Gaussian 09 GINC-KIMIK2025 CBGUSER 000231481 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 339.9238999999999 0 1 AuxInfo=1/0/N:16,6,10,13,14,15,7,8,9,11,12,2,1,5,3,4/CRV:3.3,4.3,7.3,9.3,10.3,11.3/rA:28BrBrOOOCC3CC3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s5s7;s7;s3s10;s4s11;s9s12;s2s8;s3s4;s5;s6;s6;s8;s10;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23753.inp" -scrdir="/scratch/" chk=000231481.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000231481 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 79 79 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 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 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 3 4 4 5 5 6 6 6 6 7 7 8 8 9 10 10 11 12 13 14 14 15 15 16 16 16 8 14 11 15 12 15 9 16 7 8 17 18 9 10 14 19 13 11 20 12 13 21 22 23 24 25 26 27 28 1.9968 1.9616 1.3936 1.4622 1.3826 1.4715 1.3801 1.4492 1.5022 1.5341 1.1144 1.1129 1.4117 1.4146 1.5155 1.1162 1.4162 1.3767 1.0886 1.4253 1.3773 1.0837 1.1123 1.1065 1.098 1.0979 1.0939 1.0984 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 11 12 9 7 7 7 8 8 17 6 6 9 1 1 1 6 6 14 5 5 7 7 7 11 3 3 10 4 4 11 9 9 12 2 2 2 8 8 22 3 3 3 4 4 24 5 5 5 26 26 27 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 15 15 16 8 17 18 17 18 18 9 10 10 6 14 19 14 19 19 7 13 13 11 20 20 10 12 12 11 13 13 12 21 21 8 22 23 22 23 23 4 24 25 24 25 25 26 27 28 27 28 28 105.8683 106.0218 118.042 111.0562 110.2867 109.4772 110.4744 110.6984 104.6642 120.7163 119.4279 119.8528 108.4713 109.4953 104.3578 111.7252 110.5665 111.9103 113.2297 123.3934 123.3687 117.0477 121.1834 121.7685 127.8614 109.9319 122.2065 110.0724 127.6197 122.3078 115.2127 123.0321 121.7547 112.2004 106.739 107.0083 110.7991 112.8257 106.9156 108.1043 108.1295 108.0999 107.6096 107.6057 117.0018 110.2592 101.6137 110.4697 111.0485 112.062 110.924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 15 15 11 11 11 15 15 12 12 12 16 16 9 9 9 8 8 17 17 18 18 7 7 7 17 17 17 18 18 18 6 6 10 10 6 6 9 9 1 1 1 6 6 6 19 19 19 5 5 7 7 7 7 20 20 3 3 10 10 4 4 11 11 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 11 11 15 15 15 12 12 15 15 15 9 9 16 16 16 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 14 14 14 14 14 13 13 13 13 11 11 11 11 12 12 12 12 13 13 13 13 10 12 4 24 25 11 13 3 24 25 7 13 26 27 28 9 10 9 10 9 10 1 14 19 1 14 19 1 14 19 5 13 5 13 11 20 11 20 2 22 23 2 22 23 2 22 23 12 21 12 21 3 12 3 12 4 13 4 13 9 21 9 21 -179.9453 0.2056 -0.3433 115.8856 -116.5521 -0.2304 179.6878 0.3544 -116.2122 116.8843 -174.1654 6.8466 -65.0241 177.1555 59.3881 -95.2931 85.3304 27.521 -151.8555 142.1671 -37.2094 -161.6258 77.5864 -47.7611 75.6685 -45.1193 -170.4668 -39.7955 -160.5833 74.0691 2.4048 -178.6068 -178.2213 0.7671 178.9028 -0.8884 -0.4792 179.7297 74.9793 -165.8263 -45.9873 -164.8311 -45.6368 74.2023 -40.2301 78.9642 -161.1967 178.3726 -1.3813 -0.5139 179.7322 -179.8272 0.0052 -0.0374 179.795 0.0169 -179.9064 -179.8423 0.2344 -179.8924 -0.135 0.0167 179.7741 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 168 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 28 28 28 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= 7021 NPrTT= 34795 LenC2= 6597 LenP2D= 22060. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 186 RedAO= T EigKep= 3.20D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00178 0.00282 0.00487 0.00749 0.01034 0.01493 0.01790 0.01879 0.01980 0.02001 0.02043 0.02132 0.02152 0.02212 0.02446 0.03858 0.04807 0.05044 0.05265 0.05333 0.05681 0.07422 0.09237 0.09768 0.09948 0.10518 0.10608 0.11548 0.11821 0.13023 0.14637 0.14889 0.15679 0.15983 0.16036 0.16042 0.16063 0.16153 0.16417 0.17181 0.21024 0.22231 0.23287 0.23780 0.23969 0.24967 0.25123 0.25140 0.25309 0.26516 0.28635 0.30580 0.31304 0.31995 0.32185 0.32336 0.32862 0.33193 0.33633 0.33823 0.33883 0.34002 0.34361 0.34696 0.35016 0.35400 0.36148 0.36617 0.38355 0.38711 0.40997 0.42782 0.43471 0.45356 0.47825 0.48632 0.49625 0.59556 RFO step: Lambda=-7.71599654D-07. 1 2 3 0.00119180 0.00000177 0.00000000 0.00023205 0.00023205 0.00023205 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 3.87708 3.82630 2.68424 2.80830 2.67350 2.81990 2.66452 2.76972 2.87893 2.93776 2.08424 2.08624 2.69689 2.69153 2.87986 2.08249 2.69291 2.63562 2.06745 2.65867 2.63847 2.06237 2.07988 2.07699 2.08650 2.08427 2.09231 2.07820 2.09182 1.83910 1.83895 2.05709 1.95810 1.93068 1.91173 1.90638 1.87398 1.88054 2.11339 2.08953 2.08016 1.88616 1.91365 1.80031 1.96862 1.93838 1.94812 2.01200 2.13975 2.13143 2.06801 2.10162 2.11346 2.23436 1.93002 2.11860 1.93276 2.21562 2.13473 2.03338 2.14250 2.10730 1.96955 1.82830 1.84732 1.92319 1.96324 1.92646 1.88238 1.90518 1.90491 1.89782 1.89854 1.97292 1.94302 1.83447 1.94045 1.91340 1.91532 1.91562 -3.12942 0.03361 -0.05132 2.00782 -2.11118 -0.03025 3.12413 0.05018 -2.01368 2.11413 -3.07004 0.07613 -1.10860 3.10434 1.03278 -1.69789 1.45993 0.43562 -2.68974 2.50601 -0.61936 -2.93816 1.22661 -0.97533 1.19776 -0.92066 -3.12260 -0.83684 -2.95526 1.12598 0.02910 -3.11705 -3.12863 0.00840 3.12667 0.00020 0.00099 -3.12547 1.24819 -2.99813 -0.84047 -2.93224 -0.89538 1.26228 -0.73554 1.30132 -2.82420 3.12616 -0.01390 -0.01054 3.13258 -3.12592 -0.00783 0.00044 3.11852 -0.00210 3.12740 -3.12391 0.00559 3.13106 -0.01203 0.00361 -3.13948 0.00001 0.00000 -0.00007 0.00003 -0.00005 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00008 -0.00001 0.00000 0.00001 0.00000 0.00004 -0.00003 0.00000 0.00000 0.00000 0.00007 0.00007 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00013 0.00010 -0.00001 0.00008 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00007 -0.00011 -0.00003 -0.00003 -0.00007 -0.00005 0.00011 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00006 -0.00002 0.00008 -0.00020 0.00008 -0.00016 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00007 0.00007 0.00003 -0.00001 0.00006 -0.00006 0.00000 0.00012 -0.00005 0.00000 0.00000 0.00001 0.00008 -0.00009 0.00000 0.00000 0.00000 -0.00152 -0.00148 0.00001 -0.00011 -0.00003 0.00006 -0.00003 0.00010 0.00002 -0.00002 -0.00003 0.00005 0.00008 -0.00003 0.00000 -0.00008 0.00001 0.00002 -0.00003 -0.00002 0.00004 -0.00011 0.00005 0.00007 0.00040 -0.00059 0.00007 -0.00055 0.00041 0.00005 -0.00010 0.00003 0.00007 -0.00002 0.00006 0.00001 0.00000 -0.00005 0.00001 -0.00143 0.00038 0.00029 0.00034 0.00032 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00167 0.00231 -0.00375 -0.00395 -0.00349 -0.00216 -0.00164 0.00370 0.00387 0.00341 0.00012 0.00018 -0.00005 -0.00005 -0.00005 -0.00005 -0.00007 -0.00018 -0.00021 -0.00014 -0.00016 0.00005 0.00007 0.00009 0.00017 0.00020 0.00022 0.00011 0.00014 0.00016 0.00006 0.00000 0.00009 0.00003 0.00005 0.00017 0.00002 0.00015 0.00030 0.00037 0.00034 0.00033 0.00040 0.00037 0.00031 0.00037 0.00034 -0.00014 -0.00012 -0.00008 -0.00005 0.00071 -0.00001 0.00058 -0.00014 -0.00013 -0.00059 0.00042 -0.00004 -0.00052 -0.00054 0.00008 0.00006 -0.00003 -0.00002 0.00012 0.00002 0.00010 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00003 0.00001 -0.00002 -0.00003 0.00000 -0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00002 -0.00003 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00003 0.00004 -0.00004 0.00002 -0.00005 0.00000 0.00004 -0.00002 -0.00002 -0.00003 0.00006 -0.00001 0.00005 -0.00005 -0.00002 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00004 -0.00005 0.00003 -0.00001 0.00002 -0.00003 -0.00002 0.00009 -0.00007 0.00003 -0.00008 0.00005 -0.00002 -0.00002 -0.00001 0.00002 0.00001 0.00002 0.00002 0.00000 -0.00006 0.00002 0.00009 -0.00009 -0.00012 0.00009 -0.00002 -0.00005 0.00000 -0.00017 0.00008 0.00008 0.00008 -0.00014 -0.00017 -0.00007 -0.00010 -0.00008 -0.00011 -0.00008 -0.00017 -0.00014 -0.00016 -0.00025 -0.00022 -0.00014 -0.00023 -0.00020 -0.00015 0.00002 -0.00012 0.00005 0.00007 -0.00003 0.00003 -0.00006 0.00008 0.00004 0.00001 0.00012 0.00008 0.00005 0.00007 0.00003 0.00000 0.00011 0.00011 -0.00007 -0.00007 -0.00011 -0.00009 -0.00002 0.00000 0.00006 0.00008 0.00004 0.00007 0.00005 0.00004 0.00001 0.00001 0.00002 -0.00004 0.00013 -0.00001 0.00011 0.00003 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00003 0.00001 0.00005 0.00000 0.00000 -0.00004 0.00000 -0.00002 -0.00003 0.00000 0.00001 0.00000 0.00010 -0.00012 -0.00001 0.00000 -0.00001 -0.00003 -0.00004 0.00001 -0.00008 0.00001 0.00002 -0.00001 0.00005 0.00002 0.00004 -0.00002 -0.00001 0.00005 0.00004 -0.00001 -0.00003 -0.00004 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00003 -0.00005 0.00001 -0.00003 0.00003 -0.00001 0.00001 -0.00003 0.00002 0.00002 0.00002 0.00003 -0.00001 -0.00003 -0.00002 -0.00009 0.00012 -0.00009 0.00004 -0.00007 0.00009 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00178 0.00242 -0.00378 -0.00372 -0.00359 -0.00232 -0.00179 0.00375 0.00364 0.00355 0.00012 0.00001 0.00002 0.00003 0.00002 -0.00019 -0.00025 -0.00025 -0.00031 -0.00021 -0.00027 -0.00004 -0.00010 -0.00004 0.00001 -0.00005 0.00000 -0.00003 -0.00009 -0.00003 -0.00009 0.00002 -0.00004 0.00008 0.00011 0.00014 0.00005 0.00008 0.00038 0.00041 0.00035 0.00046 0.00048 0.00042 0.00038 0.00040 0.00034 -0.00003 -0.00001 -0.00015 -0.00013 0.00059 -0.00011 0.00056 -0.00014 -0.00006 -0.00055 0.00053 0.00003 -0.00049 -0.00051 0.00009 0.00007 3.87710 3.82626 2.68437 2.80828 2.67360 2.81993 2.66451 2.76973 2.87893 2.93775 2.08422 2.08625 2.69687 2.69153 2.87991 2.08249 2.69291 2.63559 2.06745 2.65866 2.63844 2.06237 2.07989 2.07698 2.08660 2.08415 2.09230 2.07819 2.09180 1.83906 1.83891 2.05710 1.95803 1.93069 1.91175 1.90636 1.87403 1.88056 2.11343 2.08950 2.08014 1.88621 1.91368 1.80030 1.96859 1.93834 1.94812 2.01201 2.13974 2.13143 2.06801 2.10160 2.11348 2.23439 1.92997 2.11861 1.93273 2.21566 2.13472 2.03339 2.14247 2.10732 1.96956 1.82831 1.84735 1.92318 1.96321 1.92644 1.88230 1.90530 1.90482 1.89786 1.89847 1.97301 1.94302 1.83445 1.94046 1.91341 1.91532 1.91563 -3.12764 0.03603 -0.05511 2.00410 -2.11477 -0.03257 3.12233 0.05394 -2.01005 2.11768 -3.06992 0.07614 -1.10857 3.10436 1.03280 -1.69808 1.45968 0.43537 -2.69005 2.50579 -0.61963 -2.93820 1.22650 -0.97538 1.19777 -0.92072 -3.12260 -0.83687 -2.95536 1.12595 0.02901 -3.11703 -3.12867 0.00848 3.12678 0.00035 0.00105 -3.12539 1.24858 -2.99772 -0.84011 -2.93179 -0.89490 1.26271 -0.73516 1.30172 -2.82385 3.12613 -0.01391 -0.01069 3.13245 -3.12533 -0.00794 0.00100 3.11838 -0.00216 3.12685 -3.12338 0.00562 3.13057 -0.01254 0.00370 -3.13940 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000127 0.000028 0.006971 0.001192 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.590810e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 3 4 4 5 5 6 6 6 6 7 7 8 8 9 10 10 11 12 13 14 14 15 15 16 16 16 8 14 11 15 12 15 9 16 7 8 17 18 9 10 14 19 13 11 20 12 13 21 22 23 24 25 26 27 28 2.0517 2.0248 1.4204 1.4861 1.4148 1.4922 1.41 1.4657 1.5235 1.5546 1.1029 1.104 1.4271 1.4243 1.524 1.102 1.425 1.3947 1.094 1.4069 1.3962 1.0914 1.1006 1.0991 1.1041 1.103 1.1072 1.0997 1.1069 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 11 12 9 7 7 7 8 8 17 6 6 9 1 1 1 6 6 14 5 5 7 7 7 11 3 3 10 4 4 11 9 9 12 2 2 2 8 8 22 3 3 3 4 4 24 5 5 5 26 26 27 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 15 15 16 8 17 18 17 18 18 9 10 10 6 14 19 14 19 19 7 13 13 11 20 20 10 12 12 11 13 13 12 21 21 8 22 23 22 23 23 4 24 25 24 25 25 26 27 28 27 28 28 105.3724 105.364 117.8626 112.1911 110.6195 109.5343 109.2274 107.3711 107.747 121.0883 119.721 119.1842 108.0688 109.6438 103.1501 112.7934 111.0608 111.6189 115.2789 122.5985 122.122 118.488 120.4141 121.0921 128.0195 110.5821 121.387 110.7391 126.9459 122.3108 116.5044 122.7563 120.7393 112.8467 104.7537 105.8437 110.1907 112.4856 110.3781 107.8526 109.1587 109.1435 108.7371 108.7784 113.04 111.327 105.1072 111.1798 109.6299 109.7396 109.7568 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 15 15 11 11 11 15 15 12 12 12 16 16 9 9 9 8 8 17 17 18 18 7 7 7 17 17 17 18 18 18 6 6 10 10 6 6 9 9 1 1 1 6 6 6 19 19 19 5 5 7 7 7 7 20 20 3 3 10 10 4 4 11 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 11 11 15 15 15 12 12 15 15 15 9 9 16 16 16 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 14 14 14 14 14 13 13 13 13 11 11 11 11 12 12 12 12 13 13 13 10 12 4 24 25 11 13 3 24 25 7 13 26 27 28 9 10 9 10 9 10 1 14 19 1 14 19 1 14 19 5 13 5 13 11 20 11 20 2 22 23 2 22 23 2 22 23 12 21 12 21 3 12 3 12 4 13 4 13 9 21 9 -179.3026 1.9256 -2.9406 115.0394 -120.9616 -1.7332 178.9993 2.8753 -115.3756 121.1308 -175.9003 4.3621 -63.518 177.8653 59.1738 -97.282 83.6478 24.9594 -154.1108 143.5837 -35.4865 -168.3441 70.2793 -55.8824 68.6265 -52.75 -178.9118 -47.9475 -169.3241 64.5141 1.6674 -178.5936 -179.2575 0.4815 179.1447 0.0117 0.0568 -179.0762 71.5162 -171.7802 -48.1551 -168.0051 -51.3015 72.3236 -42.1433 74.5603 -161.8146 179.1158 -0.7966 -0.604 179.4836 -179.1019 -0.4488 0.025 178.6781 -0.1205 179.1869 -178.9871 0.3203 179.3964 -0.6893 0.2069 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 339.9238999999999 AuxInfo=1/0/N:16,6,10,13,14,15,7,8,9,11,12,2,1,5,3,4/CRV:3.3,4.3,7.3,9.3,10.3,11.3/rA:28BrBrOOOCC3CC3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s5s7;s7;s3s10;s4s11;s9s12;s2s8;s3s4;s5;s6;s6;s8;s10;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.689705 0.000000 7.224136 7.372401 0.000000 8.235969 7.691389 2.374966 0.000000 5.084997 4.789483 5.499134 4.917191 0.000000 2.877807 4.278283 5.001943 5.646792 2.723978 0.000000 4.232835 4.764664 3.719929 4.145692 2.331211 1.502223 0.000000 1.996808 2.896735 5.645558 6.373632 3.434154 1.534095 2.503217 0.000000 5.231528 5.061349 4.120674 3.691212 1.380147 2.532966 1.411678 3.397172 0.000000 4.865989 5.495379 2.488479 3.606184 3.647076 2.519155 1.414643 3.291588 2.445849 0.000000 6.194699 6.327651 1.393618 2.301273 4.117205 3.760941 2.380695 4.497717 2.743386 1.376693 0.000000 6.917839 6.557961 2.308257 1.382605 3.658173 4.282007 2.780161 5.055342 2.358841 2.453260 1.425329 0.000000 6.552900 6.016760 3.615631 2.476520 2.462092 3.856180 2.489507 4.653328 1.416188 2.895171 2.454947 1.377256 0.000000 2.881601 1.961626 6.412431 6.655040 3.065500 2.524116 3.168722 1.515454 3.466612 4.212696 5.177216 5.365562 4.666102 0.000000 8.426110 8.162286 1.462222 1.471452 5.917911 6.030801 4.603034 6.700983 4.576516 3.630161 2.279174 2.280305 3.631785 7.237419 0.000000 6.406125 5.685800 6.355780 5.242950 1.449224 4.163319 3.670895 4.805528 2.426039 4.866398 5.046084 4.217445 2.846339 4.167798 6.476158 0.000000 3.199053 4.607892 5.814916 6.143142 2.342398 1.114377 2.158553 2.188894 2.669419 3.399576 4.504451 4.767233 4.064892 2.678080 6.712436 3.653275 0.000000 2.862695 5.085142 5.078911 6.077339 3.692506 1.112884 2.147102 2.190621 3.363897 2.675107 4.005120 4.774366 4.570730 3.467324 6.253918 5.099835 1.763024 0.000000 2.517643 2.940234 5.106234 6.087411 4.072458 2.191442 2.677426 1.116195 3.702624 2.999540 4.134741 4.873471 4.744064 2.192009 6.225136 5.434543 3.114132 2.637997 0.000000 4.566186 5.688125 2.810612 4.458967 4.516894 2.742492 2.186566 3.340447 3.440165 1.088617 2.158346 3.447438 3.983763 4.542865 4.177662 5.824143 3.752608 2.523518 2.880426 0.000000 7.385479 6.543665 4.462012 2.796956 2.777364 4.735367 3.479205 5.483586 2.202997 3.978841 3.444023 2.154588 1.083705 5.258842 4.175931 2.575673 4.771067 5.513263 5.648893 5.067411 0.000000 3.880728 2.518367 5.928182 5.831772 2.278922 2.679903 2.803783 2.175103 2.691868 3.918380 4.648842 4.583196 3.757011 1.112344 6.570632 3.263481 2.780826 3.765674 2.675097 4.495848 4.244446 0.000000 2.955240 2.518382 7.305792 7.434661 3.220905 2.931340 3.813191 2.195921 3.978397 5.010135 6.012024 6.114058 5.254708 1.106537 8.109023 4.158896 2.669390 3.804158 3.112483 5.345887 5.740180 1.782695 0.000000 8.867177 8.257215 2.083963 2.085276 6.535829 6.657248 5.252739 7.120072 5.223286 4.266699 2.980136 2.977435 4.261862 7.577216 1.098011 7.067733 7.403843 6.940867 6.522449 4.742622 4.730451 6.907262 8.520323 0.000000 9.132364 9.139166 2.083484 2.085127 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-55.8687 83.0935 -44.5594 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 339.9238999999999 AuxInfo=1/0/N:16,6,10,13,14,15,7,8,9,11,12,2,1,5,3,4/CRV:3.3,4.3,7.3,9.3,10.3,11.3/rA:28BrBrOOOCC3CC3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s5s7;s7;s3s10;s4s11;s9s12;s2s8;s3s4;s5;s6;s6;s8;s10;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.732046 0.000000 7.448976 7.471498 0.000000 8.434668 7.876542 2.407256 0.000000 5.176383 5.093373 5.601524 4.988829 0.000000 2.933357 4.387420 5.076948 5.730419 2.816301 0.000000 4.340068 4.893019 3.783778 4.208738 2.396539 1.523463 0.000000 2.051662 2.969573 5.734171 6.492027 3.585320 1.554595 2.554752 0.000000 5.320256 5.265481 4.191701 3.754629 1.410005 2.569625 1.427134 3.481400 0.000000 5.035507 5.572892 2.530476 3.641104 3.709619 2.549724 1.424295 3.337987 2.459198 0.000000 6.384566 6.436377 1.420439 2.321765 4.192786 3.819628 2.422569 4.574915 2.785508 1.394712 0.000000 7.068917 6.717144 2.324249 1.414753 3.718042 4.330608 2.807282 5.137161 2.399159 2.443059 1.406909 0.000000 6.658700 6.220453 3.651692 2.515056 2.486732 3.890595 2.496029 4.735056 1.425029 2.879621 2.455353 1.396218 0.000000 2.938357 2.024791 6.391226 6.672726 3.234527 2.564148 3.166511 1.523956 3.509997 4.170162 5.151071 5.360458 4.689861 0.000000 8.654679 8.290626 1.486086 1.492228 6.016536 6.123802 4.679933 6.810381 4.656481 3.681900 2.311983 2.312351 3.680391 7.229772 0.000000 6.513547 6.035674 6.433254 5.277894 1.465675 4.277604 3.740841 4.976444 2.463329 4.920590 5.100282 4.259306 2.865881 4.369467 6.540297 0.000000 3.151514 4.724097 5.895273 6.232131 2.417750 1.102931 2.172752 2.182321 2.699587 3.427383 4.565786 4.824498 4.105340 2.752863 6.813410 3.776558 0.000000 2.917979 5.127337 5.135823 6.148643 3.781629 1.103990 2.159742 2.158788 3.396634 2.696321 4.051742 4.809413 4.596665 3.480950 6.334795 5.217646 1.782569 0.000000 2.540172 3.012278 5.261593 6.313899 4.304518 2.205100 2.793001 1.102006 3.882387 3.101600 4.290423 5.056445 4.934936 2.185028 6.421134 5.688267 3.104427 2.536660 0.000000 4.756587 5.721363 2.840431 4.493190 4.586410 2.759677 2.191635 3.363848 3.456006 1.094046 2.172126 3.437914 3.973516 4.487873 4.224079 5.889202 3.768353 2.524852 2.912740 0.000000 7.490565 6.793147 4.490346 2.811036 2.788314 4.782617 3.495558 5.585192 2.214662 3.970750 3.441983 2.167531 1.091359 5.317026 4.206952 2.572000 4.826074 5.552800 5.865132 5.064547 0.000000 3.934228 2.538939 5.797312 5.787603 2.622529 2.747795 2.788156 2.166020 2.789007 3.791549 4.532760 4.530551 3.797140 1.100624 6.464794 3.642494 2.967796 3.788815 2.624603 4.341066 4.350418 0.000000 3.014108 2.554005 7.252721 7.367469 3.229310 2.947287 3.753099 2.193545 3.905227 4.943197 5.941314 6.028095 5.165796 1.099095 8.046782 4.208707 2.712625 3.849773 3.095441 5.299765 5.667206 1.806058 0.000000 9.112894 8.371093 2.122392 2.122347 6.641468 6.754576 5.334801 7.234307 5.309082 4.326224 3.020502 3.018784 4.319224 7.552771 1.104129 7.133137 7.503100 7.021763 6.736492 4.800664 4.771686 6.758507 8.438275 0.000000 9.404421 9.302707 2.121315 2.121998 6.705878 6.804840 5.389669 7.635325 5.366293 4.372577 3.062278 3.059776 4.367125 8.144209 1.102950 7.171908 7.446477 6.905766 7.280537 4.834586 4.813485 7.406766 8.917305 1.840877 0.000000 7.010118 5.923528 6.432628 5.059135 2.134128 4.848632 4.142250 5.324439 2.803283 5.181784 5.176823 4.196492 2.851815 4.523995 6.381867 1.107205 4.522848 5.853532 5.907243 6.195019 2.342489 3.626255 4.491883 6.827625 7.094094 0.000000 6.513221 6.116210 7.443867 6.375177 2.048853 4.649218 4.443132 5.234104 3.337735 5.741009 6.077707 5.324683 3.939468 4.494915 7.619529 1.099734 3.943480 5.588504 6.081360 6.633048 3.664811 3.952215 4.065536 8.209791 8.251024 1.803726 0.000000 7.229790 7.046917 6.385621 5.051016 2.132105 4.765196 4.079326 5.706819 2.770217 5.118148 5.132756 4.177848 2.848151 5.303468 6.366062 1.106942 4.261102 5.570199 6.383098 6.116623 2.385580 4.583000 5.178493 7.059793 6.848482 1.810833 1.804918 0.000000 0.4279267 0.1435659 0.1374900 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= 182 182 182 183 183 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7021 NPrTT= 34795 LenC2= 6575 LenP2D= 21908. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 186 RedAO= T EigKep= 3.36D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 183 183 183 183 183 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -677.723764685987 -677.752632525037 -0.028867839051 -677.884954493987 -0.132321968950 -677.889937818113 -0.004983324126 -677.919297548863 -0.029359730751 -677.920487487757 -0.001189938894 -677.920547171459 -0.000059683702 -677.920564099926 -0.000016928467 -677.920565064871 -0.000000964945 -677.920565230623 -0.000000165752 -677.920565240321 -0.000000009697 -677.920565240878 -0.000000000557 -677.920565241048 -0.000000000170 -677.920565241044 0.000000000004 -677.920565241 14 6.576926991864e+02 -3.664220145243e+03 1.282362200048e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626270. IVT= 124626 IEndB= 124626 NGot= 939524096 MDV= 788167335 LenX= 788167335 LenY= 788132298 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.85421586e+00 1.25996782e+00 -5.73625724e-02 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 35 35 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.014244570 -0.005599863 -0.006667135 -0.007547977 -0.008258201 0.015580243 0.002132936 -0.014528686 -0.006328510 0.015257193 0.008013481 0.007995268 -0.008825392 0.008813701 0.000149286 -0.003129822 0.010101270 -0.017865187 0.002400664 -0.003473780 -0.003239571 0.008194074 -0.007076778 0.002504789 0.000943349 -0.007030073 -0.002489195 -0.004106682 -0.000658759 -0.001124716 0.004232336 0.015062423 0.009021292 -0.012279683 -0.016196639 -0.011142433 -0.004490547 0.005478624 0.000805466 0.008984085 0.018035849 -0.001687238 0.006128527 -0.002631758 0.000700898 -0.013551522 0.000896331 -0.002578754 0.000017693 -0.005744204 0.003726834 -0.000675037 -0.002408853 0.007045237 -0.003829130 0.007735388 -0.001781931 -0.001012996 -0.002316230 -0.002098873 0.002190716 0.003899475 0.002477781 -0.005021171 -0.006314331 -0.002292178 0.001036338 -0.004585074 -0.001381622 0.007216237 -0.002913500 -0.000108284 0.006779387 -0.003650936 0.001469703 0.003975212 0.002854525 0.007488556 0.002992013 0.007124790 0.003678187 0.006233768 0.005371807 -0.001857913 0.018035849 0.007149860 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -677.877884773855 -677.751001311437 0.126883462419 -677.923842014858 -0.172840703422 -677.927891819659 -0.004049804801 -677.930312658182 -0.002420838523 -677.930612698030 -0.000300039849 -677.930658005408 -0.000045307377 -677.930660392202 -0.000002386794 -677.930660768956 -0.000000376754 -677.930660784776 -0.000000015820 -677.930660788752 -0.000000003976 -677.930660788919 -0.000000000166 -677.930660788950 -0.000000000032 -677.930660788973 -0.000000000023 -677.930660789 14 6.570478209701e+02 -3.632114111985e+03 1.266705229360e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626270. IVT= 124626 IEndB= 124626 NGot= 939524096 MDV= 788167335 LenX= 788167335 LenY= 788132298 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.822882 -18.818833 -18.810668 -10.027221 -9.984898 -9.983593 -9.977374 -9.973352 -9.966482 -9.957736 -9.932632 -9.930376 -9.928238 -9.921652 -1.038041 -0.984924 -0.955119 -0.805474 -0.780514 -0.735594 -0.722048 -0.705882 -0.678100 -0.664138 -0.637216 -0.605593 -0.578762 -0.564055 -0.536683 -0.495690 -0.488161 -0.470938 -0.467388 -0.433710 -0.429944 -0.427067 -0.422474 -0.417808 -0.405328 -0.397219 -0.378517 -0.372963 -0.366928 -0.338331 -0.329307 -0.328042 -0.326564 -0.324656 -0.319227 -0.315339 -0.298252 -0.255555 -0.244986 -0.241829 -0.239015 -0.231250 -0.229134 -0.184665 -0.066514 -0.053889 -0.047036 -0.028031 0.013040 0.023236 0.030718 0.033132 0.040021 0.047534 0.058340 0.064860 0.067640 0.073838 0.081633 0.088075 0.094635 0.115617 0.117458 0.124819 0.134676 0.144569 0.148787 0.153438 0.160720 0.163378 0.169935 0.171576 0.176709 0.187072 0.197141 0.207948 0.219208 0.224837 0.231104 0.236591 0.251296 0.268974 0.273587 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0.04882 -0.12095 0.17770 -0.06525 0.25491 0.11708 -0.35784 -0.13112 0.13279 -0.09606 0.09717 0.01569 -0.23242 -0.12608 0.23156 0.11583 0.01657 0.04502 0.02378 0.13254 -0.03885 0.04121 0.02223 -0.28522 -0.10521 -0.15658 0.05499 -0.11835 0.11098 0.06758 0.06008 -0.20252 0.01255 -0.02398 0.18265 0.14916 -0.06241 -0.14626 -0.04535 0.28168 -0.12925 0.02499 -0.08603 0.29241 0.47648 0.15349 -0.60708 0.01001 -0.79737 -1.28973 0.15824 -0.17398 -0.07525 0.27385 0.04982 -0.19087 -0.51033 -0.86612 -1.68524 -0.54655 0.50244 -0.32001 0.63130 0.07266 -0.23772 0.24045 0.29549 -0.29158 -0.25213 -0.10158 -0.31306 0.06897 0.20739 0.16430 -0.08905 0.34014 0.01099 -0.07729 0.00502 -0.01916 -0.05185 -0.16683 -0.04487 -0.02315 -0.02019 -0.00593 -0.01912 0.02592 0.00844 0.01540 0.00285 0.04333 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.21410 0.76775 1.03498 1.34702 1.26845 0.27427 0.54461 0.47682 0.02333 0.03447 0.02947 1.21372 0.76785 1.28440 1.23398 1.13397 0.48242 0.44612 0.36597 0.02586 0.02379 0.02229 1.13241 0.85925 0.95354 0.91146 0.96873 1.15916 1.27761 0.18637 0.38512 0.43288 1.13242 0.85925 0.95414 0.90975 1.04427 1.06814 1.29225 0.27709 0.27627 0.45223 1.13231 0.85938 0.94146 0.91012 1.16372 0.99755 1.27061 0.38031 0.18571 0.43923 1.17425 0.81412 0.72176 0.70396 0.84615 0.94532 0.88779 0.06124 0.20676 0.15555 1.17432 0.81400 0.74532 0.41108 0.88745 0.88123 0.83079 -0.09977 -0.17776 0.13647 1.17461 0.81396 0.73430 0.72656 0.73034 0.93896 0.84091 0.12219 0.25932 0.06908 1.17443 0.81389 0.76636 0.37777 0.86115 0.81780 0.85297 0.03601 -0.03021 0.15326 1.17431 0.81406 0.74424 0.56430 0.88995 0.91811 0.83077 0.13126 0.18411 0.23938 1.17434 0.81393 0.76755 0.31509 0.88259 0.81037 0.88271 -0.05236 0.05899 0.16676 1.17437 0.81389 0.76970 0.33996 0.75930 0.94981 0.85554 -0.00408 -0.00577 0.15896 1.17422 0.81411 0.73825 0.54518 0.89074 0.91660 0.85915 0.12099 0.15370 0.25899 1.17446 0.81413 0.73007 0.79981 0.92891 0.86642 0.79385 0.26329 0.16819 0.10331 1.17463 0.81398 0.77793 0.62049 0.82864 0.71919 0.94205 0.07238 0.07456 0.17739 1.17435 0.81431 0.74840 0.69248 0.95540 0.75605 0.92330 0.20863 0.09791 0.16471 0.50760 0.22915 0.50982 0.23718 0.51054 0.16958 0.51046 0.22517 0.50978 0.22443 0.50724 0.18403 0.50698 0.19279 0.51430 0.24665 0.51439 0.24544 0.51179 0.26429 0.51240 0.23859 0.51125 0.26078 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Br Br O O O C C C C C C C C C C C H H H H H H H H H H H H -0.015275 -0.000355 -0.266533 -0.265809 -0.280416 -0.516908 0.396865 -0.410232 0.176575 -0.490491 0.180028 0.188328 -0.471919 -0.642441 -0.201250 -0.535543 0.263254 0.253002 0.319884 0.264374 0.265792 0.308727 0.300226 0.239048 0.240164 0.223923 0.249014 0.227969 0.00000 1.91929020e+00 1.18813188e+00 -7.33112047e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.8783 3.0199 -0.0186 5.7375 -125.4321 -102.9104 -117.7526 -9.6860 3.1489 3.6079 -10.0670 12.4546 -2.3876 -9.6860 3.1489 3.6079 401.3338 105.9514 -14.2638 93.5023 15.4129 -14.0842 100.6611 19.7222 13.7909 -7.8160 -5995.6880 -1323.3115 -1095.2212 -464.1161 202.3916 -185.4755 -45.7717 223.5595 -71.4840 -1213.3170 -1216.0174 -415.3364 -43.1884 78.4752 -59.0115 0 -677.9306608 4.956E-9 5.461E-5 -7.4846005,9.2596986,-1.7750981,-7.2013204,2.3411286,2.6823596 C01 [X(C11H12Br2O3)] 1.9192902 1.1881319 -0.0073311 @ -0.000005273 -0.000001197 -0.000005891 0.000000926 0.000006334 0.000000577 -0.000035197 0.000210507 -0.000195743 -0.000072782 0.000064758 -0.000247449 0.000003008 0.000012955 -0.000005205 0.000007771 -0.000005053 -0.000002921 -0.000012632 0.000017265 -0.000001590 -0.000005686 0.000007702 -0.000008845 -0.000007196 0.000000193 0.000006261 0.000023228 -0.000030857 0.000006787 0.000010972 -0.000024578 0.000107433 -0.000007591 -0.000071139 0.000062656 0.000023986 -0.000002876 0.000006209 -0.000006920 -0.000001121 0.000010155 0.000020210 -0.000119947 0.000220568 0.000000755 -0.000000587 -0.000003377 0.000001081 -0.000006644 0.000000657 0.000000568 -0.000002725 -0.000006378 0.000002717 0.000001272 0.000000588 0.000002520 -0.000002583 0.000007436 0.000000350 -0.000005842 -0.000000390 0.000004740 0.000007285 -0.000003612 0.000003334 0.000001603 -0.000006378 0.000051698 -0.000023324 0.000023650 -0.000005795 -0.000031958 0.000049044 -0.000000754 0.000002248 -0.000006455 0.000001518 -0.000001042 -0.000005837 0.000000445 -0.000000646 -0.000001949 339.9238999999999 AuxInfo=1/0/N:16,6,10,13,14,15,7,8,9,11,12,2,1,5,3,4/CRV:3.3,4.3,7.3,9.3,10.3,11.3/rA:28BrBrOOOCC3CC3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s5s7;s7;s3s10;s4s11;s9s12;s2s8;s3s4;s5;s6;s6;s8;s10;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000231481 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H12Br2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 339.9238999999999 0 1 AuxInfo=1/0/N:16,6,10,13,14,15,7,8,9,11,12,2,1,5,3,4/CRV:3.3,4.3,7.3,9.3,10.3,11.3/rA:28BrBrOOOCC3CC3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s5s7;s7;s3s10;s4s11;s9s12;s2s8;s3s4;s5;s6;s6;s8;s10;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24443.inp" -scrdir="/scratch/" chk=000231481-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 000231481 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 79 79 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 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 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000214 0.000067 0.145933 0.031734 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.226987e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1030.4303744581 186 422 186 58 58 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 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 339.9238999999999 AuxInfo=1/0/N:16,6,10,13,14,15,7,8,9,11,12,2,1,5,3,4/CRV:3.3,4.3,7.3,9.3,10.3,11.3/rA:28BrBrOOOCC3CC3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s5s7;s7;s3s10;s4s11;s9s12;s2s8;s3s4;s5;s6;s6;s8;s10;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.732046 0.000000 7.448975 7.471498 0.000000 8.434667 7.876542 2.407256 0.000000 5.176383 5.093374 5.601525 4.988829 0.000000 2.933357 4.387419 5.076948 5.730419 2.816302 0.000000 4.340068 4.893019 3.783778 4.208738 2.396540 1.523464 0.000000 2.051662 2.969573 5.734171 6.492027 3.585320 1.554594 2.554752 0.000000 5.320256 5.265481 4.191701 3.754629 1.410005 2.569625 1.427134 3.481400 0.000000 5.035506 5.572892 2.530477 3.641105 3.709620 2.549724 1.424294 3.337986 2.459198 0.000000 6.384566 6.436377 1.420439 2.321765 4.192787 3.819628 2.422569 4.574915 2.785508 1.394713 0.000000 7.068916 6.717145 2.324248 1.414753 3.718043 4.330608 2.807282 5.137161 2.399159 2.443060 1.406909 0.000000 6.658700 6.220453 3.651692 2.515056 2.486733 3.890595 2.496029 4.735056 1.425029 2.879621 2.455353 1.396219 0.000000 2.938357 2.024792 6.391225 6.672725 3.234527 2.564147 3.166511 1.523956 3.509997 4.170161 5.151071 5.360458 4.689860 0.000000 8.654679 8.290627 1.486086 1.492228 6.016537 6.123802 4.679933 6.810381 4.656481 3.681901 2.311983 2.312350 3.680391 7.229772 0.000000 6.513547 6.035674 6.433254 5.277895 1.465675 4.277604 3.740842 4.976444 2.463329 4.920590 5.100283 4.259307 2.865882 4.369466 6.540298 0.000000 3.151513 4.724097 5.895273 6.232132 2.417751 1.102931 2.172752 2.182321 2.699588 3.427383 4.565786 4.824498 4.105341 2.752863 6.813411 3.776559 0.000000 2.917979 5.127338 5.135823 6.148643 3.781630 1.103990 2.159742 2.158788 3.396635 2.696320 4.051742 4.809413 4.596665 3.480951 6.334795 5.217646 1.782568 0.000000 2.540172 3.012278 5.261592 6.313898 4.304518 2.205099 2.793001 1.102005 3.882386 3.101600 4.290423 5.056444 4.934935 2.185028 6.421134 5.688267 3.104426 2.536660 0.000000 4.756587 5.721364 2.840431 4.493190 4.586411 2.759676 2.191635 3.363848 3.456006 1.094046 2.172126 3.437914 3.973515 4.487873 4.224079 5.889202 3.768353 2.524852 2.912740 0.000000 7.490565 6.793147 4.490347 2.811036 2.788315 4.782617 3.495558 5.585192 2.214662 3.970750 3.441983 2.167531 1.091359 5.317025 4.206953 2.572000 4.826075 5.552800 5.865131 5.064547 0.000000 3.934228 2.538939 5.797312 5.787602 2.622529 2.747794 2.788157 2.166020 2.789008 3.791548 4.532760 4.530551 3.797141 1.100624 6.464795 3.642494 2.967796 3.788815 2.624602 4.341066 4.350418 0.000000 3.014108 2.554004 7.252721 7.367469 3.229310 2.947287 3.753099 2.193545 3.905227 4.943196 5.941314 6.028095 5.165796 1.099094 8.046782 4.208707 2.712625 3.849773 3.095440 5.299765 5.667206 1.806058 0.000000 9.112895 8.371093 2.122392 2.122347 6.641469 6.754577 5.334801 7.234307 5.309083 4.326225 3.020503 3.018784 4.319225 7.552771 1.104129 7.133138 7.503101 7.021763 6.736492 4.800664 4.771687 6.758507 8.438275 0.000000 9.404420 9.302707 2.121315 2.121998 6.705878 6.804839 5.389668 7.635325 5.366293 4.372577 3.062278 3.059776 4.367125 8.144208 1.102949 7.171908 7.446477 6.905766 7.280536 4.834585 4.813486 7.406765 8.917305 1.840877 0.000000 7.010118 5.923528 6.432628 5.059135 2.134128 4.848632 4.142250 5.324439 2.803283 5.181784 5.176823 4.196493 2.851815 4.523994 6.381868 1.107205 4.522849 5.853532 5.907242 6.195019 2.342489 3.626255 4.491883 6.827626 7.094094 0.000000 6.513221 6.116210 7.443867 6.375176 2.048853 4.649218 4.443132 5.234105 3.337734 5.741009 6.077707 5.324683 3.939467 4.494915 7.619529 1.099733 3.943480 5.588504 6.081359 6.633048 3.664811 3.952216 4.065537 8.209791 8.251024 1.803726 0.000000 7.229791 7.046918 6.385622 5.051016 2.132105 4.765197 4.079327 5.706820 2.770217 5.118148 5.132757 4.177849 2.848151 5.303468 6.366063 1.106942 4.261103 5.570199 6.383098 6.116623 2.385580 4.583001 5.178493 7.059794 6.848482 1.810833 1.804917 0.000000 C11H12Br2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 339.9238999999999 AuxInfo=1/0/N:16,6,10,13,14,15,7,8,9,11,12,2,1,5,3,4/CRV:3.3,4.3,7.3,9.3,10.3,11.3/rA:28BrBrOOOCC3CC3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s5s7;s7;s3s10;s4s11;s9s12;s2s8;s3s4;s5;s6;s6;s8;s10;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4279266 0.1435659 0.1374900 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= 7021 NPrTT= 34795 LenC2= 6575 LenP2D= 21908. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 186 RedAO= T EigKep= 3.36D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 183 183 183 183 183 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -677.750943790752 -677.777764758549 -0.026820967798 -677.898882552707 -0.121117794157 -677.904684509738 -0.005801957031 -677.929260945818 -0.024576436080 -677.930516224044 -0.001255278227 -677.930585688853 -0.000069464809 -677.930599474272 -0.000013785419 -677.930600277320 -0.000000803047 -677.930600459794 -0.000000182474 -677.930600473995 -0.000000014201 -677.930600474841 -0.000000000846 -677.930600475115 -0.000000000274 -677.930600475119 -0.000000000005 -677.930600475 14 6.570480502059e+02 -3.632114460275e+03 1.266705435136e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626574. IVT= 124930 IEndB= 124930 NGot= 939524096 MDV= 788167031 LenX= 788167031 LenY= 788131994 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523626 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154510156. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 85 vectors produced by pass 0 Test12= 8.53D-15 1.15D-09 XBig12= 3.91D+02 9.08D+00. AX will form 85 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.53D-15 1.15D-09 XBig12= 1.28D+02 2.55D+00. 84 vectors produced by pass 2 Test12= 8.53D-15 1.15D-09 XBig12= 7.92D-01 7.95D-02. 84 vectors produced by pass 3 Test12= 8.53D-15 1.15D-09 XBig12= 6.36D-04 2.30D-03. 64 vectors produced by pass 4 Test12= 8.53D-15 1.15D-09 XBig12= 5.72D-08 2.00D-05. 9 vectors produced by pass 5 Test12= 8.53D-15 1.15D-09 XBig12= 3.38D-12 2.22D-07. 2 vectors produced by pass 6 Test12= 8.53D-15 1.15D-09 XBig12= 1.11D-15 2.75D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 412 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 219.717 6.329 146.801 21.374 -10.754 130.422 364.412 25.846 270.540 54.115 -32.736 225.389 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1731S Wed Jan 3 11:17:21 2018 -18.82289 -18.81884 -18.81066 -10.02722 -9.98489 -9.98358 -9.97737 -9.97335 -9.96648 -9.95774 -9.93263 -9.93036 -9.92823 -9.92165 -1.03804 -0.98492 -0.95512 -0.80547 -0.78051 -0.73559 -0.72205 -0.70588 -0.67810 -0.66414 -0.63721 -0.60559 -0.57876 -0.56405 -0.53668 -0.49569 -0.48816 -0.47094 -0.46738 -0.43371 -0.42994 -0.42707 -0.42247 -0.41780 -0.40532 -0.39722 -0.37852 -0.37296 -0.36692 -0.33833 -0.32931 -0.32804 -0.32656 -0.32466 -0.31922 -0.31534 -0.29825 -0.25555 -0.24498 -0.24182 -0.23901 -0.23124 -0.22913 -0.18467 -0.06651 -0.05389 -0.04704 -0.02803 0.01304 0.02323 0.03071 0.03312 0.04000 0.04754 0.05834 0.06487 0.06762 0.07382 0.08163 0.08808 0.09462 0.11562 0.11746 0.12482 0.13467 0.14457 0.14878 0.15345 0.16073 0.16338 0.16993 0.17158 0.17671 0.18707 0.19714 0.20795 0.21918 0.22476 0.23106 0.23659 0.25129 0.26898 0.27359 0.27677 0.28573 0.29037 0.30157 0.30617 0.31466 0.32047 0.33513 0.34087 0.34874 0.36642 0.37015 0.38114 0.38633 0.39805 0.39902 0.40671 0.41531 0.42420 0.43422 0.43923 0.44814 0.45233 0.45724 0.47130 0.48019 0.48999 0.50378 0.50798 0.51712 0.52776 0.58066 0.58480 0.59987 0.61328 0.64194 0.65962 0.69799 0.72380 0.74297 0.75764 0.80346 0.80366 0.81787 0.82681 0.83095 0.84949 0.89674 0.91949 0.93483 0.94549 0.96936 1.01645 1.02618 1.03728 1.04467 1.06622 1.06871 1.07173 1.10211 1.11020 1.12952 1.15656 1.17313 1.20483 1.22453 1.25037 1.33125 1.38147 1.44086 1.70650 1.75155 1.81584 6.49610 6.85791 22.27324 22.44448 22.46875 22.49981 22.51243 22.56236 22.60210 22.64828 22.67325 22.69513 22.77230 41.50685 41.53631 41.56527 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Br Br O O O C C C C C C C C C C C H H H H H H H H H H H H -0.015261 -0.000341 -0.266473 -0.265757 -0.280487 -0.516795 0.396907 -0.410334 0.176702 -0.490432 0.180045 0.188304 -0.472149 -0.642428 -0.201392 -0.535443 0.263221 0.252976 0.319923 0.264366 0.265832 0.308712 0.300218 0.239066 0.240198 0.223878 0.249001 0.227945 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Br Br O O O C C C C C C C C C C C -0.015261 -0.000341 -0.266473 -0.265757 -0.280487 -0.000598 0.396907 -0.090411 0.176702 -0.226067 0.180045 0.188304 -0.206317 -0.033497 0.277871 0.165381 0.00000 2.03224557e+00 7.94273220e-01 -5.78558992e-01 2.19716954e+02 6.32851417e+00 1.46800968e+02 2.13743856e+01 -1.07543398e+01 1.30421881e+02 -52.8979 -10.8090 -4.8694 0.0003 0.0004 0.0004 3.1211 18.4633 30.3414 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -52.8591 18.4158 30.3041 43.7573 70.9328 83.7989 119.3099 139.8534 154.5278 168.8983 212.8000 230.7657 262.0228 288.0339 317.9483 333.3176 355.7611 381.9500 444.8380 458.2251 487.2330 551.2209 588.9897 626.6969 662.9894 677.0902 714.9001 725.2634 759.4411 816.0068 829.3524 844.4848 866.1347 874.1918 886.0175 956.2907 977.3528 998.2245 1033.1600 1065.4242 1066.6117 1107.1774 1112.6166 1120.0620 1145.9314 1153.7897 1162.7075 1178.7227 1217.5754 1237.2695 1256.2701 1290.8625 1308.5355 1326.7834 1363.2224 1405.4479 1412.8996 1417.7462 1444.6009 1460.2100 1467.8052 1469.6885 1481.5582 1491.8145 1620.5200 1628.4577 2963.5228 3013.1429 3022.8207 3053.6182 3061.8791 3075.2513 3093.3188 3094.3844 3127.8427 3150.2941 3162.5313 3190.6524 2.3539 9.7313 7.8078 6.1883 9.4529 3.8304 11.9236 6.1210 3.9670 5.1481 3.9969 1.5515 3.1392 3.0502 3.2855 3.6679 5.3836 4.2027 3.7569 5.8359 5.1565 3.7093 4.2919 4.6881 7.3749 9.4976 3.9284 6.0571 5.2248 3.8824 1.5963 8.2492 1.4885 1.9446 1.6182 6.8721 5.4661 3.3812 5.3435 1.4672 2.0818 1.1990 1.2552 1.0379 2.0783 1.4200 1.8266 1.7686 1.1982 1.3185 1.2326 6.1580 1.3100 1.3307 1.3177 2.8109 5.3889 1.1462 1.3454 1.1617 1.0649 1.2880 1.2265 1.6903 7.9755 9.5839 1.0327 1.0539 1.0606 1.1043 1.0571 1.0902 1.1186 1.0992 1.0998 1.1084 1.0931 1.0923 0.0039 0.0019 0.0042 0.0070 0.0280 0.0158 0.1000 0.0705 0.0558 0.0865 0.1066 0.0487 0.1270 0.1491 0.1957 0.2401 0.4015 0.3612 0.4380 0.7220 0.7212 0.6640 0.8772 1.0848 1.9099 2.5654 1.1829 1.8772 1.7755 1.5231 0.6469 3.4661 0.6579 0.8756 0.7485 3.7027 3.0763 1.9851 3.3606 0.9812 1.3954 0.8660 0.9155 0.7672 1.6079 1.1137 1.4549 1.4478 1.0465 1.1892 1.1461 6.0457 1.3216 1.3801 1.4428 3.2714 6.3383 1.3574 1.6542 1.4594 1.3517 1.6391 1.5862 2.2163 12.3400 14.9743 5.3439 5.6374 5.7096 6.0667 5.8393 6.0744 6.3061 6.2014 6.3394 6.4808 6.4413 6.5518 13.3437 0.0899 0.4318 0.2486 0.6330 3.9937 1.5276 2.1009 3.8298 2.2515 1.0858 0.2382 1.0741 3.7044 6.0315 4.0125 5.9053 1.4670 16.1475 10.0415 23.9982 17.1345 6.0271 28.8565 2.3173 0.1639 1.6607 7.3904 2.4485 15.9514 31.4619 33.4202 24.8082 22.4085 34.8068 37.5009 168.6643 2.7099 31.3559 5.2637 1.9983 4.9918 0.5901 0.0677 31.4214 41.0479 173.4296 66.7326 27.0929 6.0980 20.6745 127.9643 17.0397 2.8619 0.7307 58.1628 5.9864 13.2397 5.7658 31.1104 27.0669 154.3134 33.5106 86.8632 20.8776 12.4906 63.8999 129.6563 11.7108 41.2541 6.3156 1.0222 31.5843 5.0561 17.2490 1.9932 1.7759 1.2928 35 35 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.06 0.13 -0.05 0.05 0.11 0.01 -0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.01 0.01 -0.01 0.01 0.01 -0.01 0.01 0.01 0.00 0.00 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