1.90926 1.90230 1.87624 1.87076 1.93653 1.94660 1.93731 1.88149 1.87785 1.88129 1.99291 2.04498 2.24529 2.12121 2.12199 2.03998 3.13726 3.12615 -3.13852 -1.00876 1.01522 -1.00540 1.12436 -3.13484 1.01776 -3.13566 -1.11168 -3.13714 1.02606 -1.01704 1.01571 -1.10428 3.13581 -1.01111 -3.13110 1.10899 -3.13815 -1.00719 1.01342 1.01334 -3.13889 -1.11827 -1.00805 1.12291 -3.13966 3.12853 0.99253 -1.04965 -1.02681 3.12038 1.07819 1.00418 -1.13182 3.10918 1.04239 3.14028 -1.04474 -1.08479 1.01310 3.11127 -3.11303 -1.01513 1.08304 -1.19885 1.94263 0.93893 -2.20276 2.96109 -0.18060 1.58127 -1.56424 -1.56220 1.57547 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000022 0.006726 0.002021 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.962744e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 10 10 8 3 4 11 12 5 13 14 6 15 16 7 17 18 8 19 20 21 22 23 9 10 24 25 2.0111 1.5454 1.5452 1.1103 1.1104 1.5461 1.1102 1.1099 1.5507 1.1081 1.1071 1.5441 1.1093 1.1093 1.5133 1.1083 1.1078 1.1064 1.1056 1.1065 1.3221 1.3316 1.0981 1.0981 -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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 3 3 3 4 4 11 2 2 2 5 5 13 2 2 2 6 6 15 3 3 3 7 7 17 4 4 4 8 8 19 5 5 5 21 21 22 1 1 6 9 9 24 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 10 10 10 4 11 12 11 12 12 5 13 14 13 14 14 6 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 21 22 23 22 23 23 6 9 9 24 25 25 112.9921 109.2552 109.2059 109.5444 109.2938 106.3305 113.2069 109.3948 109.3068 109.2012 109.2385 106.2564 111.9704 109.9143 109.6823 109.1268 109.2632 106.741 112.9375 109.1516 109.165 109.5348 109.5555 106.2769 114.3367 109.1809 109.3934 108.9969 107.5015 107.1872 110.9579 111.5301 110.9993 107.8 107.5926 107.7906 114.1855 117.175 128.6395 121.5305 121.5746 116.8945 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A43 8 9 10 15 -1 179.7776 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 4 4 4 11 11 11 12 12 12 3 3 3 11 11 11 12 12 12 2 2 2 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 4 4 19 19 20 20 1 1 6 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 5 13 14 5 13 14 5 13 14 6 15 16 6 15 16 6 15 16 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 21 22 23 21 22 23 21 22 23 1 9 1 9 1 9 24 25 24 -179.8687 -57.8425 58.1209 -57.6495 64.3768 -179.6599 58.2682 -179.7055 -63.7422 -179.8716 58.6658 -58.3968 58.0712 -63.3914 179.546 -58.058 -179.5206 63.4168 -179.8761 -57.7807 57.9925 57.9895 -179.9151 -64.1419 -57.8275 64.2678 -179.959 179.1974 56.813 -60.1965 -58.8878 178.7279 61.7183 57.4817 -64.9027 178.0877 59.7051 179.9047 -59.8794 -62.1748 58.0248 178.2407 -178.3828 -58.1832 62.0326 -68.6881 111.3122 53.7965 -126.2032 169.6607 -10.3389 90.6115 -89.5943 -89.5288 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.00029999999992 AuxInfo=1/0/N:7,10,5,9,3,2,4,6,8,1/CRV:2.3,4.2,9.3/rA:25BrCCCCCCC3C2C3HHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s1s6;s8;s9;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.953311 0.000000 5.965862 1.530199 0.000000 3.650066 1.531440 2.526455 0.000000 7.281570 2.525338 1.528412 3.885691 0.000000 2.882502 2.560993 3.909989 1.534249 5.085694 0.000000 8.381754 3.878481 2.519895 5.045823 1.520259 6.394128 0.000000 1.857337 3.904601 5.066906 2.541425 6.388725 1.497977 7.584835 0.000000 2.684602 4.764688 5.832576 3.375178 7.194277 2.499910 8.332352 1.299867 0.000000 3.781419 5.795348 6.767608 4.441837 8.133714 3.694647 9.208284 2.598375 1.298529 0.000000 5.538419 1.096556 2.162867 2.161428 2.768465 2.802315 4.184556 4.213442 4.904221 5.813430 0.000000 4.937826 1.096644 2.161502 2.159249 2.743988 2.785983 4.153511 4.170263 5.218646 6.363666 1.765495 0.000000 6.280674 2.161597 1.096705 2.766001 2.160328 4.203884 2.761201 5.212237 5.756070 6.522461 2.501846 3.067253 0.000000 5.730569 2.160283 1.096890 2.741708 2.157934 4.176165 2.739063 5.152582 5.999384 6.989514 3.067290 2.515350 1.764859 0.000000 4.125122 2.158231 2.751511 1.097613 4.178353 2.161024 5.173662 2.799923 3.222229 4.042249 2.502632 3.063066 2.536014 3.063429 0.000000 3.299098 2.153263 2.730701 1.097522 4.145491 2.162168 5.126766 2.757818 3.701047 4.814203 3.060908 2.505077 3.072497 2.486879 1.759777 0.000000 7.260632 2.749378 2.162784 4.166082 1.096158 5.193733 2.145078 6.544512 7.492660 8.538049 3.092186 2.511419 3.068005 2.514719 4.703447 4.331470 0.000000 7.716336 2.768729 2.162191 4.195123 1.096197 5.236263 2.147180 6.608251 7.314619 8.174069 2.559296 3.086270 2.502090 3.065921 4.386644 4.699810 1.764875 0.000000 2.921771 2.756511 4.178862 2.161357 5.167274 1.097560 6.541212 2.134320 3.310647 4.555589 3.077975 2.529607 4.716651 4.367734 3.064568 2.538524 5.040952 5.369288 0.000000 3.770608 2.804967 4.217071 2.155937 5.239345 1.098010 6.611042 2.128240 2.695225 3.662344 2.599324 3.138210 4.399326 4.726450 2.485434 3.062163 5.416757 5.157898 1.749439 0.000000 8.244787 4.193079 2.782622 5.189030 2.168635 6.587596 1.094713 7.673117 8.483618 9.408198 4.738178 4.365167 3.129058 2.548694 5.383127 5.034622 2.500739 3.065920 6.685202 6.972835 0.000000 9.307734 4.678546 3.470687 5.971372 2.159165 7.235213 1.094522 8.500707 9.274497 10.161308 4.855611 4.819967 3.761580 3.745247 6.150196 6.102070 2.472574 2.473730 7.298586 7.381725 1.771916 0.000000 8.650857 4.206126 2.781096 5.212253 2.168402 6.621759 1.094685 7.727894 8.325778 9.077025 4.407824 4.722038 2.571077 3.094878 5.106335 5.355840 3.064266 2.504269 6.938267 6.773306 1.774785 1.771977 0.000000 4.703174 5.848015 6.719604 4.618839 8.037242 4.072707 9.057843 3.287966 2.071924 1.083684 5.725233 6.554051 6.326242 7.058687 4.011345 5.135141 8.555567 7.974850 5.044014 3.835500 9.348746 9.993102 8.817014 0.000000 4.035480 6.782394 7.761201 5.384291 9.150451 4.558999 10.216215 3.282536 2.072158 1.083756 6.846543 7.286052 7.538975 7.911090 5.042722 5.640535 9.519310 9.226213 5.307431 4.595911 10.366263 11.183176 10.095960 1.865590 0.000000 1.7213503 0.2779020 0.2506386 -9.88813 -9.88443 -9.88394 -9.87439 -0.80192 -0.73856 -0.71559 -0.70422 -0.66139 -0.61948 -0.57593 -0.52807 -0.51877 -0.46024 -0.43838 -0.42164 -0.41927 -0.39764 -0.38856 -0.38347 -0.35857 -0.35047 -0.34749 -0.31273 -0.31066 -0.30370 -0.28788 -0.28674 -0.27931 -0.27140 -0.25635 -0.25237 -0.16307 -0.11614 0.00382 0.03972 0.04210 0.04778 0.06161 0.08818 0.09459 0.10417 0.11826 0.12108 0.13705 0.14785 0.15491 0.16137 0.16854 0.17408 0.18275 0.18458 0.19038 0.19716 0.20270 0.20884 0.22090 0.23620 0.24014 0.24161 0.25166 0.25841 0.27582 0.27848 0.28687 0.30044 0.30443 0.30730 0.31846 0.33340 0.33878 0.35097 0.36427 0.37097 0.38873 0.40089 0.41130 0.42318 0.43228 0.44472 0.44725 0.47424 0.47471 0.48831 0.50586 0.52110 0.53564 0.55128 0.58562 0.64275 0.68471 0.73619 0.85003 0.86770 0.89327 0.92051 0.92792 0.97089 0.98984 1.00081 1.01208 1.01748 1.05216 1.08535 1.09391 1.11837 1.16124 1.16730 1.18269 1.18401 1.20293 1.21584 1.24599 1.27930 1.35740 1.47476 7.71688 22.34277 22.51179 22.57820 22.61510 22.64440 22.67400 22.68645 22.68954 22.75406 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -9.94911 -9.92440 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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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 C 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|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.21409 0.79282 1.33390 1.02379 1.31722 0.48706 0.23948 0.48626 0.03438 0.01499 0.02829 1.17426 0.81421 0.72610 0.60328 0.86261 0.92377 0.88815 0.04238 0.20469 0.13675 1.17427 0.81422 0.72669 0.59798 0.86658 0.92214 0.88432 0.03949 0.19913 0.13562 1.17429 0.81418 0.72856 0.60482 0.84990 0.93079 0.88760 0.02821 0.21379 0.12867 1.17426 0.81426 0.72631 0.58837 0.86371 0.92345 0.88846 0.05221 0.20378 0.13415 1.17427 0.81412 0.72924 0.63881 0.83667 0.94798 0.89522 0.03819 0.25174 0.12637 1.17422 0.81433 0.72666 0.66962 0.89885 0.92245 0.90190 0.17792 0.22981 0.18565 1.17430 0.81401 0.73148 0.61744 0.91864 0.84126 0.85430 0.18353 -0.03832 0.19824 1.17458 0.81373 0.78051 0.25504 0.85685 0.87613 0.79367 0.06578 -0.07466 0.16712 1.17425 0.81425 0.74273 0.56747 0.94374 0.93158 0.80820 0.19286 0.17219 0.29324 0.51908 0.27959 0.51853 0.27981 0.51873 0.28347 0.51848 0.28427 0.51779 0.26702 0.51781 0.26004 0.51944 0.27818 0.51952 0.27855 0.51593 0.25765 0.51281 0.25316 0.51555 0.27155 0.51612 0.26520 0.51563 0.27224 0.50820 0.24473 0.50709 0.24699 1.2643 -1.3714 0.6207 1.9659 -73.7824 -70.6271 -74.0845 4.7363 0.7347 0.4843 -0.9510 2.2042 -1.2532 4.7363 0.7347 0.4843 31.3486 -55.1887 18.9734 11.6213 -31.2092 1.2648 20.2282 -15.1764 5.3674 -2.8415 -4202.0846 -584.6259 -251.6174 218.0844 41.7954 156.7622 25.0168 -42.2649 22.5762 -785.7464 -778.9890 -145.6096 16.4986 -8.1549 44.7512 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.00029999999992 AuxInfo=1/0/N:7,10,5,9,3,2,4,6,8,1/CRV:2.3,4.2,9.3/rA:25BrCCCCCCC3C2C3HHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s1s6;s8;s9;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.873304 0.000000 5.832168 1.545410 0.000000 3.512259 1.545195 2.577095 0.000000 7.219230 2.581006 1.546056 3.961387 0.000000 2.971245 2.566160 3.953618 1.550690 5.147120 0.000000 8.303001 3.959718 2.575940 5.153026 1.544140 6.491722 0.000000 2.011092 3.934682 5.150799 2.574656 6.486002 1.513307 7.726532 0.000000 2.867255 4.937987 6.130306 3.604328 7.460410 2.556699 8.685168 1.322113 0.000000 4.002317 6.067270 7.223455 4.785519 8.530727 3.782692 9.732060 2.653641 1.331582 0.000000 5.515756 1.110348 2.180120 2.183675 2.806834 2.793806 4.247411 4.217842 5.016150 6.001389 0.000000 4.917955 1.110384 2.179507 2.180457 2.810928 2.789787 4.248491 4.205371 5.332747 6.536536 1.777403 0.000000 6.095592 2.181802 1.110179 2.805848 2.179859 4.247608 2.802828 5.284875 6.093982 7.062739 2.538795 3.096389 0.000000 5.565621 2.180489 1.109946 2.806559 2.180171 4.246088 2.802050 5.277974 6.360061 7.525567 3.095800 2.532328 1.776055 0.000000 3.925644 2.186752 2.819543 1.108086 4.260981 2.181405 5.284837 2.818477 3.525678 4.522786 2.542942 3.099876 2.592518 3.145134 0.000000 3.039785 2.183005 2.813404 1.107064 4.256617 2.182417 5.278558 2.809524 3.972190 5.220480 3.099145 2.535379 3.136380 2.587110 1.777681 0.000000 7.249213 2.805992 2.178575 4.247530 1.109316 5.259055 2.181856 6.651411 7.724557 8.867419 3.125257 2.578728 3.093664 2.534100 4.791966 4.447461 0.000000 7.663711 2.807866 2.178756 4.247493 1.109326 5.261068 2.182131 6.657440 7.507663 8.478911 2.576321 3.135295 2.533010 3.093931 4.449206 4.787845 1.775107 0.000000 3.077667 2.778815 4.225625 2.182301 5.244799 1.108348 6.651898 2.147205 3.275858 4.515055 3.097324 2.541485 4.767295 4.426280 3.093877 2.541392 5.120018 5.418352 0.000000 3.927637 2.808923 4.248516 2.184645 5.277142 1.107793 6.680124 2.127349 2.678735 3.648091 2.579064 3.139165 4.439391 4.786046 2.521314 3.095570 5.455570 5.155319 1.783611 0.000000 8.157254 4.281184 2.841570 5.309932 2.197892 6.709784 1.106426 7.850346 8.887483 9.996862 4.810875 4.468501 3.164233 2.614592 5.505131 5.201696 2.547945 3.108252 6.814299 7.067748 0.000000 9.270214 4.779284 3.539580 6.093597 2.204507 7.344188 1.105623 8.650637 9.610574 10.650107 4.935046 4.937264 3.819601 3.818427 6.274221 6.268343 2.529467 2.530789 7.425949 7.458696 1.787313 0.000000 8.532141 4.284113 2.843618 5.312035 2.198508 6.713323 1.106548 7.857663 8.700720 9.654064 4.473117 4.814506 2.617543 3.165160 5.210041 5.499491 3.108499 2.548013 7.044267 6.839057 1.785698 1.787305 0.000000 4.624638 6.465409 7.461503 5.165968 8.801163 4.430950 9.894593 3.362209 2.123291 1.098128 6.380804 7.079429 7.139595 7.773806 4.674076 5.598589 9.258569 8.733516 5.301994 4.273974 10.171270 10.840044 9.695179 0.000000 4.616172 6.819684 8.077220 5.623093 9.318104 4.432027 10.589285 3.360118 2.123746 1.098131 6.682348 7.185100 7.984441 8.411741 5.471887 6.083643 9.585191 9.213363 4.994373 4.195346 10.884100 11.467180 10.558278 1.871561 0.000000 1.5713572 0.2763016 0.2443266 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= 128 128 129 129 129 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4005 NPrTT= 19350 LenC2= 3680 LenP2D= 12482. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 131 RedAO= T EigKep= 1.64D-03 NBF= 131 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 131 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= 128 128 128 128 129 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -364.400131125016 -364.513317873256 -0.113186748240 -364.662133613865 -0.148815740609 -364.664010667322 -0.001877053457 -364.695958234208 -0.031947566885 -364.697963817614 -0.002005583406 -364.698417700455 -0.000453882841 -364.698444944190 -0.000027243734 -364.698446180895 -0.000001236706 -364.698446238064 -0.000000057169 -364.698446244539 -0.000000006475 -364.698446244963 -0.000000000424 -364.698446244989 -0.000000000025 -364.698446244999 -0.000000000010 -364.698446245 14 3.545858415182e+02 -1.763453293043e+03 5.825577449286e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=38602816. IVT= 71917 IEndB= 71917 NGot= 2818572288 MDV= 2781119391 LenX= 2781119391 LenY= 2781101789 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= 8646 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 4.97425385e-01 -5.39565240e-01 2.44193263e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 35 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003909297 0.051412194 -0.037162858 -0.006544881 -0.000248759 -0.004504235 -0.000451831 0.002017149 0.009281556 -0.002538537 -0.000934260 -0.005352813 -0.000113953 -0.001012591 -0.004698530 -0.006842856 0.010072173 0.025305336 0.006618537 -0.000287869 0.000917460 0.035532385 -0.008416925 0.020661801 0.008155639 -0.005006913 0.003515486 -0.025629953 -0.029809665 -0.006770247 0.000869948 -0.005013747 0.006506834 0.001535619 0.006641258 0.004224450 -0.000568465 -0.006692725 -0.004124577 -0.000303680 0.004801398 -0.006077185 -0.001711752 -0.005727464 -0.003417924 -0.000832117 0.004651176 -0.005201187 -0.000718504 0.006505534 0.004693138 -0.000739398 -0.004514455 0.006619527 0.003541902 0.006628991 0.003948646 -0.000727337 -0.006960715 0.003974498 0.000465324 0.004436635 -0.005708890 0.008045639 -0.000080468 0.001089456 0.000263357 -0.006124105 -0.004096938 0.005390609 -0.011434246 -0.027540596 -0.018786396 -0.004901599 0.023917794 0.051412194 0.012219825 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -364.771017602801 -364.771070464674 -0.000052861873 -364.771070262948 0.000000201726 -364.771070593480 -0.000000330532 -364.771070615001 -0.000000021521 -364.771070621338 -0.000000006337 -364.771070621479 -0.000000000141 -364.771070621494 -0.000000000015 -364.771070621501 -0.000000000007 -364.771070622 9 3.537981834507e+02 -1.744610190726e+03 5.736249623688e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=38602816. IVT= 71917 IEndB= 71917 NGot= 2818572288 MDV= 2781119391 LenX= 2781119391 LenY= 2781101789 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= 8646 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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-0.67845 -0.19312 0.00101 -0.13833 0.20652 -0.07712 -0.16832 -0.86115 -0.38140 0.69583 0.10931 -0.05303 -0.11191 0.11204 -0.44097 0.68859 -0.50766 -0.13031 0.07424 -0.21247 -0.32751 -0.30865 -0.02120 0.07400 -1.01473 0.15148 -0.43169 -1.28662 -0.81262 0.87828 0.82778 0.24125 -0.08903 -0.34034 -0.10825 -1.09363 -0.30441 -0.32715 0.51471 -0.45893 0.33995 0.30322 -0.00673 -0.50100 -0.29689 0.14555 1.19567 -0.57998 0.14577 -0.52354 0.20873 0.17146 0.42840 -1.02551 -0.32178 0.21156 -0.06630 0.03965 0.05883 0.02227 -0.06268 0.13436 0.05205 0.00941 0.04449 0.27746 -0.42919 -1.42668 2.70273 0.58572 -0.95416 0.84671 -0.01009 -0.24735 0.10169 -0.21506 -0.04824 -0.01575 -0.00525 -0.01426 -0.01979 0.00019 -0.01595 0.00514 0.03690 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 C 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 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 C 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|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.21558 0.78132 1.35718 1.05414 1.23850 0.53947 0.30873 0.45777 0.03462 0.01678 0.02633 1.17431 0.81423 0.72402 0.61929 0.85790 0.91554 0.87920 0.04323 0.19004 0.14186 1.17432 0.81424 0.72489 0.61379 0.85692 0.91582 0.87730 0.03943 0.20104 0.13791 1.17431 0.81422 0.72538 0.61998 0.84353 0.92875 0.88023 0.02746 0.21842 0.12254 1.17431 0.81428 0.72462 0.60685 0.85271 0.91659 0.87956 0.05002 0.19599 0.14005 1.17430 0.81416 0.72789 0.65369 0.83835 0.94011 0.88439 0.04797 0.23419 0.12966 1.17426 0.81436 0.72494 0.68454 0.88612 0.91616 0.89671 0.17246 0.23223 0.19314 1.17453 0.81400 0.73596 0.62126 0.90916 0.78501 0.81895 0.12341 0.04660 0.19522 1.17460 0.81387 0.77399 0.31251 0.87905 0.85643 0.77932 0.03176 -0.01385 0.16167 1.17437 0.81425 0.74858 0.59624 0.87257 0.87968 0.88093 0.18303 0.19102 0.23395 0.51375 0.29524 0.51321 0.29516 0.51333 0.29682 0.51326 0.29390 0.51324 0.27610 0.51237 0.26602 0.51406 0.29024 0.51416 0.29119 0.50878 0.25777 0.50917 0.26059 0.51085 0.27819 0.51130 0.27275 0.51086 0.27917 0.50467 0.25826 0.50456 0.25787 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Br C C C C C C C C C H H H H H H H H H H H H H H H -0.030423 -0.359599 -0.355656 -0.354817 -0.354987 -0.444695 -0.694939 -0.224090 0.230663 -0.574622 0.191016 0.191631 0.189856 0.192838 0.210662 0.221603 0.195699 0.194651 0.233453 0.230233 0.210968 0.215944 0.209976 0.237067 0.237567 0.00000 3.05856775e-01 -7.26231944e-01 4.49149879e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7774 -1.8459 1.1416 2.3054 -71.5368 -71.3348 -73.3116 7.9555 -2.5926 1.2156 0.5243 0.7262 -1.2505 7.9555 -2.5926 1.2156 13.3824 -48.4499 41.5306 7.9511 -48.2423 26.4463 13.5920 -14.9802 8.8054 -3.2282 -4324.9506 -563.0886 -315.7384 246.4178 -126.1059 106.6908 86.5221 -93.4358 84.3740 -793.8905 -799.2617 -135.5055 32.6114 -15.3197 31.6930 0 -364.7710706 4.469E-9 2.497E-5 0.389809,0.5399317,-0.9297408,5.9147051,-1.9275561,0.9037326 C01 [X(C9H15Br1)] 0.3058568 -0.7262319 0.4491499 @ 0.000002370 -0.000089194 0.000060790 0.000037068 -0.000005552 0.000008552 -0.000011811 0.000004958 -0.000036520 0.000025914 -0.000016375 -0.000000463 0.000012352 -0.000000395 0.000016497 -0.000021646 -0.000013929 -0.000011821 -0.000018790 0.000016094 -0.000009026 -0.000026913 0.000004093 -0.000001134 -0.000019474 0.000011710 0.000036460 0.000044075 0.000062456 -0.000044430 0.000002584 0.000018364 -0.000030730 -0.000009543 -0.000031077 -0.000009905 0.000001526 0.000037026 0.000013894 0.000001228 -0.000016791 0.000025009 0.000002723 0.000027658 0.000022211 -0.000003995 -0.000020410 0.000029641 -0.000004512 -0.000026515 -0.000013381 0.000008189 0.000023994 -0.000031841 -0.000012667 -0.000019249 -0.000005243 0.000006993 0.000034374 -0.000029343 -0.000007533 -0.000007713 0.000024105 -0.000029595 0.000004478 -0.000018309 -0.000000727 0.000039321 0.000007126 -0.000009703 -0.000007027 0.000015651 0.000031888 -0.000030300 -0.000017792 188.00029999999992 AuxInfo=1/0/N:7,10,5,9,3,2,4,6,8,1/CRV:2.3,4.2,9.3/rA:25BrCCCCCCC3C2C3HHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s1s6;s8;s9;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2098 CBGUSER 000156554 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H15Br)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 188.00029999999992 0 1 AuxInfo=1/0/N:7,10,5,9,3,2,4,6,8,1/CRV:2.3,4.2,9.3/rA:25BrCCCCCCC3C2C3HHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s1s6;s8;s9;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3750.inp" -scrdir="/scratch/" chk=000156554-Freq.chk nprocshared=8 mem=21GB #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 000156554 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 79 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000111 0.000040 0.062204 0.022705 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.236168e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 452.4159678489 131 295 131 38 38 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.00029999999992 AuxInfo=1/0/N:7,10,5,9,3,2,4,6,8,1/CRV:2.3,4.2,9.3/rA:25BrCCCCCCC3C2C3HHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s1s6;s8;s9;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.873305 0.000000 5.832167 1.545409 0.000000 3.512259 1.545195 2.577094 0.000000 7.219230 2.581005 1.546056 3.961387 0.000000 2.971245 2.566160 3.953618 1.550690 5.147120 0.000000 8.303001 3.959718 2.575941 5.153026 1.544141 6.491722 0.000000 2.011091 3.934683 5.150798 2.574656 6.486002 1.513307 7.726532 0.000000 2.867255 4.937988 6.130306 3.604328 7.460409 2.556698 8.685168 1.322113 0.000000 4.002316 6.067270 7.223455 4.785520 8.530728 3.782692 9.732061 2.653642 1.331582 0.000000 5.515756 1.110348 2.180120 2.183674 2.806835 2.793806 4.247412 4.217842 5.016149 6.001389 0.000000 4.917955 1.110384 2.179507 2.180457 2.810928 2.789787 4.248491 4.205370 5.332747 6.536536 1.777403 0.000000 6.095591 2.181802 1.110179 2.805848 2.179859 4.247609 2.802828 5.284875 6.093982 7.062739 2.538795 3.096389 0.000000 5.565621 2.180488 1.109945 2.806559 2.180170 4.246088 2.802050 5.277973 6.360061 7.525567 3.095799 2.532328 1.776055 0.000000 3.925644 2.186752 2.819542 1.108086 4.260981 2.181405 5.284837 2.818477 3.525677 4.522787 2.542942 3.099876 2.592518 3.145134 0.000000 3.039784 2.183006 2.813404 1.107064 4.256617 2.182417 5.278558 2.809523 3.972190 5.220480 3.099145 2.535379 3.136380 2.587110 1.777681 0.000000 7.249213 2.805991 2.178575 4.247530 1.109317 5.259055 2.181857 6.651410 7.724556 8.867420 3.125257 2.578728 3.093665 2.534099 4.791966 4.447461 0.000000 7.663711 2.807865 2.178756 4.247492 1.109325 5.261068 2.182131 6.657440 7.507662 8.478911 2.576321 3.135294 2.533009 3.093930 4.449205 4.787845 1.775107 0.000000 3.077666 2.778816 4.225625 2.182301 5.244799 1.108347 6.651898 2.147205 3.275858 4.515055 3.097324 2.541485 4.767296 4.426279 3.093877 2.541392 5.120018 5.418352 0.000000 3.927637 2.808923 4.248515 2.184645 5.277142 1.107793 6.680124 2.127350 2.678735 3.648092 2.579063 3.139165 4.439390 4.786045 2.521313 3.095570 5.455570 5.155319 1.783611 0.000000 8.157254 4.281183 2.841571 5.309932 2.197893 6.709785 1.106426 7.850346 8.887482 9.996862 4.810876 4.468501 3.164233 2.614592 5.505131 5.201697 2.547945 3.108252 6.814299 7.067748 0.000000 9.270214 4.779283 3.539580 6.093597 2.204507 7.344188 1.105623 8.650637 9.610574 10.650107 4.935046 4.937264 3.819601 3.818426 6.274221 6.268343 2.529467 2.530789 7.425949 7.458695 1.787314 0.000000 8.532142 4.284114 2.843618 5.312036 2.198509 6.713324 1.106548 7.857663 8.700720 9.654065 4.473118 4.814507 2.617543 3.165160 5.210041 5.499492 3.108500 2.548014 7.044268 6.839057 1.785698 1.787305 0.000000 4.624637 6.465409 7.461503 5.165969 8.801163 4.430950 9.894593 3.362209 2.123291 1.098127 6.380804 7.079429 7.139596 7.773806 4.674076 5.598589 9.258569 8.733516 5.301994 4.273974 10.171270 10.840044 9.695180 0.000000 4.616172 6.819685 8.077220 5.623094 9.318104 4.432027 10.589285 3.360119 2.123746 1.098131 6.682348 7.185101 7.984442 8.411741 5.471887 6.083643 9.585192 9.213364 4.994374 4.195347 10.884101 11.467180 10.558279 1.871561 0.000000 C9H15Br C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.00029999999992 AuxInfo=1/0/N:7,10,5,9,3,2,4,6,8,1/CRV:2.3,4.2,9.3/rA:25BrCCCCCCC3C2C3HHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s1s6;s8;s9;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.5713574 0.2763016 0.2443266 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4005 NPrTT= 19350 LenC2= 3680 LenP2D= 12482. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 131 RedAO= T EigKep= 1.64D-03 NBF= 131 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 131 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= 129 129 129 129 129 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -364.523676037175 -364.594359226876 -0.070683189702 -364.759984157838 -0.165624930962 -364.759549507073 0.000434650765 -364.770579997958 -0.011030490885 -364.771088989475 -0.000508991517 -364.771110484710 -0.000021495235 -364.771114185047 -0.000003700338 -364.771114907654 -0.000000722607 -364.771114925051 -0.000000017397 -364.771114927408 -0.000000002357 -364.771114927438 -0.000000000030 -364.771114927446 -0.000000000008 -364.771114927 13 3.537980607362e+02 -1.744610073232e+03 5.736249297190e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=38603036. IVT= 72137 IEndB= 72137 NGot= 2818572288 MDV= 2781119171 LenX= 2781119171 LenY= 2781101569 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= 8646 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 2818571903 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=38538335. 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= 8646 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 76 vectors produced by pass 0 Test12= 4.53D-15 1.28D-09 XBig12= 2.15D+02 5.73D+00. AX will form 76 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 4.53D-15 1.28D-09 XBig12= 2.73D+01 1.58D+00. 75 vectors produced by pass 2 Test12= 4.53D-15 1.28D-09 XBig12= 9.40D-02 6.55D-02. 75 vectors produced by pass 3 Test12= 4.53D-15 1.28D-09 XBig12= 3.05D-05 1.02D-03. 34 vectors produced by pass 4 Test12= 4.53D-15 1.28D-09 XBig12= 2.00D-09 6.37D-06. 3 vectors produced by pass 5 Test12= 4.53D-15 1.28D-09 XBig12= 1.67D-13 4.51D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 338 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 139.644 20.182 134.566 -8.400 -5.108 81.220 185.511 44.728 263.993 -22.495 -18.148 132.089 (Enter /mnt/data/applications/G09/g09/l716.exe) PT536.200S 2017-08-31T11:13:30.000+02:00 -9.96751 -9.93387 -9.92744 -9.91712 -9.89567 -9.89177 -9.88886 -9.88777 -9.87946 -0.77352 -0.72790 -0.70886 -0.69777 -0.65807 -0.61894 -0.57331 -0.52615 -0.51380 -0.46035 -0.43421 -0.41679 -0.40828 -0.40299 -0.38377 -0.37550 -0.35333 -0.34846 -0.34002 -0.31193 -0.30453 -0.28932 -0.28496 -0.28140 -0.27519 -0.26734 -0.25441 -0.24203 -0.21518 -0.08415 -0.02480 0.00968 0.04343 0.04827 0.05527 0.08845 0.09347 0.10417 0.11193 0.11862 0.13462 0.14398 0.14989 0.15979 0.16758 0.16932 0.17605 0.17934 0.18101 0.18950 0.19532 0.20411 0.22087 0.22760 0.23345 0.23906 0.24606 0.25445 0.26431 0.27825 0.28598 0.29014 0.30639 0.30966 0.31363 0.31991 0.34042 0.35022 0.35916 0.36355 0.37479 0.39691 0.40869 0.41881 0.42147 0.43658 0.44514 0.46582 0.47391 0.48859 0.49754 0.50918 0.53271 0.54840 0.56744 0.63093 0.69460 0.72429 0.83051 0.85068 0.87223 0.90124 0.92014 0.96525 0.98793 0.99525 1.00249 1.00997 1.04750 1.07675 1.08429 1.10510 1.13931 1.15362 1.16217 1.17268 1.17520 1.19000 1.23152 1.24896 1.34693 1.48794 7.18621 22.32636 22.50587 22.57319 22.60490 22.63181 22.65672 22.67314 22.68105 22.72637 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Br C C C C C C C C C H H H H H H H H H H H H H H H -0.030439 -0.359614 -0.355655 -0.354828 -0.355004 -0.444675 -0.694945 -0.224071 0.230714 -0.574668 0.191022 0.191633 0.189852 0.192841 0.210649 0.221605 0.195700 0.194653 0.233455 0.230237 0.210974 0.215951 0.209982 0.237064 0.237567 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Br C C C C C C C C C -0.030439 0.023041 0.027038 0.077426 0.035348 0.019016 -0.058038 -0.224071 0.230714 -0.100037 0.00000 -4.19804647e-01 7.98621314e-01 9.30323986e-02 1.39643811e+02 2.01819263e+01 1.34565954e+02 -8.39971709e+00 -5.10838261e+00 8.12196397e+01 -0.0007 -0.0005 0.0001 3.1900 10.0600 11.7523 32.2956 51.8074 62.6529 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.8464 51.2509 62.6067 80.1624 120.0738 120.8538 140.3685 154.6119 229.7299 241.6942 254.0921 294.4003 372.2739 383.8281 441.1256 516.4694 578.5695 597.1259 723.8275 740.0543 788.6036 870.1908 888.3338 900.5217 929.5317 985.2071 999.9339 1013.3225 1019.9641 1065.3365 1079.7084 1113.1182 1116.4106 1191.5576 1225.7197 1235.5101 1258.0282 1278.5385 1286.3798 1291.2639 1296.1149 1325.3726 1348.4777 1356.1052 1391.0920 1445.2606 1446.0130 1464.3273 1465.4513 1473.8405 1477.5970 1482.0785 1488.6802 2009.1693 2952.0168 2957.3262 2968.2565 2972.1944 2974.8375 2985.7308 2989.6407 3005.4843 3025.6945 3033.8633 3057.7593 3068.7180 3070.1787 3071.1502 3163.5819 4.4390 1.6537 3.4902 3.1310 2.7712 2.1631 2.2673 3.5002 1.1393 3.2079 2.9783 3.3830 3.3768 7.2221 3.1991 4.8746 1.1543 3.2311 1.0652 1.1110 1.2158 1.3943 1.8741 1.3389 2.5867 1.2987 1.4916 3.2151 3.5015 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