Gaussian 09 GINC-KIMIK2021 CBGUSER 000238832 EM64L-G09RevD.01 11-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 347.3667999999999 0 1 AuxInfo=1/0/N:14,15,12,13,8,7,6,9,11,10,2,1,3,5,4/CRV:1.3,2.3,3.3,4.3,8.3,9.3,10.3,14.1/rA:24BrBrClOO1CCCC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s1;s4s6;s2s6;;s4s5s9;s3s9;s9;s11;s12;s13s14;s6;s7;s7;s8;s8;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30197.inp" -scrdir="/scratch/" chk=000238832.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 000238832 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 79 79 35 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 34.9688527 15.9949146 15.9949146 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 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 4 4 5 6 6 6 7 7 8 8 9 9 9 11 12 12 13 13 14 14 15 6 8 11 7 10 10 7 8 16 17 18 19 20 10 11 12 13 14 21 15 22 15 23 24 1.9827 1.958 1.7152 1.4471 1.3905 1.2062 1.5322 1.5151 1.122 1.1075 1.1081 1.1087 1.1076 1.478 1.4034 1.4054 1.3969 1.396 1.0959 1.3983 1.0905 1.4002 1.0899 1.0915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 1 1 1 7 7 8 4 4 4 6 6 17 2 2 2 6 6 19 10 10 11 4 4 5 3 3 9 9 9 14 11 11 15 12 12 15 13 13 14 4 6 6 6 6 6 6 7 7 7 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 15 15 15 10 7 8 16 8 16 16 6 17 18 17 18 18 6 19 20 19 20 20 11 12 12 5 9 9 9 13 13 14 21 21 15 22 22 15 23 23 14 24 24 117.6232 108.864 110.6533 104.8237 110.8361 109.7698 111.6989 109.9453 101.5485 109.1084 113.5295 111.38 110.8426 112.004 106.1154 106.7538 111.1888 112.6012 107.8256 120.4335 120.4238 119.1335 120.8817 108.654 130.4627 119.491 119.2909 121.2173 119.9718 119.1514 120.8769 118.9966 120.3146 120.6887 120.1841 119.8482 119.9676 120.4963 119.605 119.8987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 7 7 1 1 1 8 8 8 16 16 16 1 1 1 7 7 7 16 16 16 11 11 12 12 10 10 12 12 10 10 11 11 3 3 9 9 9 9 21 21 11 11 22 22 12 12 23 23 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 7 7 7 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 6 17 18 5 9 4 17 18 4 17 18 4 17 18 2 19 20 2 19 20 2 19 20 4 5 4 5 3 13 3 13 14 21 14 21 15 22 15 22 15 23 15 23 14 24 14 24 13 24 13 24 74.281 -165.2136 -48.1409 4.3514 -175.2315 52.7493 -60.2236 173.817 174.6772 61.7043 -64.2551 -61.4624 -174.4353 59.6053 -70.7849 170.6772 49.546 168.3402 49.8023 -71.329 45.5914 -72.9465 165.9222 -151.3511 29.1194 29.7566 -149.7729 1.4841 -178.8537 -179.6094 0.0527 178.7364 -1.2296 -0.1702 179.8638 179.7678 -0.37 0.105 179.9673 0.1298 -179.8428 -179.9048 0.1226 -0.1468 179.8267 179.9914 -0.035 0.0306 -179.9429 -179.9968 0.0297 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 144 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 24 24 24 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= 6105 NPrTT= 29714 LenC2= 5611 LenP2D= 18384. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 178 RedAO= T EigKep= 7.08D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00191 0.00250 0.00480 0.00968 0.01751 0.01862 0.02012 0.02081 0.02093 0.02107 0.02114 0.02120 0.02122 0.02273 0.04301 0.05108 0.05223 0.05285 0.05638 0.05736 0.06062 0.09207 0.11614 0.13843 0.14765 0.15423 0.15655 0.15998 0.16000 0.16001 0.16131 0.16157 0.16377 0.20373 0.20864 0.22037 0.22350 0.22780 0.23436 0.24532 0.24769 0.26320 0.27476 0.28734 0.29947 0.31134 0.31495 0.32757 0.32825 0.32865 0.32960 0.33684 0.34472 0.34664 0.34763 0.34842 0.36104 0.39471 0.41800 0.43045 0.45661 0.45720 0.47183 0.48387 0.50965 0.97150 RFO step: Lambda=-1.13877757D-08. 1 2 0.00060825 0.00000024 0.00000020 0.00000002 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 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 3.84669 3.81038 3.43268 2.78774 2.67722 2.36442 2.91147 2.88642 2.08008 2.08030 2.09268 2.08565 2.07917 2.81774 2.68693 2.69374 2.66417 2.65833 2.06572 2.66728 2.06663 2.67249 2.06790 2.06932 2.01269 1.90613 1.92832 1.81955 1.93119 1.93282 1.94274 1.95250 1.82670 1.90164 1.95012 1.89783 1.93426 1.96797 1.82219 1.84646 1.92221 1.96651 1.93224 2.15122 2.07552 2.05609 2.12549 1.92472 2.23293 2.13782 2.02847 2.11654 2.11736 2.05749 2.10830 2.09099 2.08443 2.10776 2.09005 2.09256 2.10057 2.09529 2.08439 2.10350 1.42117 -2.74735 -0.67770 0.04410 -3.08887 1.10058 -0.94104 -3.08152 -3.05631 1.18526 -0.95522 -0.89351 -2.93514 1.20757 -1.20309 3.05248 0.88567 2.96689 0.93928 -1.22754 0.80981 -1.21781 2.89856 -2.78964 0.36124 0.38150 -2.75080 0.06089 -3.11059 -3.10994 0.00177 3.10521 -0.02697 -0.00845 -3.14063 3.11978 -0.02018 0.00629 -3.13367 0.00700 -3.13231 3.13891 -0.00040 -0.00785 3.13530 3.13209 -0.00794 0.00130 3.14131 3.14060 -0.00257 0.00000 0.00001 0.00003 -0.00001 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00002 -0.00001 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 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 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 0.00003 0.00009 0.00009 -0.00004 -0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00005 -0.00002 0.00004 -0.00003 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00009 0.00005 -0.00007 -0.00002 -0.00001 0.00005 0.00000 0.00009 -0.00003 0.00002 -0.00003 -0.00002 -0.00003 -0.00007 -0.00003 -0.00002 0.00007 -0.00002 0.00007 0.00007 0.00001 -0.00008 -0.00007 0.00004 0.00003 -0.00005 -0.00006 0.00011 0.00000 0.00000 -0.00001 -0.00006 0.00005 0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00011 -0.00011 -0.00015 0.00002 -0.00004 -0.00019 -0.00019 -0.00013 -0.00025 -0.00025 -0.00019 -0.00022 -0.00023 -0.00016 -0.00038 -0.00035 -0.00048 -0.00039 -0.00036 -0.00049 -0.00045 -0.00041 -0.00055 -0.00021 -0.00027 -0.00017 -0.00023 0.00001 0.00009 -0.00002 0.00006 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00002 -0.00008 -0.00006 -0.00007 -0.00002 -0.00006 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00005 0.00006 0.00000 0.00001 -0.00001 0.00001 0.00006 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00005 0.00000 0.00007 -0.00005 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00003 0.00003 -0.00002 0.00003 0.00003 -0.00004 0.00000 0.00001 0.00000 0.00008 -0.00006 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00002 0.00004 0.00007 0.00005 -0.00002 -0.00006 -0.00010 -0.00013 -0.00010 -0.00011 -0.00014 -0.00011 -0.00008 -0.00010 -0.00008 -0.00014 -0.00018 -0.00017 -0.00017 -0.00021 -0.00019 -0.00016 -0.00020 -0.00019 -0.00027 -0.00031 -0.00030 -0.00034 -0.00001 -0.00009 0.00002 -0.00006 0.00005 0.00005 0.00002 0.00002 -0.00003 -0.00004 0.00005 0.00003 0.00002 -0.00004 0.00002 -0.00003 -0.00001 0.00000 0.00001 0.00002 -0.00003 -0.00003 0.00003 0.00003 0.00002 0.00010 0.00015 -0.00007 -0.00004 -0.00003 -0.00003 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00005 -0.00003 0.00005 -0.00003 -0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00012 0.00006 -0.00011 -0.00002 0.00006 0.00000 0.00002 0.00010 -0.00002 0.00002 -0.00002 -0.00003 -0.00005 -0.00010 0.00000 -0.00004 0.00010 0.00001 0.00003 0.00007 0.00001 -0.00008 0.00001 -0.00002 0.00001 -0.00006 -0.00005 0.00011 0.00001 0.00000 -0.00001 -0.00006 0.00003 0.00002 0.00003 0.00000 -0.00003 -0.00001 0.00003 -0.00002 -0.00007 -0.00005 -0.00011 -0.00001 -0.00010 -0.00029 -0.00032 -0.00023 -0.00036 -0.00039 -0.00030 -0.00030 -0.00033 -0.00024 -0.00053 -0.00053 -0.00065 -0.00056 -0.00057 -0.00069 -0.00061 -0.00061 -0.00074 -0.00048 -0.00058 -0.00047 -0.00057 0.00000 0.00001 0.00000 0.00000 0.00003 0.00002 0.00003 0.00003 -0.00002 -0.00003 -0.00003 -0.00003 -0.00005 -0.00006 -0.00004 -0.00005 0.00001 0.00000 0.00002 0.00001 0.00002 0.00003 0.00003 0.00004 3.84671 3.81048 3.43283 2.78767 2.67718 2.36440 2.91144 2.88644 2.08008 2.08031 2.09269 2.08563 2.07916 2.81769 2.68689 2.69379 2.66414 2.65830 2.06572 2.66729 2.06661 2.67248 2.06790 2.06932 2.01281 1.90619 1.92820 1.81953 1.93125 1.93281 1.94276 1.95260 1.82668 1.90166 1.95010 1.89780 1.93421 1.96786 1.82219 1.84641 1.92231 1.96652 1.93227 2.15129 2.07553 2.05601 2.12550 1.92470 2.23294 2.13775 2.02842 2.11665 2.11737 2.05749 2.10829 2.09093 2.08447 2.10778 2.09008 2.09255 2.10055 2.09529 2.08442 2.10348 1.42110 -2.74739 -0.67780 0.04410 -3.08896 1.10029 -0.94136 -3.08174 -3.05666 1.18487 -0.95551 -0.89381 -2.93547 1.20734 -1.20362 3.05195 0.88501 2.96633 0.93871 -1.22822 0.80920 -1.21842 2.89783 -2.79012 0.36067 0.38103 -2.75137 0.06090 -3.11058 -3.10994 0.00177 3.10525 -0.02695 -0.00841 -3.14060 3.11976 -0.02021 0.00626 -3.13370 0.00695 -3.13237 3.13887 -0.00045 -0.00783 3.13531 3.13211 -0.00794 0.00132 3.14135 3.14063 -0.00253 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000007 0.002653 0.000608 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.777863e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 4 4 5 6 6 6 7 7 8 8 9 9 9 11 12 12 13 13 14 14 15 6 8 11 7 10 10 7 8 16 17 18 19 20 10 11 12 13 14 21 15 22 15 23 24 2.0356 2.0164 1.8165 1.4752 1.4167 1.2512 1.5407 1.5274 1.1007 1.1008 1.1074 1.1037 1.1002 1.4911 1.4219 1.4255 1.4098 1.4067 1.0931 1.4115 1.0936 1.4142 1.0943 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 1 1 1 7 7 8 4 4 4 6 6 17 2 2 2 6 6 19 10 10 11 4 4 5 3 3 9 9 9 14 11 11 15 12 12 15 13 13 14 4 6 6 6 6 6 6 7 7 7 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 15 15 15 10 7 8 16 8 16 16 6 17 18 17 18 18 6 19 20 19 20 20 11 12 12 5 9 9 9 13 13 14 21 21 15 22 22 15 23 23 14 24 24 115.3184 109.2132 110.4845 104.2526 110.6491 110.7424 111.311 111.87 104.662 108.9562 111.7336 108.7377 110.825 112.7561 104.4035 105.7943 110.1345 112.6729 110.7094 123.2558 118.9184 117.805 121.7815 110.2786 127.9378 122.4879 116.2227 121.2688 121.3157 117.8854 120.7967 119.805 119.4293 120.7656 119.7511 119.8948 120.354 120.0515 119.4268 120.5216 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 7 7 1 1 1 8 8 8 16 16 16 1 1 1 7 7 7 16 16 16 11 11 12 12 10 10 12 12 10 10 11 11 3 3 9 9 9 9 21 21 11 11 22 22 12 12 23 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 7 7 7 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 6 17 18 5 9 4 17 18 4 17 18 4 17 18 2 19 20 2 19 20 2 19 20 4 5 4 5 3 13 3 13 14 21 14 21 15 22 15 22 15 23 15 23 14 24 14 24 13 24 13 81.4268 -157.4114 -38.8292 2.527 -176.979 63.0586 -53.9177 -176.5579 -175.1135 67.9102 -54.73 -51.1946 -168.171 69.1889 -68.9321 174.8943 50.7449 169.9903 53.8167 -70.3327 46.3985 -69.7751 166.0755 -159.8347 20.6978 21.8582 -157.6093 3.4889 -178.2236 -178.1863 0.1012 177.9156 -1.5453 -0.484 -179.9449 178.7503 -1.1564 0.3605 -179.5462 0.401 -179.4684 179.8463 -0.0231 -0.4497 179.6395 179.4558 -0.4551 0.0742 179.9841 179.943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 347.3667999999999 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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 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 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 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AuxInfo=1/0/N:14,15,12,13,8,7,6,9,11,10,2,1,3,5,4/CRV:1.3,2.3,3.3,4.3,8.3,9.3,10.3,14.1/rA:24BrBrClOO1CCCC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s1;s4s6;s2s6;;s4s5s9;s3s9;s9;s11;s12;s13s14;s6;s7;s7;s8;s8;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.696376 0.000000 7.374833 8.434802 0.000000 3.286721 5.444493 4.576214 0.000000 4.745218 5.515492 3.025886 2.332337 0.000000 2.035581 2.963339 6.196458 2.498641 3.244006 0.000000 2.929409 4.352261 5.497712 1.475207 2.720508 1.540684 0.000000 2.941560 2.016364 7.296879 3.837612 4.271001 1.527426 2.523188 0.000000 5.042355 7.140259 2.845329 2.386363 2.466342 4.449943 3.746415 5.864124 0.000000 4.248338 5.879203 3.228951 1.416724 1.251198 3.191760 2.443537 4.496585 1.491085 0.000000 6.401482 8.209091 1.816495 3.711310 3.071517 5.675334 4.975131 7.017068 1.421860 2.563254 0.000000 4.780851 7.520645 4.144661 2.716873 3.675289 4.778555 4.168793 6.281630 1.425467 2.512153 2.438138 0.000000 7.325043 9.416186 2.747797 4.831037 4.464710 6.871440 6.199668 8.279148 2.467837 3.852161 1.409817 2.819114 0.000000 5.950945 8.814857 4.634508 4.112274 4.898664 6.144820 5.568948 7.659558 2.468865 3.816229 2.820438 1.406725 2.447747 0.000000 7.130957 9.684634 4.078925 4.990508 5.216217 7.069486 6.447181 8.558477 2.849431 4.339401 2.440895 2.439944 1.411461 1.414220 0.000000 2.541354 3.034652 5.626147 2.705218 2.755597 1.100733 2.187823 2.183278 4.108560 2.907120 5.198347 4.586300 6.396918 5.903596 6.694385 0.000000 3.046342 4.787369 6.334447 2.051879 3.733602 2.200372 1.100846 2.859065 4.422312 3.295601 5.699583 4.612141 6.836914 5.956168 6.945829 3.103692 0.000000 3.924907 4.547122 5.173226 2.112801 2.402415 2.167071 1.107398 2.709457 4.005751 2.569964 5.020357 4.736884 6.348574 6.124408 6.816268 2.572807 1.817963 0.000000 3.938138 2.528036 7.015983 4.078756 4.047948 2.170647 2.719196 1.103676 5.987282 4.525777 7.003599 6.624541 8.343051 8.022878 8.789704 2.591261 3.160688 2.435712 0.000000 3.051753 2.546361 8.105476 4.261035 5.101787 2.199812 2.889336 1.100248 6.488448 5.166125 7.721104 6.758242 8.947292 8.124504 9.123776 3.103729 2.794231 3.195677 1.813142 0.000000 3.886505 6.939811 5.007710 2.319651 3.891597 4.184221 3.654331 5.679517 2.164364 2.679463 3.421343 1.093133 3.912112 2.179091 3.437183 4.176983 3.942985 4.428859 6.160619 6.035262 0.000000 8.357815 10.261620 2.832039 5.808533 5.158896 7.802091 7.126272 9.164674 3.451025 4.728542 2.167646 3.912644 1.093613 3.443764 2.183436 7.269473 7.797243 7.168366 9.149855 9.876608 5.005573 0.000000 6.120569 9.266885 5.728618 4.730361 5.822022 6.642666 6.138024 8.156285 3.456284 4.681895 3.914707 2.170438 3.441230 1.094286 2.182103 6.488743 6.392956 6.820416 8.631961 8.525378 2.511822 4.352617 0.000000 8.062997 10.704790 4.917078 6.052904 6.294902 8.119630 7.516642 9.619606 3.944426 5.434364 3.429768 3.435981 2.170270 2.184514 1.095037 7.738520 7.977754 7.904748 9.874731 10.170159 4.349729 2.508929 2.523338 0.000000 0.5658403 0.1285436 0.1111576 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= 173 173 173 173 173 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 6105 NPrTT= 29714 LenC2= 5569 LenP2D= 18161. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 178 RedAO= T EigKep= 7.88D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 172 172 172 173 173 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -1022.68353932789 -1022.66069913012 0.022840197772 -1022.85133760218 -0.190638472064 -1022.85842367509 -0.007086072914 -1022.93333812153 -0.074914446443 -1022.93642173525 -0.003083613719 -1022.93677067286 -0.000348937603 -1022.93684968157 -0.000079008718 -1022.93685419926 -0.000004517683 -1022.93685428808 -0.000000088826 -1022.93685430878 -0.000000020696 -1022.93685430989 -0.000000001114 -1022.93685431022 -0.000000000325 -1022.93685431022 -0.000000000007 -1022.93685431024 -0.000000000016 -1022.93685431 15 1.002034203903e+03 -4.398570351904e+03 1.372253416287e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889712. IVT= 115786 IEndB= 115786 NGot= 939524096 MDV= 812501965 LenX= 812501965 LenY= 812469840 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -6.37392382e-01 -3.43304597e-01 -1.09622103e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 17 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.000197068 -0.015995112 0.002531217 0.011110783 -0.001164931 0.014789502 -0.008037834 0.048750818 0.009945928 -0.008646037 -0.014798677 -0.014984133 0.018219438 0.055957575 0.039589921 -0.003651405 0.016803868 0.007999368 0.000633441 -0.000467121 -0.009317974 0.003124018 0.004761146 -0.016939355 0.003114594 0.002831852 0.001321295 -0.011858263 -0.045956942 -0.029781845 -0.001430662 -0.025782623 -0.002627170 0.008114361 -0.007659453 -0.004067132 -0.007562794 0.001709536 0.001458498 0.001191895 -0.011149388 -0.002402828 -0.010083810 -0.005078566 0.000569140 0.006210167 -0.004067743 -0.010786238 0.006275403 0.003504665 0.004112638 0.003712655 -0.000346696 0.002219962 -0.002530878 -0.001622732 0.002477625 -0.003104886 0.000217693 0.003019718 -0.001124131 0.001674456 0.000658171 -0.001419566 0.001907383 0.000429670 -0.000013199 -0.003143728 -0.000459966 -0.002440358 -0.000885281 0.000243989 0.055957575 0.013982527 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1022.95241975004 -1022.95243486206 -0.000015112021 -1022.95243489988 -0.000000037822 -1022.95243492562 -0.000000025739 -1022.95243494737 -0.000000021751 -1022.95243494996 -0.000000002585 -1022.95243495009 -0.000000000134 -1022.95243495012 -0.000000000026 -1022.95243495011 0.000000000004 -1022.95243495 9 1.001243071899e+03 -4.347819711005e+03 1.347331977870e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889712. IVT= 115786 IEndB= 115786 NGot= 939524096 MDV= 812501965 LenX= 812501965 LenY= 812469840 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= 15931 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 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 -100.712434 -18.824742 -18.779844 -10.050166 -9.990688 -9.988180 -9.988099 -9.977770 -9.956104 -9.939503 -9.937496 -9.936293 -9.931874 -9.191413 -7.017504 -7.003682 -7.002472 -1.027389 -0.950795 -0.828522 -0.798307 -0.775940 -0.747261 -0.728993 -0.701627 -0.687368 -0.653337 -0.599549 -0.575769 -0.560929 -0.528763 -0.499507 -0.466594 -0.453835 -0.446200 -0.439208 -0.425881 -0.417122 -0.401731 -0.400611 -0.395437 -0.388354 -0.361418 -0.352224 -0.348319 -0.341079 -0.334376 -0.318168 -0.303513 -0.283689 -0.277885 -0.259241 -0.257092 -0.253592 -0.250937 -0.245202 -0.239598 -0.237637 -0.104997 -0.078570 -0.064431 -0.060750 -0.026503 -0.021417 0.020331 0.023876 0.037618 0.048836 0.056721 0.058316 0.068318 0.081260 0.096949 0.105899 0.109352 0.119322 0.123723 0.130074 0.136599 0.158664 0.165126 0.168410 0.180066 0.183548 0.187321 0.191400 0.219891 0.236366 0.242971 0.247610 0.255236 0.267886 0.275866 0.289645 0.305798 0.311357 0.317934 0.329736 0.334318 0.341603 0.345748 0.363707 0.364974 0.370674 0.373481 0.378353 0.383800 0.390190 0.394789 0.402824 0.407895 0.426549 0.437945 0.443620 0.447224 0.460171 0.464256 0.482684 0.493105 0.496953 0.497711 0.522840 0.531035 0.561837 0.582808 0.593355 0.602166 0.665061 0.669588 0.692156 0.714862 0.729446 0.739309 0.774229 0.821050 0.856260 0.861272 0.873644 0.893225 0.902102 0.935936 0.947742 0.955896 0.978940 1.021186 1.030703 1.043160 1.071427 1.112622 1.114259 1.151859 1.189126 1.204925 1.219818 1.254259 1.306166 1.445170 1.681193 1.729502 5.871711 5.901993 5.924193 6.527644 6.604328 8.834165 22.242134 22.419786 22.474193 22.535197 22.541084 22.559866 22.592234 22.638844 22.657899 22.749070 41.500846 41.535089 217.740262 137.016823 29.115524 29.116650 15.956154 15.955908 15.959856 15.957589 15.958143 15.953574 15.955926 15.954650 15.954180 15.955488 21.398169 20.478704 20.497265 20.498390 2.469598 2.803330 1.829922 1.099554 2.296182 0.773718 1.447616 1.142798 2.010681 1.532320 1.624206 1.465358 1.469328 1.648232 1.374381 1.084916 1.578878 1.300925 1.423300 1.419283 1.764064 1.416542 1.665273 1.419004 1.294159 1.243137 1.316664 1.457150 1.489836 1.303471 1.851685 1.704141 2.225382 2.268342 1.065580 1.080121 0.853229 0.777593 1.048728 2.100877 1.799039 1.861903 1.344109 1.475603 1.386088 2.619052 2.010371 0.596401 0.367352 0.718150 1.569047 0.451270 0.524435 0.488021 1.842936 1.105366 1.391136 1.169517 1.185643 1.478544 1.238961 1.797860 1.245449 1.362179 1.262015 1.386214 1.215051 1.433720 1.565236 1.532904 1.385570 1.587887 1.362661 1.538172 1.390270 1.711901 1.217700 1.402917 1.619059 1.407782 2.046653 1.531095 1.945822 1.585451 1.783050 1.630523 1.633230 1.858274 1.770943 1.744957 1.864558 1.952418 1.824007 1.808376 1.654198 1.794243 1.342181 1.770419 1.269518 1.522011 1.621134 1.587366 1.821832 1.896706 1.863350 2.323005 2.208857 2.564076 1.977877 2.934073 2.317125 2.780811 3.121444 2.565131 2.816902 2.705104 2.668772 2.799691 2.749293 2.687952 2.733124 2.875525 3.002582 2.969673 2.869959 3.037852 2.965557 3.063076 2.688716 3.033543 2.680991 2.668009 2.625470 3.248346 2.902236 2.935883 3.151106 2.868934 2.917320 2.965327 5.114093 5.280005 16.516071 16.577038 16.509021 3.117453 3.130305 34.876098 57.408432 57.401803 57.407032 57.398679 57.400889 57.401041 57.373079 57.392912 57.397669 57.381752 105.848224 105.840585 561.964427 1.001243071899D+03 PT1963.100S 2018-01-11T02:02:48.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Br Br Cl O O C C C C C C C C C C H H H H H H H H H 0.042312 0.056931 0.047159 -0.249859 -0.188159 -0.415572 -0.290126 -0.700907 0.352320 0.192200 -0.353697 -0.290717 -0.228547 -0.241251 -0.204865 0.351828 0.258251 0.246336 0.292649 0.303897 0.275677 0.260915 0.242573 0.240649 0.00000 -9.98818 -9.98810 -9.97777 -9.95610 -9.93950 -9.93750 -9.93629 -9.93187 -9.19141 -7.01750 -7.00368 -7.00247 -1.02739 -0.95080 -0.82852 -0.79831 -0.77594 -0.74726 -0.72899 -0.70163 -0.68737 -0.65334 -0.59955 -0.57577 -0.56093 -0.52876 -0.49951 -0.46659 -0.45384 -0.44620 -0.43921 -0.42588 -0.41712 -0.40173 -0.40061 -0.39544 -0.38835 -0.36142 -0.35222 -0.34832 -0.34108 -0.33438 -0.31817 -0.30351 -0.28369 -0.27788 -0.25924 -0.25709 -0.25359 -0.25094 -0.24520 -0.23960 -0.23764 -0.10500 -0.07857 -0.06443 -0.06075 -0.02650 -0.02142 0.02033 0.02388 0.03762 0.04884 0.05672 0.05832 0.06832 0.08126 0.09695 0.10590 0.10935 0.11932 0.12372 0.13007 0.13660 0.15866 0.16513 0.16841 0.18007 0.18355 0.18732 0.19140 0.21989 0.23637 0.24297 0.24761 0.25524 0.26789 0.27587 0.28965 0.30580 0.31136 0.31793 0.32974 0.33432 0.34160 0.34575 0.36371 0.36497 0.37067 0.37348 0.37835 0.38380 0.39019 0.39479 0.40282 0.40790 0.42655 0.43795 0.44362 0.44722 0.46017 0.46426 0.48268 0.49310 0.49695 0.49771 0.52284 0.53104 0.56184 0.58281 0.59335 0.60217 0.66506 0.66959 0.69216 0.71486 0.72945 0.73931 0.77423 0.82105 0.85626 0.86127 0.87364 0.89322 0.90210 0.93594 0.94774 0.95590 0.97894 1.02119 1.03070 1.04316 1.07143 1.11262 1.11426 1.15186 1.18913 1.20492 1.21982 1.25426 1.30617 1.44517 1.68119 1.72950 5.87171 5.90199 5.92419 6.52764 6.60433 8.83416 22.24213 22.41979 22.47419 22.53520 22.54108 22.55987 22.59223 22.63884 22.65790 22.74907 41.50085 41.53509 217.74026 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 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 -100.71243 -18.82474 -18.77984 -10.05017 -9.99069 -9.98818 -9.98810 -9.97777 -9.95610 -9.93950 -9.93750 -9.93629 -9.93187 -9.19141 -7.01750 -7.00368 -7.00247 -1.02739 -0.95080 -0.82852 -0.79831 -0.77594 -0.74726 -0.72899 -0.70163 -0.68737 -0.65334 -0.59955 -0.57577 -0.56093 -0.52876 -0.49951 -0.46659 -0.45384 -0.44620 -0.43921 -0.42588 -0.41712 -0.40173 -0.40061 -0.39544 -0.38835 -0.36142 -0.35222 -0.34832 -0.34108 -0.33438 -0.31817 -0.30351 -0.28369 -0.27788 -0.25924 -0.25709 -0.25359 -0.25094 -0.24520 -0.23960 -0.23764 -0.10500 -0.07857 -0.06443 -0.06075 -0.02650 -0.02142 0.02033 0.02388 0.03762 0.04884 0.05672 0.05832 0.06832 0.08126 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-0.08784 0.07531 -0.16541 -0.02575 -0.53206 0.70698 -0.23520 0.09098 -0.03678 -0.07771 -0.60231 -0.16769 0.58064 2.60169 -0.56722 -0.49946 -0.08878 0.07620 0.70030 0.68403 -0.09228 -0.38646 -0.39600 0.15790 -0.15554 -0.49196 -0.17265 -0.32985 -0.20549 -0.25217 -0.64347 -0.39804 -0.28018 0.21651 -0.57818 -0.44752 -0.19028 3.26426 1.36592 -0.39618 -0.83237 0.28812 0.08826 0.44380 -0.49937 -0.63254 0.14331 0.30793 0.42298 -0.22735 0.22279 -0.51484 -0.64168 0.25351 -0.22884 -0.31493 -0.77067 -1.03080 -0.19615 0.34673 -0.18931 -2.40826 -0.45215 -1.05137 1.15667 1.80233 -0.49778 1.95446 -1.14038 2.42978 0.08582 -0.05351 -0.00281 -0.05781 -0.03942 -0.03485 0.01645 -0.09888 -0.06138 0.00806 0.10290 -0.01184 0.00991 -0.07476 -0.00402 -0.04731 0.06922 -0.03012 -0.00574 -0.00147 -0.02267 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 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 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 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 1.21454 0.76736 1.36368 0.92178 1.36407 0.53962 0.17957 0.54855 0.03278 0.01959 0.03083 1.21481 0.77000 1.23717 1.36673 1.04283 0.45177 0.54120 0.27500 0.02318 0.02164 0.01942 0.74385 1.22400 0.97492 1.00968 1.09536 0.92062 1.80411 1.78184 1.80130 0.22683 0.22894 0.22774 0.94487 0.65724 0.90131 0.94859 0.56386 0.94720 1.13242 0.85925 0.95079 0.90873 0.99802 1.21129 1.20181 0.21183 0.39538 0.39561 1.13255 0.85911 0.97769 0.86197 1.25872 1.04420 1.06878 0.40371 0.25355 0.35745 1.17453 0.81404 0.73148 0.70417 0.88942 0.70527 0.94387 0.09576 0.10076 0.23146 1.17441 0.81414 0.74728 0.61177 0.70498 0.95498 0.92775 0.02224 0.17512 0.14514 1.17443 0.81416 0.72392 0.81721 0.84986 0.94915 0.79708 0.12638 0.23741 0.17253 1.17430 0.81389 0.75047 0.45609 0.87923 0.91100 0.82938 -0.12503 -0.21365 0.18746 1.17461 0.81383 0.80268 0.25124 0.87502 0.81620 0.75646 0.07772 0.11435 0.12677 1.17450 0.81383 0.74407 0.73075 0.94862 0.76691 0.81098 0.08486 -0.01707 0.22740 1.17441 0.81395 0.75803 0.57137 0.95261 0.90119 0.74700 0.11445 0.05695 0.21016 1.17439 0.81408 0.75544 0.51306 0.91672 0.91590 0.78301 0.08556 0.03377 0.22359 1.17440 0.81415 0.75511 0.52273 0.90283 0.93925 0.77038 -0.03235 0.16029 0.22551 1.17445 0.81414 0.76109 0.52449 0.93634 0.90795 0.74972 0.11562 0.01162 0.21198 0.50667 0.15198 0.51128 0.22240 0.50552 0.25065 0.50602 0.20200 0.50676 0.19167 0.50952 0.20797 0.51061 0.22683 0.51411 0.24348 0.51406 0.24435 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 Br Br Cl O O C C C C C C C C C C H H H H H H H H H 0.017639 0.036254 -0.002249 -0.265111 -0.217738 -0.390760 -0.277794 -0.662132 0.336848 0.191118 -0.284859 -0.300133 -0.215528 -0.232283 -0.207403 0.341347 0.266325 0.243837 0.291973 0.301570 0.282514 0.262559 0.242415 0.241591 0.00000 -8.42480619e-01 -4.55574348e-01 -1.02707617e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1414 -1.1580 -2.6106 3.5695 -105.2018 -114.8346 -115.1222 12.7122 -10.8460 -2.6000 6.5177 -3.1151 -3.4027 12.7122 -10.8460 -2.6000 -324.2027 -39.3434 -85.9392 -81.9291 -3.6448 -59.3167 -57.6457 -2.1239 -38.3270 -6.9983 -7316.6459 -1390.4414 -539.5940 287.7128 -506.8231 199.8078 -99.5276 -262.0741 -106.0697 -1441.5838 -1315.9003 -348.7970 -55.1573 -96.5952 42.7325 0 -1022.952435 3.916E-9 1.357E-5 4.8457658,-2.3159653,-2.5298005,9.4511963,-8.0637673,-1.9330481 C01 [X(C10H9Br2Cl1O2)] -0.8424806 -0.4555743 -1.0270762 @ 0.000009019 0.000004840 0.000000207 0.000001801 0.000010927 0.000004500 -0.000001681 0.000025168 0.000003784 -0.000000453 0.000023297 0.000011338 -0.000018667 -0.000022373 -0.000017636 -0.000001671 0.000014474 -0.000011748 -0.000019590 -0.000012738 0.000011067 -0.000004701 0.000011306 -0.000012863 0.000011157 0.000036949 0.000001269 0.000017409 0.000006939 0.000008951 -0.000008192 -0.000070414 -0.000009396 -0.000003911 -0.000022751 -0.000000298 -0.000005918 0.000016261 0.000008391 0.000008363 0.000000641 0.000005139 0.000003820 -0.000015967 0.000002477 0.000000195 0.000005016 -0.000001989 -0.000000748 0.000005806 -0.000003598 -0.000001993 0.000004252 -0.000005938 0.000000114 0.000007392 -0.000008040 0.000001653 0.000008763 0.000001154 0.000001738 -0.000002969 0.000003250 0.000002213 -0.000012868 0.000001725 0.000004413 -0.000007604 0.000003682 0.000005629 -0.000014345 0.000004572 347.3667999999999 AuxInfo=1/0/N:14,15,12,13,8,7,6,9,11,10,2,1,3,5,4/CRV:1.3,2.3,3.3,4.3,8.3,9.3,10.3,14.1/rA:24BrBrClOO1CCCC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s1;s4s6;s2s6;;s4s5s9;s3s9;s9;s11;s12;s13s14;s6;s7;s7;s8;s8;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000238832 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H9Br2ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 347.3667999999999 0 1 AuxInfo=1/0/N:14,15,12,13,8,7,6,9,11,10,2,1,3,5,4/CRV:1.3,2.3,3.3,4.3,8.3,9.3,10.3,14.1/rA:24BrBrClOO1CCCC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s1;s4s6;s2s6;;s4s5s9;s3s9;s9;s11;s12;s13s14;s6;s7;s7;s8;s8;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23098.inp" -scrdir="/scratch/" chk=000238832-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 000238832 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 79 79 35 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 34.9688527 15.9949146 15.9949146 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 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000314 0.000057 0.065371 0.027578 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.121365e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 976.2922339237 178 398 178 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 24 24 24 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 0 347.3667999999999 AuxInfo=1/0/N:14,15,12,13,8,7,6,9,11,10,2,1,3,5,4/CRV:1.3,2.3,3.3,4.3,8.3,9.3,10.3,14.1/rA:24BrBrClOO1CCCC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s1;s4s6;s2s6;;s4s5s9;s3s9;s9;s11;s12;s13s14;s6;s7;s7;s8;s8;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.696375 0.000000 7.374834 8.434801 0.000000 3.286721 5.444492 4.576214 0.000000 4.745219 5.515492 3.025886 2.332338 0.000000 2.035581 2.963339 6.196458 2.498641 3.244006 0.000000 2.929408 4.352260 5.497712 1.475206 2.720508 1.540683 0.000000 2.941559 2.016363 7.296880 3.837613 4.271002 1.527426 2.523189 0.000000 5.042356 7.140259 2.845329 2.386363 2.466343 4.449943 3.746415 5.864125 0.000000 4.248339 5.879203 3.228950 1.416724 1.251198 3.191761 2.443537 4.496586 1.491085 0.000000 6.401482 8.209090 1.816495 3.711310 3.071517 5.675334 4.975131 7.017068 1.421859 2.563253 0.000000 4.780852 7.520644 4.144661 2.716873 3.675290 4.778555 4.168793 6.281631 1.425468 2.512154 2.438138 0.000000 7.325043 9.416185 2.747797 4.831038 4.464710 6.871440 6.199667 8.279148 2.467837 3.852161 1.409817 2.819114 0.000000 5.950945 8.814856 4.634507 4.112273 4.898664 6.144819 5.568947 7.659558 2.468865 3.816228 2.820438 1.406725 2.447747 0.000000 7.130958 9.684634 4.078925 4.990508 5.216217 7.069486 6.447180 8.558477 2.849430 4.339400 2.440895 2.439944 1.411462 1.414220 0.000000 2.541355 3.034651 5.626147 2.705219 2.755597 1.100734 2.187823 2.183278 4.108561 2.907120 5.198347 4.586300 6.396918 5.903596 6.694385 0.000000 3.046341 4.787368 6.334447 2.051879 3.733603 2.200372 1.100846 2.859066 4.422312 3.295602 5.699583 4.612141 6.836915 5.956168 6.945829 3.103693 0.000000 3.924907 4.547122 5.173226 2.112801 2.402415 2.167070 1.107398 2.709458 4.005751 2.569964 5.020357 4.736885 6.348574 6.124407 6.816268 2.572807 1.817964 0.000000 3.938137 2.528035 7.015983 4.078756 4.047947 2.170647 2.719197 1.103676 5.987282 4.525777 7.003599 6.624541 8.343051 8.022878 8.789704 2.591261 3.160689 2.435712 0.000000 3.051752 2.546360 8.105477 4.261035 5.101787 2.199812 2.889336 1.100248 6.488449 5.166125 7.721104 6.758242 8.947292 8.124504 9.123776 3.103729 2.794231 3.195677 1.813142 0.000000 3.886505 6.939810 5.007710 2.319651 3.891597 4.184221 3.654330 5.679518 2.164364 2.679463 3.421343 1.093133 3.912112 2.179090 3.437182 4.176983 3.942984 4.428858 6.160618 6.035261 0.000000 8.357815 10.261619 2.832038 5.808532 5.158896 7.802091 7.126271 9.164674 3.451025 4.728541 2.167646 3.912644 1.093612 3.443764 2.183436 7.269473 7.797242 7.168365 9.149854 9.876607 5.005573 0.000000 6.120569 9.266884 5.728618 4.730361 5.822022 6.642666 6.138024 8.156285 3.456284 4.681895 3.914707 2.170437 3.441229 1.094286 2.182102 6.488744 6.392956 6.820415 8.631961 8.525378 2.511822 4.352616 0.000000 8.062997 10.704788 4.917077 6.052904 6.294902 8.119629 7.516641 9.619606 3.944425 5.434364 3.429767 3.435981 2.170270 2.184515 1.095037 7.738520 7.977753 7.904747 9.874730 10.170158 4.349729 2.508929 2.523338 0.000000 C10H9Br2ClO2 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 0 347.3667999999999 AuxInfo=1/0/N:14,15,12,13,8,7,6,9,11,10,2,1,3,5,4/CRV:1.3,2.3,3.3,4.3,8.3,9.3,10.3,14.1/rA:24BrBrClOO1CCCC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s1;s4s6;s2s6;;s4s5s9;s3s9;s9;s11;s12;s13s14;s6;s7;s7;s8;s8;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.5658405 0.1285436 0.1111576 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= 6105 NPrTT= 29714 LenC2= 5569 LenP2D= 18161. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 178 RedAO= T EigKep= 7.88D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 173 173 173 173 173 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -1022.71105682611 -1022.63443167134 0.076625154768 -1022.83727166726 -0.202839995917 -1022.85511810625 -0.017846438988 -1022.94794254703 -0.092824440781 -1022.95157677208 -0.003634225057 -1022.95231966752 -0.000742895436 -1022.95244295244 -0.000123284917 -1022.95245148962 -0.000008537181 -1022.95245160599 -0.000000116369 -1022.95245164859 -0.000000042605 -1022.95245165037 -0.000000001780 -1022.95245165089 -0.000000000523 -1022.95245165094 -0.000000000041 -1022.95245165094 0.000000000000 -1022.95245165 15 1.001242973628e+03 -4.347819107728e+03 1.347331448525e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890000. IVT= 116074 IEndB= 116074 NGot= 939524096 MDV= 812501677 LenX= 812501677 LenY= 812469552 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523674 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129781342. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 9.28D-15 1.33D-09 XBig12= 3.61D+02 6.24D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 9.28D-15 1.33D-09 XBig12= 1.46D+02 1.99D+00. 72 vectors produced by pass 2 Test12= 9.28D-15 1.33D-09 XBig12= 1.38D+00 2.45D-01. 72 vectors produced by pass 3 Test12= 9.28D-15 1.33D-09 XBig12= 1.11D-03 2.95D-03. 62 vectors produced by pass 4 Test12= 9.28D-15 1.33D-09 XBig12= 2.39D-07 5.12D-05. 9 vectors produced by pass 5 Test12= 9.28D-15 1.33D-09 XBig12= 2.52D-11 5.43D-07. 3 vectors produced by pass 6 Test12= 9.28D-15 1.33D-09 XBig12= 3.04D-15 7.51D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 362 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.715 -9.065 172.420 8.925 -8.062 94.604 290.684 -11.444 367.424 19.468 -13.429 160.838 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1199.200S 2018-01-11T02:07:59.000+01:00 -100.71244 -18.82475 -18.77985 -10.05017 -9.99069 -9.98819 -9.98811 -9.97777 -9.95610 -9.93950 -9.93750 -9.93629 -9.93187 -9.19142 -7.01751 -7.00369 -7.00248 -1.02739 -0.95080 -0.82852 -0.79832 -0.77594 -0.74727 -0.72900 -0.70164 -0.68737 -0.65334 -0.59955 -0.57577 -0.56093 -0.52877 -0.49951 -0.46660 -0.45384 -0.44621 -0.43921 -0.42588 -0.41712 -0.40173 -0.40062 -0.39544 -0.38836 -0.36142 -0.35223 -0.34832 -0.34108 -0.33438 -0.31817 -0.30351 -0.28369 -0.27789 -0.25925 -0.25711 -0.25361 -0.25095 -0.24522 -0.23961 -0.23764 -0.10500 -0.07858 -0.06443 -0.06076 -0.02651 -0.02142 0.02031 0.02386 0.03761 0.04883 0.05671 0.05831 0.06830 0.08126 0.09694 0.10590 0.10934 0.11932 0.12372 0.13007 0.13659 0.15866 0.16512 0.16840 0.18005 0.18354 0.18732 0.19140 0.21987 0.23636 0.24297 0.24758 0.25525 0.26786 0.27586 0.28963 0.30579 0.31136 0.31792 0.32973 0.33433 0.34160 0.34576 0.36371 0.36495 0.37066 0.37347 0.37837 0.38381 0.39017 0.39480 0.40281 0.40787 0.42656 0.43790 0.44361 0.44723 0.46015 0.46420 0.48267 0.49303 0.49691 0.49770 0.52278 0.53100 0.56183 0.58280 0.59335 0.60216 0.66507 0.66958 0.69214 0.71486 0.72944 0.73930 0.77421 0.82102 0.85626 0.86127 0.87362 0.89321 0.90208 0.93594 0.94770 0.95589 0.97892 1.02120 1.03069 1.04317 1.07142 1.11261 1.11425 1.15186 1.18911 1.20489 1.21985 1.25422 1.30616 1.44517 1.68119 1.72945 5.87172 5.90198 5.92421 6.52766 6.60435 8.83415 22.24213 22.41978 22.47419 22.53519 22.54108 22.55987 22.59222 22.63884 22.65790 22.74907 41.50084 41.53508 217.74025 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 Br Br Cl O O C C C C C C C C C C H H H H H H H H H 0.017475 0.036303 -0.002319 -0.265095 -0.217715 -0.390670 -0.277857 -0.662138 0.336951 0.191074 -0.284793 -0.300178 -0.215490 -0.232368 -0.207388 0.341368 0.266343 0.243854 0.291981 0.301576 0.282503 0.262549 0.242447 0.241586 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 Br Br Cl O O C C C C C C C C C C 0.017475 0.036303 -0.002319 -0.265095 -0.217715 -0.049303 0.232340 -0.068580 0.336951 0.191074 -0.284793 -0.017675 0.047059 0.010080 0.034199 0.00000 -9.03611451e-01 7.44216323e-01 7.75298952e-01 1.92714818e+02 -9.06547152e+00 1.72419892e+02 8.92510440e+00 -8.06182762e+00 9.46043457e+01 -8.2482 -4.5215 -0.2985 -0.0017 -0.0014 -0.0012 12.6771 21.9375 27.9302 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 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 12.3162 21.8152 27.9242 45.5378 70.6501 102.8798 120.3012 142.9701 179.3886 195.3819 234.4248 275.7129 300.2373 343.3247 361.5993 400.7043 431.0709 467.4636 494.6115 510.5915 522.3657 632.4895 645.0189 674.5079 695.4685 745.7577 759.9842 781.1912 856.0849 881.2362 937.6173 969.1252 969.3772 999.7391 1009.1968 1033.8589 1040.9531 1062.2343 1065.9321 1127.8171 1133.4676 1177.2211 1211.9950 1225.7844 1234.6758 1267.8596 1290.6865 1308.9435 1371.3398 1376.3018 1418.6821 1422.9413 1435.4708 1459.7214 1569.1422 1600.4503 1636.9449 3005.7630 3038.1523 3094.6770 3112.2245 3130.9448 3144.0014 3161.3108 3175.5495 3184.9251 9.8336 17.6074 9.2706 14.0616 9.1196 5.8900 10.0139 4.0051 7.3089 6.7701 7.3535 4.6311 4.1052 10.0214 4.0503 4.1075 4.5103 4.7125 4.4816 3.8536 4.3115 6.2650 5.9573 5.0608 6.2971 2.4737 5.1314 1.7128 1.5152 1.3903 6.9306 1.3858 1.8616 1.3522 5.6061 4.1708 3.4307 3.4925 2.5779 1.1851 1.6067 1.0620 1.2954 3.0842 1.1613 1.4251 1.1445 1.2150 1.6465 3.6248 2.0779 1.1033 1.0943 2.4310 6.3307 6.7792 11.0453 1.0622 1.0580 1.0895 1.1003 1.1059 1.0868 1.0916 1.0957 1.0987 0.0009 0.0049 0.0043 0.0172 0.0268 0.0367 0.0854 0.0482 0.1386 0.1523 0.2381 0.2074 0.2180 0.6960 0.3120 0.3886 0.4938 0.6067 0.6460 0.5919 0.6932 1.4766 1.4603 1.3566 1.7945 0.8106 1.7462 0.6158 0.6543 0.6361 3.5898 0.7668 1.0307 0.7963 3.3640 2.6266 2.1903 2.3218 1.7257 0.8882 1.2162 0.8671 1.1211 2.7304 1.0430 1.3497 1.1233 1.2265 1.8243 4.0454 2.4641 1.3162 1.3285 3.0520 9.1839 10.2309 17.4380 5.6542 5.7537 6.1475 6.2790 6.3872 6.3295 6.4275 6.5099 6.5662 1.1492 0.4122 0.9075 1.3091 1.1730 0.8025 1.1772 2.1956 0.1668 1.9985 0.3996 3.2601 8.4598 0.6544 17.9001 15.7594 5.5005 4.9351 7.6966 8.4551 11.6286 5.2470 28.7407 18.4312 8.8420 45.4751 30.3591 37.3632 15.8026 0.1968 1.3465 1.9188 32.0041 0.7779 245.0007 21.0230 22.7115 126.1874 9.0603 9.7807 17.1532 4.1723 78.6443 209.9858 13.6405 14.6478 26.5361 29.8843 2.8639 9.6214 22.1062 2.8579 33.7679 41.5901 16.6591 32.5398 178.2432 20.5055 14.1765 1.1288 2.7528 4.0260 2.9223 8.5434 4.4949 9.1505 35 35 17 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.02 -0.01 0.12 0.03 0.09 -0.06 -0.16 0.03 0.25 0.00 -0.12 -0.02 -0.05 -0.10 -0.05 0.01 -0.05 -0.02 0.00 -0.14 -0.03 0.01 -0.05 -0.06 0.02 -0.04 -0.07 -0.01 -0.09 -0.04 -0.03 0.01 0.03 0.13 -0.05 -0.22 0.01 0.05 -0.02 0.18 -0.01 -0.28 0.12 0.04 -0.18 0.02 0.01 -0.05 -0.02 -0.20 0.02 0.00 -0.17 -0.11 0.03 -0.09 -0.14 0.00 -0.10 -0.01 0.18 -0.09 -0.30 -0.04 0.09 0.06 0.26 -0.01 -0.40 0.15 0.08 -0.22 0.18 0.14 0.17 -0.21 -0.12 -0.14 0.12 -0.08 0.04 -0.02 0.13 0.02 0.06 0.05 0.15 -0.02 0.14 0.05 -0.01 0.18 0.06 -0.08 -0.04 -0.05 0.00 -0.01 -0.02 0.02 0.06 0.06 0.05 -0.08 -0.04 -0.06 -0.02 -0.09 0.04 -0.16 -0.13 -0.07 -0.09 -0.18 -0.02 -0.16 -0.20 -0.09 0.25 0.03 -0.03 0.22 0.03 0.00 0.19 0.11 -0.19 -0.03 -0.09 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