Gaussian 09 GINC-KIMIK2132 CBGUSER 000052708 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 391.81779999999986 0 1 AuxInfo=1/0/N:15,12,11,9,10,7,8,13,6,14,1,2,3,5,4/E:(4,5)(6,7)(11,12,13)/CRV:1.2,2.2/rA:28BrBrBrOOCCCCCCC2CCC2HHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8;s9s10;s6;s4s5;s1s2s3s13;s12;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s15;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22945.inp" -scrdir="/scratch/" chk=000052708.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000052708 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 79 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 78.9183361 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 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 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 1 2 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 15 14 14 14 6 13 13 28 7 8 12 9 16 17 10 18 19 11 20 21 11 22 23 24 25 15 14 26 27 1.9749 1.967 1.9748 1.4296 1.4308 1.4296 0.9722 1.5366 1.5373 1.4733 1.5299 1.0983 1.098 1.5296 1.0934 1.1007 1.5252 1.0959 1.0969 1.5254 1.0955 1.0962 1.0958 1.097 1.2004 1.5399 1.0927 1.065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 13 4 4 4 7 7 8 6 6 6 9 9 16 6 6 6 10 10 18 7 7 7 11 11 20 8 8 8 11 11 22 9 9 9 10 10 24 4 4 4 5 5 14 1 1 1 2 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 13 28 7 8 12 8 12 12 9 16 17 16 17 17 10 18 19 18 19 19 11 20 21 20 21 21 11 22 23 22 23 23 10 24 25 24 25 25 5 14 26 14 26 26 2 3 13 3 13 13 112.3321 107.7735 107.8865 109.0966 108.7047 110.8075 109.9729 110.3083 112.3389 110.1924 110.1703 108.8876 108.2138 106.8633 112.2633 114.6617 108.1898 110.0029 107.2798 103.8285 111.6406 109.5291 109.6964 109.6027 109.483 106.7661 111.5913 110.0209 109.3816 109.7221 109.2783 106.7208 111.6324 109.6688 109.4025 109.6561 109.4431 106.9214 111.0747 109.6934 110.686 111.0614 107.7786 106.434 110.0642 108.7587 108.9127 109.9803 110.2031 108.8874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A51 A52 A53 A54 6 12 6 12 12 15 12 15 15 27 15 27 2 28 2 28 -1 -1 -2 -2 180.0029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9453 179.9831 179.9999 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 D64 D65 D66 D67 D68 D69 D70 D71 D72 13 13 13 6 6 6 28 28 28 4 4 4 8 8 8 12 12 12 4 4 4 7 7 7 12 12 12 6 6 6 16 16 16 17 17 17 6 6 6 18 18 18 19 19 19 7 7 7 20 20 20 21 21 21 8 8 8 22 22 22 23 23 23 4 4 4 5 5 5 26 26 26 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 6 6 6 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 7 8 12 5 14 26 4 14 26 9 16 17 9 16 17 9 16 17 10 18 19 10 18 19 10 18 19 11 20 21 11 20 21 11 20 21 11 22 23 11 22 23 11 22 23 10 24 25 10 24 25 10 24 25 9 24 25 9 24 25 9 24 25 1 2 3 1 2 3 1 2 3 -179.2236 60.3293 -60.0009 57.2354 -179.6043 -62.4531 90.6261 -31.7446 -147.9665 -66.216 172.1813 54.5112 53.1512 -68.4514 173.8784 175.3703 53.7677 -63.9025 65.3597 -61.1302 -176.4523 -53.2775 -179.7675 64.9105 -175.3006 58.2094 -57.1127 -54.1811 -175.7613 67.3624 68.1634 -53.4168 -170.2931 -176.029 62.3908 -54.4855 54.4318 -67.6056 175.4711 -176.6035 61.3591 -55.5642 -64.2931 173.6695 56.7462 54.5347 176.2726 -66.7527 176.0722 -62.1898 54.7848 -67.1322 54.6058 171.5804 -54.6753 -176.4206 66.5886 67.5341 -54.2112 -171.202 -175.7748 62.4799 -54.5109 56.8351 -63.996 175.2923 -179.9968 59.1721 -61.5396 -62.9498 176.2191 55.5074 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 168 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= 6441 NPrTT= 30937 LenC2= 6255 LenP2D= 21296. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 179 RedAO= T EigKep= 1.40D-03 NBF= 179 NBsUse= 179 1.00D-06 EigRej= -1.00D+00 NBFU= 179 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00500 0.00537 0.00603 0.00680 0.00690 0.01311 0.01621 0.01908 0.02300 0.02928 0.03673 0.03823 0.03936 0.04189 0.04757 0.04813 0.04987 0.05239 0.05491 0.05696 0.05940 0.06161 0.06352 0.07152 0.07768 0.07809 0.08042 0.08150 0.08197 0.08300 0.08370 0.08453 0.08753 0.08832 0.09154 0.09838 0.10713 0.11993 0.12160 0.13408 0.14449 0.15044 0.15641 0.16678 0.16710 0.18208 0.20417 0.21266 0.22087 0.24971 0.26137 0.26951 0.27491 0.27868 0.28218 0.28939 0.29469 0.29990 0.30348 0.32904 0.33616 0.33874 0.33917 0.34031 0.34062 0.34126 0.34145 0.34194 0.34277 0.34564 0.34595 0.35680 0.37862 0.39826 0.41142 0.52752 0.62425 1.03458 RFO step: Lambda=-1.57863243D-07. 1 2 0.00053087 0.00000018 0.00000014 0.00000003 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 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 A52 A53 A54 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 D64 D65 D66 D67 D68 D69 D70 D71 D72 3.80535 3.81104 3.80507 2.87092 2.72302 2.71699 1.87982 2.93726 2.93583 2.79515 2.91776 2.09268 2.08727 2.92186 2.08916 2.09283 2.92159 2.09128 2.09085 2.92251 2.09428 2.09121 2.09056 2.09783 2.32904 2.97105 2.08973 2.03060 2.05157 1.90728 1.79482 1.95530 1.90035 1.94556 1.91807 1.94395 1.95918 1.87724 1.88634 1.92646 1.93595 1.87560 1.96633 1.91608 1.86219 1.95260 1.90872 1.85215 1.94629 1.90397 1.90151 1.92774 1.91018 1.87249 1.94432 1.92452 1.90220 1.89623 1.93024 1.86475 1.93203 1.92191 1.91231 1.91941 1.90954 1.86749 1.98664 1.84393 1.97877 1.95870 1.82427 1.87106 1.91743 1.89725 1.92014 1.90992 1.92579 1.89288 3.16697 3.13669 3.19320 3.12443 2.85376 0.76259 -1.39540 1.00796 -3.11833 -1.07437 0.80996 -1.28327 2.97807 -1.19602 2.96473 0.94456 0.90187 -1.22056 3.04245 3.06583 0.94340 -1.07678 1.10354 -1.08510 -3.08488 -0.89706 -3.08571 1.19770 -3.04632 1.04822 -0.95156 -0.95681 -3.09076 1.15345 1.13723 -0.99672 -3.03569 -3.06909 1.08015 -0.95882 0.94273 -1.16416 3.07733 3.11140 1.00452 -1.03718 -1.12498 3.05132 1.00962 0.98895 3.11515 -1.11853 3.10916 -1.04783 1.00168 -1.11625 1.00995 3.05946 -0.97901 -3.10667 1.13011 1.14439 -0.98327 -3.02967 -3.09736 1.05816 -0.98824 1.03144 -1.08698 3.10445 -3.07730 1.08747 -1.00429 -1.08394 3.08083 0.98907 0.00007 -0.00005 -0.00001 -0.00005 -0.00008 0.00010 0.00000 0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00003 0.00003 -0.00001 0.00001 0.00000 -0.00003 0.00000 -0.00004 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00006 0.00001 -0.00002 0.00004 0.00001 -0.00004 0.00002 -0.00001 -0.00003 0.00003 -0.00002 0.00000 0.00001 0.00001 -0.00004 0.00000 0.00002 0.00003 0.00001 -0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00004 0.00002 -0.00001 -0.00003 -0.00001 -0.00002 -0.00004 0.00002 0.00000 0.00002 0.00003 0.00003 -0.00023 0.00005 -0.00007 -0.00001 0.00004 0.00001 -0.00020 -0.00019 -0.00016 0.00012 0.00008 0.00011 0.00012 0.00012 0.00010 0.00013 0.00013 0.00011 0.00011 0.00011 0.00009 -0.00023 -0.00023 -0.00023 -0.00019 -0.00020 -0.00019 -0.00019 -0.00020 -0.00019 0.00001 0.00001 0.00001 0.00002 0.00003 0.00003 0.00004 0.00005 0.00005 0.00011 0.00012 0.00009 0.00010 0.00011 0.00008 0.00010 0.00012 0.00009 -0.00007 -0.00006 -0.00007 -0.00009 -0.00008 -0.00009 -0.00008 -0.00007 -0.00008 0.00003 0.00002 0.00003 0.00001 0.00000 0.00001 0.00005 0.00004 0.00005 0.00014 0.00014 0.00011 0.00015 0.00015 0.00012 0.00010 0.00010 0.00007 0.00063 -0.00042 -0.00006 -0.00028 -0.00028 0.00032 -0.00003 0.00009 0.00012 -0.00004 0.00005 -0.00005 -0.00001 0.00005 0.00002 -0.00002 -0.00007 -0.00002 -0.00005 0.00000 -0.00008 -0.00007 0.00000 -0.00003 0.00000 -0.00007 0.00004 -0.00004 0.00013 0.00006 0.00016 -0.00033 0.00040 0.00005 -0.00020 -0.00005 -0.00003 0.00003 0.00005 -0.00004 -0.00005 0.00004 -0.00007 0.00001 0.00001 0.00004 -0.00001 0.00002 0.00005 -0.00008 0.00010 -0.00018 0.00005 0.00007 -0.00004 -0.00006 0.00011 -0.00001 -0.00008 0.00009 0.00006 -0.00016 0.00004 0.00006 -0.00001 0.00001 0.00018 0.00019 -0.00007 -0.00014 -0.00010 -0.00009 0.00009 -0.00017 -0.00045 0.00031 0.00029 -0.00009 -0.00062 0.00009 -0.00044 0.00050 -0.00041 -0.00040 -0.00040 -0.00015 -0.00007 -0.00010 0.00100 0.00072 0.00095 0.00018 0.00024 0.00014 -0.00009 -0.00004 -0.00013 -0.00027 -0.00022 -0.00031 -0.00003 -0.00003 -0.00007 -0.00005 -0.00005 -0.00009 0.00022 0.00021 0.00017 0.00016 0.00041 0.00031 0.00015 0.00040 0.00030 0.00014 0.00040 0.00030 0.00008 0.00017 0.00003 0.00007 0.00016 0.00002 0.00011 0.00020 0.00006 -0.00002 -0.00002 -0.00008 -0.00022 -0.00021 -0.00027 -0.00021 -0.00021 -0.00027 -0.00009 0.00003 0.00000 -0.00019 -0.00008 -0.00011 -0.00014 -0.00002 -0.00005 0.00027 0.00026 -0.00024 0.00054 0.00053 0.00003 0.00030 0.00029 -0.00022 0.00063 -0.00046 -0.00007 -0.00028 -0.00029 0.00033 -0.00003 0.00009 0.00012 -0.00005 0.00005 -0.00005 -0.00001 0.00003 0.00002 -0.00003 -0.00006 -0.00002 -0.00005 0.00000 -0.00009 -0.00007 0.00000 -0.00004 0.00000 -0.00005 0.00003 -0.00003 0.00019 0.00006 0.00013 -0.00029 0.00041 0.00001 -0.00018 -0.00006 -0.00006 0.00006 0.00003 -0.00005 -0.00003 0.00006 -0.00011 0.00001 0.00003 0.00006 0.00000 0.00001 0.00006 -0.00010 0.00010 -0.00019 0.00004 0.00008 -0.00007 -0.00006 0.00011 -0.00001 -0.00008 0.00012 0.00009 -0.00016 0.00004 0.00005 -0.00002 0.00000 0.00017 0.00023 -0.00005 -0.00014 -0.00013 -0.00010 0.00007 -0.00021 -0.00043 0.00031 0.00031 -0.00006 -0.00059 -0.00014 -0.00039 0.00043 -0.00042 -0.00036 -0.00039 -0.00035 -0.00026 -0.00026 0.00111 0.00080 0.00106 0.00031 0.00036 0.00025 0.00004 0.00009 -0.00002 -0.00016 -0.00011 -0.00022 -0.00026 -0.00027 -0.00030 -0.00024 -0.00025 -0.00029 0.00003 0.00002 -0.00001 0.00016 0.00042 0.00032 0.00017 0.00043 0.00033 0.00019 0.00045 0.00035 0.00019 0.00029 0.00012 0.00017 0.00027 0.00010 0.00021 0.00032 0.00014 -0.00010 -0.00008 -0.00015 -0.00031 -0.00029 -0.00036 -0.00029 -0.00028 -0.00035 -0.00006 0.00005 0.00003 -0.00019 -0.00008 -0.00010 -0.00009 0.00002 -0.00001 0.00041 0.00040 -0.00013 0.00069 0.00068 0.00015 0.00040 0.00039 -0.00014 3.80598 3.81058 3.80500 2.87064 2.72272 2.71732 1.87979 2.93735 2.93595 2.79510 2.91780 2.09263 2.08725 2.92189 2.08918 2.09280 2.92153 2.09125 2.09080 2.92251 2.09419 2.09114 2.09056 2.09780 2.32904 2.97100 2.08975 2.03057 2.05176 1.90734 1.79495 1.95500 1.90076 1.94556 1.91789 1.94389 1.95912 1.87730 1.88637 1.92641 1.93592 1.87565 1.96622 1.91609 1.86223 1.95267 1.90872 1.85216 1.94635 1.90387 1.90162 1.92755 1.91022 1.87257 1.94425 1.92446 1.90231 1.89622 1.93016 1.86487 1.93212 1.92175 1.91234 1.91947 1.90951 1.86750 1.98681 1.84416 1.97872 1.95856 1.82414 1.87096 1.91750 1.89704 1.91971 1.91023 1.92611 1.89282 3.16638 3.13655 3.19282 3.12486 2.85333 0.76223 -1.39579 1.00761 -3.11859 -1.07463 0.81108 -1.28247 2.97913 -1.19571 2.96509 0.94480 0.90191 -1.22047 3.04243 3.06567 0.94329 -1.07700 1.10329 -1.08537 -3.08518 -0.89730 -3.08596 1.19741 -3.04629 1.04823 -0.95158 -0.95665 -3.09034 1.15377 1.13740 -0.99629 -3.03536 -3.06890 1.08060 -0.95847 0.94292 -1.16387 3.07745 3.11157 1.00479 -1.03708 -1.12477 3.05163 1.00976 0.98885 3.11506 -1.11868 3.10885 -1.04812 1.00132 -1.11654 1.00967 3.05911 -0.97907 -3.10662 1.13014 1.14420 -0.98335 -3.02978 -3.09745 1.05818 -0.98825 1.03185 -1.08658 3.10432 -3.07661 1.08815 -1.00415 -1.08354 3.08122 0.98892 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000105 0.000020 0.002087 0.000531 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.362450e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 15 14 14 14 6 13 13 28 7 8 12 9 16 17 10 18 19 11 20 21 11 22 23 24 25 15 14 26 27 2.0137 2.0167 2.0136 1.5192 1.441 1.4378 0.9948 1.5543 1.5536 1.4791 1.544 1.1074 1.1045 1.5462 1.1055 1.1075 1.546 1.1067 1.1064 1.5465 1.1082 1.1066 1.1063 1.1101 1.2325 1.5722 1.1058 1.0745 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 13 4 4 4 7 7 8 6 6 6 9 9 16 6 6 6 10 10 18 7 7 7 11 11 20 8 8 8 11 11 22 9 9 9 10 10 24 4 4 4 5 5 14 1 1 1 2 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 13 28 7 8 12 8 12 12 9 16 17 16 17 17 10 18 19 18 19 19 11 20 21 20 21 21 11 22 23 22 23 23 10 24 25 24 25 25 5 14 26 14 26 26 2 3 13 3 13 13 117.5463 109.279 102.8357 112.0303 108.8819 111.4722 109.8973 111.3801 112.2527 107.5579 108.0795 110.3781 110.922 107.4638 112.6624 109.7832 106.6958 111.876 109.3617 106.1206 111.5143 109.0895 108.9488 110.4511 109.4452 107.2857 111.4015 110.2669 108.9883 108.6458 110.5944 106.8421 110.6974 110.1174 109.5671 109.9743 109.4084 106.9996 113.8261 105.6496 113.3754 112.2254 104.5229 107.2038 109.8607 108.7044 110.0158 109.4303 110.3398 108.454 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A51 A52 A53 6 12 6 12 15 12 15 27 15 2 28 2 -1 -1 -2 181.4539 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.719 182.9571 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 D64 D65 D66 D67 D68 D69 D70 D71 13 13 13 6 6 6 28 28 28 4 4 4 8 8 8 12 12 12 4 4 4 7 7 7 12 12 12 6 6 6 16 16 16 17 17 17 6 6 6 18 18 18 19 19 19 7 7 7 20 20 20 21 21 21 8 8 8 22 22 22 23 23 23 4 4 4 5 5 5 26 26 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 6 6 6 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 7 8 12 5 14 26 4 14 26 9 16 17 9 16 17 9 16 17 10 18 19 10 18 19 10 18 19 11 20 21 11 20 21 11 20 21 11 22 23 11 22 23 11 22 23 10 24 25 10 24 25 10 24 25 9 24 25 9 24 25 9 24 25 1 2 3 1 2 3 1 2 163.5082 43.6933 -79.9507 57.7518 -178.667 -61.5567 46.4074 -73.526 170.6311 -68.5269 169.8667 54.1191 51.6736 -69.9328 174.3196 175.659 54.0526 -61.695 63.2284 -62.1719 -176.7508 -51.3977 -176.7979 68.6231 -174.5414 60.0584 -54.5205 -54.8214 -177.0876 66.0878 65.1584 -57.1078 -173.9324 -175.8458 61.888 -54.9366 54.0145 -66.7013 176.318 178.2702 57.5545 -59.4263 -64.4566 174.8277 57.8469 56.6625 178.4847 -64.0871 178.1416 -60.0363 57.392 -63.9563 57.8659 175.2941 -56.0931 -177.9992 64.7507 65.5687 -56.3375 -173.5875 -177.4657 60.6281 -56.622 59.0972 -62.2792 177.8717 -176.3162 62.3075 -57.5417 -62.1052 176.5184 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 391.81779999999986 AuxInfo=1/0/N:15,12,11,9,10,7,8,13,6,14,1,2,3,5,4/E:(4,5)(6,7)(11,12,13)/CRV:1.2,2.2/rA:28BrBrBrOOCCCCCCC2CCC2HHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8;s9s10;s6;s4s5;s1s2s3s13;s12;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s15;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.230277 0.000000 3.210653 3.228543 0.000000 3.104612 3.215446 4.171970 0.000000 4.184697 3.183152 3.185425 2.358397 0.000000 4.393161 4.494345 5.241145 1.429581 2.794511 0.000000 5.117695 5.255406 6.546151 2.398766 4.195887 1.536571 0.000000 4.636239 5.505451 5.407923 2.417653 3.395915 1.537313 2.530339 0.000000 4.855954 5.791644 6.933626 2.973156 5.159073 2.547322 1.529947 2.954050 0.000000 4.343346 6.015570 5.870694 2.985620 4.531763 2.546502 2.953824 1.529575 2.523608 0.000000 5.088227 6.603880 7.059678 3.555985 5.499653 2.972369 2.527503 2.526572 1.525249 1.525389 0.000000 5.373177 4.665104 5.452801 2.359056 2.406961 1.473289 2.465392 2.471049 3.833724 3.836491 4.305342 0.000000 2.871034 2.886604 2.870508 1.430784 1.429629 2.375975 3.706623 2.844296 4.289911 3.570337 4.564211 2.798858 0.000000 1.974884 1.967007 1.974788 2.429677 2.448954 3.728201 4.820609 4.238892 5.162327 4.621786 5.543203 4.202911 1.539889 0.000000 6.314916 5.123230 5.897876 3.412296 2.712879 2.673668 3.509555 3.516254 4.959408 4.963458 5.445119 1.200379 3.581245 4.892940 0.000000 6.159276 6.215046 7.400393 3.352170 4.807798 2.175405 1.098310 2.846027 2.152888 3.393568 2.826027 2.672785 4.530460 5.776573 3.509811 0.000000 5.267368 4.885611 6.704081 2.612968 4.350179 2.174901 1.098011 3.482906 2.143949 3.935348 3.461278 2.751864 3.966079 4.876100 3.619346 1.763968 0.000000 4.573563 5.457486 4.773213 2.752062 3.009223 2.227465 3.514746 1.093401 3.976445 2.163169 3.471684 2.779269 2.591583 3.975649 3.630865 3.850964 4.365464 0.000000 5.734602 6.444684 6.366979 3.354735 4.098122 2.152043 2.787811 1.100691 3.329853 2.133378 2.769309 2.675140 3.816669 5.275685 3.524509 2.658760 3.803654 1.726950 0.000000 5.764470 6.592348 7.973232 3.965370 6.138618 3.488065 2.159330 3.938524 1.095901 3.467787 2.156145 4.616475 5.331278 6.150170 5.654544 2.436806 2.484240 4.997655 4.127961 0.000000 4.017570 5.139914 6.416214 2.713350 5.059770 2.850455 2.162180 3.384807 1.096860 2.821264 2.155333 4.204640 4.005339 4.573985 5.354764 3.057389 2.435810 4.255337 4.028435 1.760000 0.000000 3.341585 5.412476 5.172063 2.735047 4.380378 2.855407 3.390080 2.164998 2.827533 1.095542 2.157520 4.212144 3.173611 3.917635 5.363138 4.085315 4.189294 2.508714 3.048717 3.824225 2.684882 0.000000 5.027481 6.928839 6.365599 3.983415 5.232661 3.486527 3.936076 2.157308 3.465150 1.096156 2.152314 4.619471 4.340965 5.375153 5.659494 4.194791 4.965976 2.462568 2.431394 4.285589 3.818148 1.758630 0.000000 5.231605 7.146282 7.536687 4.306062 6.347890 3.960978 3.472613 3.471812 2.156917 2.156877 1.095807 5.349653 5.268286 6.043796 6.508653 3.820004 4.279609 4.298114 3.769480 2.500416 2.450552 2.451127 2.497565 0.000000 6.124415 7.445937 7.867627 4.293792 6.024230 3.389779 2.820121 2.818330 2.154424 2.155065 1.097021 4.494593 5.278904 6.413529 5.523392 2.676646 3.812168 3.783889 2.611705 2.449514 3.056813 3.057927 2.443662 1.761824 0.000000 3.000619 3.841802 2.926291 2.084620 2.047382 2.666979 4.066643 2.491035 4.459306 3.092211 4.357693 3.235476 1.092689 2.125392 4.050967 4.795297 4.571422 1.933615 3.475140 5.549834 4.261643 2.686975 3.645638 5.003591 5.039107 0.000000 7.214485 5.712260 6.455173 4.409822 3.340222 3.738634 4.501835 4.508804 5.982658 5.987314 6.474914 2.265346 4.434157 5.649271 1.064967 4.396194 4.518511 4.520855 4.416919 6.621893 6.390663 6.399421 6.627855 7.547945 6.486084 4.908183 0.000000 4.319629 2.556377 3.131551 2.772754 0.972210 3.424804 4.658564 4.256563 5.651218 5.322976 6.181394 2.953695 1.958974 2.420089 3.079777 5.325360 4.590657 3.956510 4.970299 6.574181 5.442453 5.084179 6.093794 7.001302 6.755581 2.795856 3.544920 0.000000 0.4027807 0.2097330 0.1882403 -9.89820 -9.89601 -9.89413 -9.88916 -9.88597 -9.88520 -9.88485 -1.01694 -0.95170 -0.84130 -0.76985 -0.76118 -0.75388 -0.71223 -0.68511 -0.67121 -0.65259 -0.57920 -0.57031 -0.55566 -0.52393 -0.49594 -0.48286 -0.46363 -0.45143 -0.44637 -0.41869 -0.41249 -0.40061 -0.38675 -0.37170 -0.36873 -0.35002 -0.34076 -0.33886 -0.32102 -0.30473 -0.29632 -0.29513 -0.28394 -0.28062 -0.27965 -0.27395 -0.27050 -0.26671 -0.26114 -0.25399 -0.23876 -0.23493 -0.21033 -0.11619 -0.07469 -0.07001 0.00433 0.01314 0.02298 0.02430 0.03671 0.04679 0.05553 0.05757 0.05979 0.07956 0.08365 0.09023 0.09834 0.10576 0.10902 0.11462 0.11719 0.12140 0.12968 0.14222 0.14423 0.15975 0.16388 0.16762 0.17406 0.18830 0.19106 0.19531 0.19941 0.21241 0.21397 0.21997 0.22760 0.23326 0.24446 0.25954 0.28287 0.30402 0.30944 0.31398 0.32740 0.33287 0.34250 0.35359 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-0.00949 -0.06411 0.02982 -0.03515 0.02461 -0.03228 -0.02536 0.03238 -0.00795 0.00511 -0.03906 -0.00305 0.03541 0.00291 -0.01215 0.00556 0.02773 0.03321 -0.01343 0.00252 -0.23654 -0.32987 -0.05633 0.02178 -0.14226 0.42948 0.00625 -0.31608 0.21449 -0.09844 0.16532 -0.32295 -0.70820 0.88947 -0.49676 -0.26812 0.36160 -0.07651 0.38677 0.01882 0.07640 -0.02648 -0.71958 -0.63325 -0.30155 -0.26346 0.29056 0.08619 -0.04456 -0.19508 0.09564 -0.03916 -0.22948 -0.01968 0.05863 0.05790 -0.02453 0.00429 -0.09916 -0.00682 -0.01520 0.12915 0.04014 0.22286 0.10724 0.23337 0.36275 -0.14460 0.31184 0.25073 0.08503 0.25381 0.47924 -0.07066 0.16941 0.27734 -0.41942 -0.19225 0.00865 0.02032 0.08020 0.15170 -0.18359 0.09691 -0.07812 -0.11751 0.12994 0.16563 -0.11681 -0.04376 -0.18606 0.09850 -0.06394 0.12758 0.22241 -0.11602 0.19189 -0.82717 1.70391 -0.25092 0.56420 -1.02772 -0.29534 0.03113 0.45022 0.55142 0.16798 0.28842 0.04043 0.32468 0.51001 -0.43226 0.16443 0.19995 0.02888 -0.23989 0.05865 -0.20318 0.03501 0.05040 -0.09524 0.07215 -0.06295 0.17270 0.25951 0.31821 0.56581 -0.05264 -0.69632 -0.01880 -0.02763 0.00340 -0.00617 -0.01071 -0.00441 -0.00078 -0.01025 0.00007 -0.01128 -0.02812 0.01018 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 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 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 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 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 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.21978 0.76388 1.35271 0.91249 1.37014 0.48618 0.14769 0.51014 0.02880 0.01830 0.02617 1.21973 0.76773 1.34876 1.29422 0.99895 0.47744 0.45168 0.20926 0.02421 0.01391 0.01744 1.21991 0.76270 1.11542 1.37637 1.14198 0.31066 0.50275 0.32180 0.01837 0.02521 0.01831 1.13230 0.85934 0.93711 0.93045 0.98124 1.27680 1.19185 0.15781 0.42652 0.34985 1.13234 0.85936 0.95166 0.89745 1.21490 1.01810 1.22529 0.39926 0.26080 0.39149 1.17437 0.81378 0.74920 0.50601 0.79091 0.85079 0.92001 -0.07505 -0.01875 -0.01958 1.17424 0.81412 0.72461 0.64795 0.88957 0.89505 0.90002 0.17924 0.11973 0.17843 1.17422 0.81414 0.72222 0.65484 0.92607 0.88791 0.87747 0.26076 0.10739 0.13792 1.17423 0.81423 0.72301 0.61813 0.92606 0.87012 0.88829 0.18407 0.09698 0.11648 1.17423 0.81421 0.72251 0.62024 0.90269 0.87202 0.90960 0.13036 0.09235 0.14973 1.17425 0.81426 0.72470 0.60207 0.89015 0.92227 0.86771 0.15255 0.19499 0.05992 1.17450 0.81367 0.76343 0.18362 0.81066 0.95979 0.80331 0.11534 -0.07502 0.14033 1.17450 0.81402 0.76169 0.44414 0.80990 0.77534 0.92410 -0.06351 0.02398 0.20741 1.17490 0.81364 0.71478 1.08150 0.83404 0.79076 0.76310 0.22298 0.29793 0.25378 1.17446 0.81399 0.73650 0.56300 0.80837 0.98918 0.79447 0.23918 0.18245 0.25666 0.51465 0.26313 0.51473 0.25222 0.52160 0.23350 0.51397 0.25636 0.51926 0.27617 0.51680 0.24708 0.51799 0.25686 0.51891 0.27502 0.51979 0.26873 0.51902 0.28442 0.51781 0.20833 0.50610 0.21391 0.48925 0.16052 -1.0485 -0.0065 0.3977 1.1214 -113.2260 -114.5660 -116.4994 -4.6211 -0.8922 2.9555 1.5378 0.1978 -1.7356 -4.6211 -0.8922 2.9555 -228.3522 -107.7633 17.5974 -70.0163 -37.6518 6.5049 -71.2177 -27.5705 1.7587 6.4259 -4070.8397 -1440.1663 -862.7688 -185.2468 72.4000 -168.9307 -13.6078 22.1785 8.9682 -985.5009 -790.1389 -447.6515 12.6059 -1.5401 -57.9447 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 0 391.81779999999986 AuxInfo=1/0/N:15,12,11,9,10,7,8,13,6,14,1,2,3,5,4/E:(4,5)(6,7)(11,12,13)/CRV:1.2,2.2/rA:28BrBrBrOOCCCCCCC2CCC2HHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8;s9s10;s6;s4s5;s1s2s3s13;s12;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s15;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.298714 0.000000 3.272610 3.289873 0.000000 3.135590 3.185240 4.197778 0.000000 4.271668 3.308116 3.205040 2.411923 0.000000 4.491807 4.559540 5.451022 1.519225 3.012594 0.000000 4.865087 5.228643 6.567306 2.402746 4.457234 1.554332 0.000000 4.935004 5.615423 5.641931 2.547991 3.380622 1.553573 2.568539 0.000000 4.438251 5.745822 6.702156 2.969806 5.209019 2.572462 1.544010 2.983557 0.000000 4.526077 6.108143 5.820173 3.098838 4.344171 2.579793 2.990282 1.546181 2.544031 0.000000 4.951964 6.646611 6.907695 3.633601 5.449902 3.006985 2.554419 2.554905 1.546039 1.546528 0.000000 5.571336 4.757643 5.951747 2.439322 2.986226 1.479128 2.483680 2.505363 3.862977 3.882476 4.343890 0.000000 2.948583 2.956888 2.920691 1.440958 1.437769 2.531642 3.748021 2.951165 4.159864 3.479450 4.463320 3.172603 0.000000 2.013704 2.016716 2.013556 2.402178 2.499817 3.844045 4.744011 4.412931 4.930291 4.628603 5.431941 4.490059 1.572211 0.000000 6.609353 5.272487 6.644930 3.524768 3.536081 2.710572 3.526135 3.593053 4.996360 5.047924 5.500101 1.232476 4.092328 5.324196 0.000000 5.955209 6.194066 7.517254 3.367874 5.136977 2.163511 1.107397 2.862635 2.191133 3.421271 2.850418 2.654384 4.629648 5.758018 3.473472 0.000000 4.869748 4.780797 6.657854 2.543026 4.652983 2.168300 1.104534 3.506279 2.195896 3.978398 3.517155 2.722947 3.976703 4.718014 3.573589 1.783387 0.000000 5.041197 5.518021 5.085866 2.817046 2.775046 2.190533 3.523178 1.105535 3.991730 2.210587 3.527262 2.763138 2.671829 4.198910 3.681862 3.858214 4.334397 0.000000 6.009591 6.539226 6.684527 3.471742 4.190648 2.151438 2.838305 1.107477 3.393339 2.180041 2.829561 2.671896 3.977506 5.473510 3.545076 2.685954 3.834783 1.768791 0.000000 5.191612 6.495372 7.690777 3.943392 6.245106 3.520082 2.174002 3.989789 1.106656 3.509095 2.193297 4.650601 5.203782 5.862390 5.683398 2.498676 2.536332 5.039477 4.222770 0.000000 3.425877 5.049379 5.980624 2.647755 4.967885 2.855481 2.172010 3.381093 1.106430 2.812909 2.180218 4.215426 3.730828 4.189988 5.383479 3.093915 2.489689 4.213735 4.061445 1.782281 0.000000 3.551148 5.496582 4.954878 2.825457 4.050006 2.889849 3.406990 2.192260 2.815529 1.108243 2.171612 4.263320 2.954177 3.841177 5.462824 4.101808 4.209969 2.544374 3.100558 3.823739 2.631324 0.000000 5.325877 7.039479 6.344765 4.108565 4.980855 3.524000 3.991741 2.174569 3.509917 1.106622 2.195529 4.670750 4.262253 5.426589 5.752309 4.245475 5.026073 2.535607 2.488243 4.360021 3.829068 1.778618 0.000000 5.049197 7.209873 7.264022 4.400067 6.233423 4.017203 3.512774 3.512604 2.188748 2.187344 1.106277 5.406836 5.117900 5.883950 6.582460 3.855806 4.358639 4.370900 3.836926 2.535597 2.506212 2.483155 2.539829 0.000000 6.027855 7.481742 7.825976 4.367111 6.049924 3.398967 2.831053 2.833955 2.184542 2.182919 1.110124 4.502218 5.245691 6.359189 5.535374 2.677933 3.850940 3.848501 2.657409 2.512188 3.095888 3.088022 2.507484 1.781666 0.000000 3.086448 3.929477 2.996902 2.136272 2.021748 2.865407 4.087237 2.682524 4.225366 2.917904 4.148430 3.716366 1.105836 2.173289 4.707985 4.903706 4.557985 2.247870 3.748799 5.317013 3.838404 2.282284 3.503021 4.691730 4.949166 0.000000 7.563265 5.900647 7.360880 4.533952 4.249343 3.784954 4.518901 4.596622 6.020338 6.082281 6.531197 2.306951 5.002182 6.160565 1.074549 4.354969 4.471644 4.596041 4.442084 6.645597 6.425534 6.515614 6.732328 7.622431 6.493204 5.645338 0.000000 4.623372 2.931739 3.706548 2.535122 0.994760 3.127461 4.445323 3.866798 5.400733 4.950440 5.872133 2.757557 2.000291 2.792603 3.074491 5.093523 4.430179 3.433843 4.574760 6.356249 5.182566 4.727812 5.689235 6.718895 6.425232 2.861318 3.676135 0.000000 0.3834572 0.2051549 0.1826715 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= 179 179 179 179 179 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 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= 6441 NPrTT= 30937 LenC2= 6250 LenP2D= 21202. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 179 RedAO= T EigKep= 1.59D-03 NBF= 179 NBsUse= 179 1.00D-06 EigRej= -1.00D+00 NBFU= 179 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= 178 178 178 178 178 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -578.312992736349 -578.039893496981 0.273099239369 -578.458315518767 -0.418422021786 -578.582770921742 -0.124455402975 -578.595349205199 -0.012578283458 -578.604797282796 -0.009448077597 -578.605084832858 -0.000287550062 -578.605252574839 -0.000167741981 -578.605277085354 -0.000024510514 -578.605281903329 -0.000004817975 -578.605282613828 -0.000000710499 -578.605282706123 -0.000000092295 -578.605282711693 -0.000000005570 -578.605282711991 -0.000000000298 -578.605282712003 -0.000000000012 -578.605282712 15 5.501504177097e+02 -3.297065096595e+03 1.186948131198e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=132807250. IVT= 117235 IEndB= 117235 NGot= 4160749568 MDV= 4030858229 LenX= 4030858229 LenY= 4030825747 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= 16110 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -4.12508009e-01 -2.54917614e-03 1.56459868e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 35 35 35 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002341984 0.013937477 -0.002329627 0.006141310 -0.005714666 -0.016004864 0.010315760 -0.001910898 0.009691445 0.027191631 0.023589360 -0.023960304 0.012277287 0.013753778 0.026038497 -0.019056035 -0.022914938 0.014673152 -0.001764533 0.006539390 -0.009115720 -0.020439492 0.000757957 0.010334665 0.000252393 0.003017816 -0.001535368 0.001609299 0.002492166 0.003079517 -0.001753993 0.004565451 -0.000510572 -0.024129588 0.041230524 -0.004892776 0.007065465 -0.001801733 0.001221694 -0.007255364 0.008071098 0.000036262 -0.003162832 -0.058708468 -0.001304135 -0.000953307 -0.005438101 0.004288227 0.004612672 -0.005097089 -0.002281444 0.008173830 -0.004512850 0.000943810 -0.003851877 -0.004858495 -0.000808392 -0.004802197 -0.000009250 -0.005569791 0.005552247 0.002907050 -0.001884521 0.006032778 0.004865927 -0.002616598 -0.000942593 0.001453997 0.007183514 -0.002426756 0.006890678 0.000122696 -0.006817964 -0.004014383 0.002699174 -0.001025117 -0.000244526 0.008107222 0.001738046 -0.005968874 0.000772704 0.009760913 -0.012878394 -0.016378469 0.058708468 0.012236658 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -578.639061881225 -578.639096295205 -0.000034413980 -578.639095367326 0.000000927878 -578.639096713727 -0.000001346400 -578.639096759868 -0.000000046142 -578.639096768436 -0.000000008567 -578.639096772454 -0.000000004019 -578.639096772523 -0.000000000068 -578.639096772547 -0.000000000024 -578.639096772525 0.000000000022 -578.639096773 10 5.491885489721e+02 -3.257507379506e+03 1.167652558105e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=132807250. IVT= 117235 IEndB= 117235 NGot= 4160749568 MDV= 4030858229 LenX= 4030858229 LenY= 4030825747 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= 16110 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 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 -18.793002 -18.792879 -10.066115 -10.041000 -9.998430 -9.923180 -9.917193 -9.911964 -9.906203 -9.902455 -9.897178 -9.894404 -0.999879 -0.935308 -0.819045 -0.771655 -0.745786 -0.743493 -0.716076 -0.685484 -0.673992 -0.654960 -0.576445 -0.568180 -0.558557 -0.522559 -0.502640 -0.471146 -0.463633 -0.451832 -0.442542 -0.410646 -0.407146 -0.392616 -0.381438 -0.376060 -0.369527 -0.357214 -0.344909 -0.342446 -0.315114 -0.298763 -0.290017 -0.287833 -0.284563 -0.282813 -0.279549 -0.276555 -0.271291 -0.263892 -0.257071 -0.254063 -0.248910 -0.242795 -0.238391 -0.120687 -0.076294 -0.073727 -0.024663 -0.003194 0.009853 0.027317 0.033396 0.047009 0.057341 0.057610 0.063223 0.073512 0.078237 0.083978 0.087440 0.094781 0.098142 0.106592 0.111437 0.113736 0.125056 0.131561 0.143815 0.145451 0.146971 0.156102 0.158095 0.175096 0.178071 0.180778 0.186131 0.199017 0.204907 0.213688 0.218797 0.220916 0.227682 0.237659 0.273059 0.296997 0.302414 0.304799 0.321291 0.324027 0.337209 0.343708 0.350320 0.355636 0.359247 0.366387 0.376054 0.382143 0.393667 0.407029 0.415132 0.418612 0.433704 0.438031 0.446252 0.456132 0.463661 0.474769 0.482115 0.485235 0.492176 0.500324 0.506931 0.513034 0.523364 0.543869 0.552223 0.566185 0.573185 0.611186 0.655171 0.710438 0.719995 0.773091 0.799283 0.828200 0.850364 0.859414 0.880904 0.900788 0.946106 0.951396 0.968341 0.975612 0.992426 1.003907 1.012416 1.040295 1.060736 1.104831 1.114883 1.150033 1.164008 1.190712 1.202061 1.232349 1.241262 1.248535 1.328139 1.386160 1.395313 1.432129 1.663575 1.809980 6.083311 6.965178 7.070441 22.355946 22.409995 22.503031 22.523600 22.596301 22.626326 22.662950 22.673475 22.680288 22.760481 41.487892 41.567121 29.116091 29.116735 15.963094 15.961114 15.960344 15.949294 15.955997 15.956511 15.956425 15.957934 15.958429 15.957778 2.353396 2.684545 0.844759 1.443497 0.554252 0.568203 1.518572 1.434893 1.688716 1.583501 1.496098 1.426572 1.472051 1.472834 1.343719 1.406585 1.318706 1.082889 1.222685 1.062388 1.085794 1.014951 1.095229 1.460370 1.226536 1.499780 1.171259 1.496419 1.288117 1.647051 1.329208 1.056086 1.166792 0.967265 1.154203 1.471034 0.996189 1.013591 0.979840 1.350862 1.000227 1.524272 1.810592 1.487328 1.454096 1.392636 1.620089 1.438037 0.631494 0.285409 0.638273 0.454960 0.389480 0.599521 0.425090 1.515558 1.195623 0.728189 0.755721 0.782840 1.118106 1.108096 1.047282 1.192356 1.639994 1.298549 1.492779 1.163828 1.919832 1.367672 1.219859 1.510921 1.505711 1.497985 1.231520 1.498261 1.519042 1.223478 1.131600 1.432588 1.323701 1.745298 1.293254 1.586852 1.523464 1.534497 1.461968 1.654379 1.577535 1.625511 1.642469 1.645137 1.734474 1.819495 1.474297 1.545383 1.803823 1.757463 1.642771 1.871014 1.578172 1.254178 1.946945 2.020864 1.531301 1.650116 1.695031 1.698666 1.447861 1.740940 1.495710 1.826436 1.312407 1.615977 1.628611 1.751600 1.696740 1.911962 2.335456 2.316480 1.677313 2.318672 2.632756 2.608791 3.171152 3.062322 2.962605 2.895740 3.124944 3.019372 2.875852 2.951354 2.923899 2.988399 2.881784 3.071653 2.856938 2.657642 2.605760 2.768648 2.737612 2.828705 2.950895 3.055221 3.045696 2.748617 3.429843 2.852223 3.160466 2.917504 5.055253 5.256440 2.961617 3.246677 3.268249 57.387002 57.392441 57.386033 57.394980 57.413325 57.404865 57.373133 57.379531 57.386265 57.440829 105.846436 105.843547 5.491885489721D+02 PT2474S 2017-05-18T08:18:26.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Br Br Br O O C C C C C C C C C C H H H H H H H H H H H H H 0.163726 0.176664 0.186518 -0.243272 -0.350669 0.308316 -0.522945 -0.562946 -0.411600 -0.387954 -0.402867 0.310367 0.128438 -0.947408 -0.558249 0.222223 0.233049 0.244901 0.229675 0.204572 0.236121 0.225150 0.206072 0.211483 0.196560 0.273856 0.279986 0.350233 0.00000 -9.92318 -9.91719 -9.91196 -9.90620 -9.90245 -9.89718 -9.89440 -0.99988 -0.93531 -0.81904 -0.77165 -0.74579 -0.74349 -0.71608 -0.68548 -0.67399 -0.65496 -0.57644 -0.56818 -0.55856 -0.52256 -0.50264 -0.47115 -0.46363 -0.45183 -0.44254 -0.41065 -0.40715 -0.39262 -0.38144 -0.37606 -0.36953 -0.35721 -0.34491 -0.34245 -0.31511 -0.29876 -0.29002 -0.28783 -0.28456 -0.28281 -0.27955 -0.27656 -0.27129 -0.26389 -0.25707 -0.25406 -0.24891 -0.24279 -0.23839 -0.12069 -0.07629 -0.07373 -0.02466 -0.00319 0.00985 0.02732 0.03340 0.04701 0.05734 0.05761 0.06322 0.07351 0.07824 0.08398 0.08744 0.09478 0.09814 0.10659 0.11144 0.11374 0.12506 0.13156 0.14382 0.14545 0.14697 0.15610 0.15809 0.17510 0.17807 0.18078 0.18613 0.19902 0.20491 0.21369 0.21880 0.22092 0.22768 0.23766 0.27306 0.29700 0.30241 0.30480 0.32129 0.32403 0.33721 0.34371 0.35032 0.35564 0.35925 0.36639 0.37605 0.38214 0.39367 0.40703 0.41513 0.41861 0.43370 0.43803 0.44625 0.45613 0.46366 0.47477 0.48211 0.48523 0.49218 0.50032 0.50693 0.51303 0.52336 0.54387 0.55222 0.56618 0.57318 0.61119 0.65517 0.71044 0.71999 0.77309 0.79928 0.82820 0.85036 0.85941 0.88090 0.90079 0.94611 0.95140 0.96834 0.97561 0.99243 1.00391 1.01242 1.04029 1.06074 1.10483 1.11488 1.15003 1.16401 1.19071 1.20206 1.23235 1.24126 1.24853 1.32814 1.38616 1.39531 1.43213 1.66358 1.80998 6.08331 6.96518 7.07044 22.35595 22.41000 22.50303 22.52360 22.59630 22.62633 22.66295 22.67348 22.68029 22.76048 41.48789 41.56712 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 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 -18.79300 -18.79288 -10.06612 -10.04100 -9.99843 -9.92318 -9.91719 -9.91196 -9.90620 -9.90245 -9.89718 -9.89440 -0.99988 -0.93531 -0.81904 -0.77165 -0.74579 -0.74349 -0.71608 -0.68548 -0.67399 -0.65496 -0.57644 -0.56818 -0.55856 -0.52256 -0.50264 -0.47115 -0.46363 -0.45183 -0.44254 -0.41065 -0.40715 -0.39262 -0.38144 -0.37606 -0.36953 -0.35721 -0.34491 -0.34245 -0.31511 -0.29876 -0.29002 -0.28783 -0.28456 -0.28281 -0.27955 -0.27656 -0.27129 -0.26389 -0.25707 -0.25406 -0.24891 -0.24279 -0.23839 -0.12069 -0.07629 -0.07373 -0.02466 -0.00319 0.00985 0.02732 0.03340 0.04701 0.05734 0.05761 0.06322 0.07351 0.07824 0.08398 0.08744 0.09478 0.09814 0.10659 0.11144 0.11374 0.12506 0.13156 0.14382 0.14545 0.14697 0.15610 0.15809 0.17510 0.17807 0.18078 0.18613 0.19902 0.20491 0.21369 0.21880 0.22092 0.22768 0.23766 0.27306 0.29700 0.30241 0.30480 0.32129 0.32403 0.33721 0.34371 0.35032 0.35564 0.35925 0.36639 0.37605 0.38214 0.39367 0.40703 0.41513 0.41861 0.43370 0.43803 0.44625 0.45613 0.46366 0.47477 0.48211 0.48523 0.49218 0.50032 0.50693 0.51303 0.52336 0.54387 0.55222 0.56618 0.57318 0.61119 0.65517 0.71044 0.71999 0.77309 0.79928 0.82820 0.85036 0.85941 0.88090 0.90079 0.94611 0.95140 0.96834 0.97561 0.99243 1.00391 1.01242 1.04029 1.06074 1.10483 1.11488 1.15003 1.16401 1.19071 1.20206 1.23235 1.24126 1.24853 1.32814 1.38616 1.39531 1.43213 1.66358 1.80998 6.08331 6.96518 7.07044 22.35595 22.41000 22.50303 22.52360 22.59630 22.62633 22.66295 22.67348 22.68029 22.76048 41.48789 41.56712 0.00008 -0.00012 -0.00008 -0.00029 -0.00004 -0.00002 0.00001 0.00001 -0.00002 0.00006 0.00000 0.00008 0.01241 0.00871 0.25437 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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 1.22000 0.76332 1.32640 0.98114 1.32234 0.47789 0.21580 0.48554 0.02881 0.01815 0.02628 1.21995 0.76709 1.33410 1.21391 1.08244 0.48744 0.39890 0.30200 0.02490 0.01883 0.01854 1.22020 0.76328 1.09767 1.36941 1.16037 0.31337 0.50797 0.34979 0.01867 0.02680 0.01613 1.13242 0.85926 0.94423 0.93812 0.98270 1.28009 1.14162 0.20180 0.44066 0.34604 1.13236 0.85941 0.94969 0.90399 1.30734 0.98745 1.14760 0.49277 0.21814 0.37211 1.17452 0.81376 0.74953 0.54237 0.74309 0.83682 0.92205 -0.02447 -0.02294 -0.01027 1.17430 0.81413 0.72536 0.65550 0.88750 0.88570 0.88811 0.17386 0.11195 0.16722 1.17427 0.81417 0.72167 0.67183 0.92545 0.88264 0.86118 0.24010 0.10407 0.13075 1.17427 0.81424 0.72216 0.63696 0.92523 0.85807 0.87991 0.18275 0.09231 0.11059 1.17428 0.81424 0.72172 0.63702 0.89766 0.85800 0.90416 0.14093 0.08501 0.15292 1.17430 0.81428 0.72291 0.62313 0.88272 0.91699 0.85502 0.15133 0.19127 0.05999 1.17455 0.81378 0.76436 0.23922 0.79582 0.95453 0.79168 0.17955 -0.11083 0.15789 1.17458 0.81403 0.76375 0.46689 0.79129 0.80952 0.87519 -0.01775 0.08537 0.15996 1.17508 0.81358 0.72926 1.03784 0.80159 0.75796 0.75473 0.22149 0.25623 0.24490 1.17452 0.81404 0.74202 0.57245 0.77502 0.97931 0.80049 0.24207 0.17733 0.25877 0.51125 0.27743 0.51151 0.25046 0.51358 0.22686 0.51032 0.26200 0.51418 0.28377 0.51156 0.24957 0.51424 0.27166 0.51390 0.27869 0.51493 0.27515 0.51345 0.29544 0.51214 0.21879 0.49882 0.21172 0.47468 0.14798 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 Br O O C C C C C C C C C C H H H H H H H H H H H H H 0.134322 0.131902 0.156337 -0.266940 -0.370854 0.275535 -0.483629 -0.526139 -0.396502 -0.385926 -0.391928 0.239437 0.077167 -0.792656 -0.536032 0.211322 0.238028 0.259560 0.227684 0.202044 0.238866 0.214093 0.207407 0.209918 0.191116 0.269069 0.289460 0.377338 0.00000 -1.15318678e+00 -3.17364852e-01 1.85686559e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9311 -0.8067 0.4720 3.0765 -118.0961 -110.3365 -119.2956 -3.2204 -0.7780 3.5427 -2.1867 5.5729 -3.3862 -3.2204 -0.7780 3.5427 -240.6927 -147.8958 52.2705 -75.9450 -39.4797 20.3961 -77.2922 -29.7280 10.6935 9.2233 -4083.0069 -1544.3160 -962.0650 -278.4428 169.4082 -272.6978 21.4639 119.5579 49.2671 -1003.3157 -817.6297 -480.9863 39.9288 37.2944 -93.3663 0 -578.6390968 3.414E-9 4.536E-5 -1.6257483,4.1433202,-2.5175719,-2.3942837,-0.5784231,2.633928 C01 [X(C10H13Br3O2)] -1.1531868 -0.3173649 0.1856866 @ -0.000034624 0.000069078 0.000002300 -0.000017601 0.000034944 0.000025711 -0.000017674 0.000006776 0.000008735 0.000002787 0.000005341 0.000130125 0.000043468 -0.000084587 0.000054801 0.000124191 -0.000017517 -0.000071064 -0.000044508 -0.000036547 -0.000028064 0.000002492 0.000000808 0.000047591 0.000033012 0.000031266 0.000006959 0.000019025 0.000018432 0.000032546 -0.000009232 -0.000011949 -0.000000948 -0.000078652 0.000012318 -0.000018870 -0.000128099 0.000127023 -0.000153380 0.000101099 -0.000164554 -0.000025893 -0.000001177 -0.000019484 0.000004974 0.000007331 0.000014732 -0.000001297 0.000001693 0.000010786 0.000002512 0.000001817 -0.000008042 -0.000003904 -0.000000537 0.000002805 -0.000006474 -0.000007874 0.000000779 0.000015499 -0.000011634 0.000001320 0.000007485 -0.000009654 -0.000018839 -0.000000903 0.000000834 -0.000004116 -0.000019171 0.000003284 0.000004186 -0.000004672 0.000009216 0.000007016 0.000001617 0.000003881 0.000000696 0.000013650 0.000002539 0.000015901 -0.000017651 0.000004596 0.000001429 -0.000002215 391.81779999999986 AuxInfo=1/0/N:15,12,11,9,10,7,8,13,6,14,1,2,3,5,4/E:(4,5)(6,7)(11,12,13)/CRV:1.2,2.2/rA:28BrBrBrOOCCCCCCC2CCC2HHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8;s9s10;s6;s4s5;s1s2s3s13;s12;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s15;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000052708 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H13Br3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 391.81779999999986 0 1 AuxInfo=1/0/N:15,12,11,9,10,7,8,13,6,14,1,2,3,5,4/E:(4,5)(6,7)(11,12,13)/CRV:1.2,2.2/rA:28BrBrBrOOCCCCCCC2CCC2HHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8;s9s10;s6;s4s5;s1s2s3s13;s12;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s15;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24285.inp" -scrdir="/scratch/" chk=000052708-Freq.chk nprocshared=8 mem=31GB #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 000052708 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 79 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 78.9183361 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 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 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| 0.000427 0.000113 0.029744 0.007874 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.503913e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 962.0271731013 179 397 179 55 55 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 0 391.81779999999986 AuxInfo=1/0/N:15,12,11,9,10,7,8,13,6,14,1,2,3,5,4/E:(4,5)(6,7)(11,12,13)/CRV:1.2,2.2/rA:28BrBrBrOOCCCCCCC2CCC2HHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8;s9s10;s6;s4s5;s1s2s3s13;s12;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s15;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.298713 0.000000 3.272610 3.289873 0.000000 3.135590 3.185240 4.197778 0.000000 4.271668 3.308117 3.205040 2.411923 0.000000 4.491807 4.559540 5.451022 1.519225 3.012594 0.000000 4.865087 5.228644 6.567305 2.402745 4.457234 1.554333 0.000000 4.935004 5.615423 5.641930 2.547991 3.380621 1.553572 2.568538 0.000000 4.438251 5.745822 6.702156 2.969805 5.209019 2.572462 1.544009 2.983557 0.000000 4.526078 6.108143 5.820173 3.098838 4.344171 2.579793 2.990282 1.546182 2.544031 0.000000 4.951965 6.646611 6.907695 3.633601 5.449902 3.006985 2.554419 2.554905 1.546040 1.546528 0.000000 5.571336 4.757643 5.951746 2.439321 2.986225 1.479128 2.483681 2.505362 3.862977 3.882475 4.343890 0.000000 2.948583 2.956888 2.920691 1.440958 1.437769 2.531642 3.748022 2.951164 4.159864 3.479451 4.463320 3.172602 0.000000 2.013703 2.016716 2.013556 2.402178 2.499818 3.844045 4.744011 4.412931 4.930290 4.628603 5.431941 4.490059 1.572212 0.000000 6.609353 5.272487 6.644930 3.524768 3.536081 2.710573 3.526136 3.593053 4.996359 5.047925 5.500102 1.232477 4.092328 5.324196 0.000000 5.955209 6.194066 7.517254 3.367874 5.136977 2.163511 1.107398 2.862635 2.191133 3.421271 2.850419 2.654384 4.629648 5.758018 3.473472 0.000000 4.869748 4.780798 6.657855 2.543027 4.652983 2.168301 1.104535 3.506279 2.195895 3.978398 3.517155 2.722948 3.976704 4.718014 3.573589 1.783387 0.000000 5.041197 5.518021 5.085866 2.817046 2.775046 2.190533 3.523178 1.105535 3.991730 2.210587 3.527262 2.763137 2.671829 4.198911 3.681863 3.858215 4.334398 0.000000 6.009591 6.539226 6.684527 3.471742 4.190648 2.151438 2.838304 1.107477 3.393339 2.180041 2.829561 2.671896 3.977506 5.473511 3.545076 2.685954 3.834783 1.768791 0.000000 5.191612 6.495372 7.690777 3.943392 6.245106 3.520082 2.174002 3.989789 1.106656 3.509095 2.193298 4.650601 5.203783 5.862390 5.683399 2.498676 2.536332 5.039478 4.222770 0.000000 3.425877 5.049380 5.980624 2.647755 4.967886 2.855482 2.172009 3.381093 1.106430 2.812909 2.180218 4.215426 3.730828 4.189988 5.383480 3.093915 2.489690 4.213735 4.061445 1.782281 0.000000 3.551148 5.496582 4.954878 2.825456 4.050006 2.889849 3.406990 2.192260 2.815528 1.108244 2.171611 4.263320 2.954177 3.841177 5.462824 4.101808 4.209969 2.544375 3.100558 3.823739 2.631323 0.000000 5.325877 7.039479 6.344764 4.108565 4.980854 3.524000 3.991741 2.174569 3.509917 1.106621 2.195529 4.670749 4.262253 5.426589 5.752309 4.245476 5.026073 2.535607 2.488243 4.360021 3.829068 1.778618 0.000000 5.049198 7.209873 7.264022 4.400067 6.233423 4.017203 3.512774 3.512605 2.188748 2.187344 1.106277 5.406836 5.117900 5.883950 6.582460 3.855807 4.358639 4.370901 3.836927 2.535597 2.506212 2.483155 2.539830 0.000000 6.027855 7.481742 7.825976 4.367110 6.049923 3.398967 2.831053 2.833955 2.184542 2.182918 1.110124 4.502218 5.245691 6.359189 5.535374 2.677934 3.850940 3.848501 2.657409 2.512188 3.095887 3.088022 2.507484 1.781666 0.000000 3.086448 3.929476 2.996901 2.136272 2.021748 2.865407 4.087237 2.682524 4.225365 2.917904 4.148430 3.716366 1.105836 2.173289 4.707985 4.903706 4.557985 2.247870 3.748799 5.317013 3.838405 2.282284 3.503021 4.691731 4.949166 0.000000 7.563265 5.900647 7.360880 4.533952 4.249343 3.784954 4.518901 4.596622 6.020338 6.082282 6.531197 2.306951 5.002183 6.160565 1.074549 4.354968 4.471644 4.596041 4.442083 6.645597 6.425534 6.515614 6.732327 7.622431 6.493204 5.645338 0.000000 4.623372 2.931739 3.706549 2.535122 0.994761 3.127460 4.445323 3.866798 5.400733 4.950441 5.872133 2.757556 2.000291 2.792604 3.074491 5.093522 4.430179 3.433843 4.574760 6.356249 5.182566 4.727812 5.689235 6.718895 6.425232 2.861318 3.676135 0.000000 C10H13Br3O2 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 0 391.81779999999986 AuxInfo=1/0/N:15,12,11,9,10,7,8,13,6,14,1,2,3,5,4/E:(4,5)(6,7)(11,12,13)/CRV:1.2,2.2/rA:28BrBrBrOOCCCCCCC2CCC2HHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8;s9s10;s6;s4s5;s1s2s3s13;s12;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s15;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3834572 0.2051549 0.1826716 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= 6441 NPrTT= 30937 LenC2= 6250 LenP2D= 21202. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 179 RedAO= T EigKep= 1.59D-03 NBF= 179 NBsUse= 179 1.00D-06 EigRej= -1.00D+00 NBFU= 179 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= 177 177 177 178 178 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -578.375913551837 -578.127830520032 0.248083031805 -578.517824988405 -0.389994468373 -578.622104235725 -0.104279247320 -578.627469351593 -0.005365115868 -578.638386739557 -0.010917387965 -578.638562575485 -0.000175835928 -578.638929238229 -0.000366662744 -578.638947440438 -0.000018202209 -578.638950010069 -0.000002569632 -578.638950563600 -0.000000553530 -578.638950604674 -0.000000041074 -578.638950608634 -0.000000003960 -578.638950609089 -0.000000000455 -578.638950609102 -0.000000000013 -578.638950609 15 5.491889374879e+02 -3.257508119698e+03 1.167653058499e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=132807542. IVT= 117527 IEndB= 117527 NGot= 4160749568 MDV= 4030857937 LenX= 4030857937 LenY= 4030825455 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= 16110 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= 4160749105 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=132698494. 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= 16110 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. 84 vectors produced by pass 0 Test12= 7.84D-15 1.15D-09 XBig12= 2.98D+02 4.80D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.84D-15 1.15D-09 XBig12= 1.20D+02 1.45D+00. 84 vectors produced by pass 2 Test12= 7.84D-15 1.15D-09 XBig12= 1.37D+00 1.65D-01. 84 vectors produced by pass 3 Test12= 7.84D-15 1.15D-09 XBig12= 1.15D-03 4.27D-03. 55 vectors produced by pass 4 Test12= 7.84D-15 1.15D-09 XBig12= 2.64D-07 6.89D-05. 5 vectors produced by pass 5 Test12= 7.84D-15 1.15D-09 XBig12= 1.81D-11 4.91D-07. 3 vectors produced by pass 6 Test12= 7.84D-15 1.15D-09 XBig12= 2.81D-15 5.17D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 399 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.969 -1.929 182.574 -10.098 -2.188 141.918 233.024 -3.527 340.237 -25.091 -1.678 257.525 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1332.500S 2017-05-18T08:21:33.000+02:00 -18.79299 -18.79287 -10.06610 -10.04099 -9.99843 -9.92317 -9.91718 -9.91197 -9.90621 -9.90246 -9.89718 -9.89440 -0.99987 -0.93530 -0.81903 -0.77166 -0.74577 -0.74347 -0.71607 -0.68549 -0.67399 -0.65496 -0.57645 -0.56818 -0.55855 -0.52256 -0.50264 -0.47114 -0.46363 -0.45183 -0.44254 -0.41065 -0.40714 -0.39261 -0.38143 -0.37606 -0.36953 -0.35721 -0.34491 -0.34245 -0.31512 -0.29876 -0.29001 -0.28781 -0.28456 -0.28281 -0.27953 -0.27654 -0.27128 -0.26386 -0.25706 -0.25405 -0.24890 -0.24279 -0.23838 -0.12067 -0.07628 -0.07372 -0.02465 -0.00320 0.00989 0.02736 0.03340 0.04701 0.05735 0.05769 0.06328 0.07351 0.07825 0.08398 0.08746 0.09478 0.09814 0.10659 0.11143 0.11375 0.12505 0.13156 0.14382 0.14545 0.14697 0.15611 0.15811 0.17510 0.17808 0.18078 0.18614 0.19902 0.20490 0.21368 0.21880 0.22091 0.22767 0.23766 0.27305 0.29700 0.30242 0.30479 0.32130 0.32403 0.33720 0.34371 0.35032 0.35565 0.35923 0.36639 0.37606 0.38214 0.39367 0.40703 0.41513 0.41864 0.43374 0.43804 0.44627 0.45612 0.46368 0.47478 0.48215 0.48523 0.49223 0.50031 0.50696 0.51304 0.52339 0.54391 0.55223 0.56613 0.57318 0.61119 0.65517 0.71042 0.72001 0.77309 0.79928 0.82819 0.85038 0.85940 0.88091 0.90078 0.94609 0.95139 0.96835 0.97562 0.99243 1.00391 1.01242 1.04030 1.06073 1.10483 1.11489 1.15003 1.16400 1.19071 1.20207 1.23235 1.24126 1.24854 1.32812 1.38617 1.39531 1.43213 1.66356 1.80998 6.08337 6.96528 7.07047 22.35595 22.41000 22.50304 22.52360 22.59630 22.62632 22.66295 22.67347 22.68029 22.76049 41.48789 41.56713 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 Br O O C C C C C C C C C C H H H H H H H H H H H H H 0.134352 0.131961 0.156363 -0.266949 -0.370801 0.275589 -0.483517 -0.526367 -0.396545 -0.385859 -0.391883 0.239489 0.077112 -0.792828 -0.536093 0.211301 0.238013 0.259649 0.227716 0.202035 0.238848 0.214052 0.207412 0.209922 0.191113 0.269139 0.289479 0.377298 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 Br O O C C C C C C C C C C 0.134352 0.131961 0.156363 -0.266949 0.006497 0.275589 -0.034203 -0.039002 0.044339 0.035605 0.009151 0.239489 0.346251 -0.792828 -0.246613 0.00000 1.20125736e+00 9.04825991e-02 1.20435092e-01 1.59968688e+02 -1.92927332e+00 1.82573866e+02 -1.00977426e+01 -2.18834190e+00 1.41917779e+02 -18.7062 -9.2229 -0.0002 0.0002 0.0002 7.5080 15.6237 34.3016 64.1863 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 9.0580 34.2192 64.1789 91.0670 104.9418 120.3560 125.7966 137.8328 150.6979 165.0452 176.5930 202.6877 222.5568 235.0341 264.5154 313.0923 343.6017 374.4937 383.8604 410.1226 460.0679 497.4644 511.2059 518.5273 526.2587 606.6811 622.6106 631.9470 671.2948 688.9052 746.9297 774.3872 806.0704 845.2171 882.3592 908.6208 918.9437 941.3356 948.7599 983.2236 1011.6331 1049.2585 1072.7930 1086.5905 1099.4659 1137.7920 1147.1829 1212.0283 1242.4357 1251.1637 1271.2192 1273.5854 1305.0037 1322.8429 1339.6978 1345.1292 1346.7621 1360.0132 1380.2412 1449.1543 1460.2591 1464.6934 1473.4884 1480.9332 2128.9271 2968.3604 2982.6075 2992.1403 2994.3977 2999.3731 3037.3649 3037.5309 3041.4452 3052.0059 3055.2821 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