Gaussian 09 GINC-KIMIK2026 CBGUSER 000285849 EM64L-G09RevD.01 28-Mar-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 276.0192999999998 0 1 AuxInfo=1/0/N:14,15,12,13,9,11,6,10,7,8,16,1,4,5,2,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:27BrOOOO1C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHH/rB:;;;;;s2;s3s7;s6s7;s1s6;s8s10;s6;s12;s2;s3;s4s5s13;s9;s11;s12;s13;s14;s14;s14;s15;s15;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31236.inp" -scrdir="/scratch/" chk=000285849.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 000285849 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 79 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 3 3 4 4 5 6 6 6 7 7 8 9 10 11 12 12 13 13 14 14 14 15 15 15 10 7 14 8 15 16 27 16 9 10 12 8 9 11 17 11 18 13 19 16 20 21 22 23 24 25 26 1.9069 1.386 1.4566 1.3846 1.4568 1.3797 0.9947 1.2103 1.4039 1.4048 1.473 1.4154 1.3986 1.401 1.092 1.3947 1.0932 1.3394 1.1016 1.4711 1.0943 1.0936 1.0957 1.0958 1.0957 1.0958 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 16 9 9 10 2 2 8 3 3 7 6 6 7 1 1 6 8 8 10 6 6 13 12 12 16 2 2 2 21 21 22 3 3 3 24 24 25 4 4 5 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 14 15 27 10 12 12 8 9 9 7 11 11 7 17 17 6 11 11 10 18 18 13 19 19 16 20 20 21 22 23 22 23 23 24 25 26 25 26 26 5 13 13 114.1007 114.1914 112.3454 119.0827 120.0853 120.8307 123.1184 116.5601 120.1686 123.3294 116.4845 120.0223 120.0035 120.8462 119.1496 119.673 118.6752 121.6511 119.0357 119.1019 121.8624 122.9165 115.5599 121.5235 120.988 123.5874 115.4201 109.0543 102.0036 110.944 111.3212 111.3702 111.7592 101.9875 110.9876 108.9799 111.7778 111.3273 111.3876 119.4477 109.7735 130.7783 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 7 7 7 15 15 8 8 8 27 27 10 10 12 12 9 9 12 12 9 9 10 10 2 2 9 9 2 2 8 8 3 3 7 7 1 1 6 6 6 6 19 19 12 12 20 20 2 2 2 2 2 3 3 3 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 7 7 14 14 14 8 8 15 15 15 16 16 9 9 9 9 10 10 10 10 12 12 12 12 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 16 16 16 16 8 9 21 22 23 7 11 24 25 26 5 13 7 17 7 17 1 11 1 11 13 19 13 19 3 11 3 11 6 17 6 17 10 18 10 18 8 18 8 18 16 20 16 20 4 5 4 5 -64.4007 120.0954 -68.9779 173.2012 54.0455 -63.6986 120.9618 172.8383 53.65 -69.3734 0.4336 -179.7944 1.013 -179.3007 -178.5805 1.1058 178.1118 -1.5757 -2.2978 178.0147 -53.1725 126.7041 127.2412 -52.8822 7.5665 -177.2516 -177.0855 -1.9036 176.3428 -3.3488 0.6982 -178.9934 176.8581 -3.2233 1.3551 -178.7263 -179.3066 0.7772 0.3839 -179.5323 179.5716 -1.2278 -0.2978 178.9028 178.5623 -1.6999 -0.7004 179.0374 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 127 162 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 27 27 27 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= 6903 NPrTT= 35070 LenC2= 6170 LenP2D= 20505. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 183 RedAO= T EigKep= 3.71D-04 NBF= 183 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 183 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00188 0.00674 0.00942 0.01148 0.01705 0.01849 0.01929 0.01960 0.01987 0.02005 0.02058 0.02081 0.02088 0.02103 0.02123 0.02449 0.02693 0.02787 0.03912 0.06144 0.10047 0.10099 0.10643 0.10701 0.14054 0.15452 0.15983 0.15998 0.15999 0.16000 0.16041 0.16076 0.16162 0.16207 0.17100 0.18074 0.20173 0.22177 0.22922 0.23073 0.24237 0.24370 0.24988 0.24992 0.25030 0.25101 0.26193 0.27165 0.31650 0.33566 0.33978 0.34153 0.34164 0.34233 0.34322 0.34355 0.34399 0.34451 0.34568 0.34715 0.36137 0.37592 0.39180 0.41726 0.42773 0.44224 0.45227 0.45563 0.46849 0.48243 0.48433 0.48920 0.49619 0.57327 0.91864 RFO step: Lambda=-6.27477191D-08. 1 2 0.00124450 0.00000097 0.00000082 0.00000026 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 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 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 3.71587 2.66921 2.80548 2.65202 2.80910 2.66514 1.88060 2.37568 2.69783 2.70035 2.76870 2.70176 2.64839 2.66691 2.06715 2.65750 2.06483 2.58776 2.07429 2.78413 2.06725 2.08992 2.07886 2.08831 2.07832 2.08554 2.08909 1.99636 2.02108 1.89617 2.02855 2.12217 2.13233 2.12937 2.06743 2.08594 2.14862 2.05386 2.07954 2.14083 2.09571 2.04642 2.12194 2.03042 2.13069 2.09929 2.06337 2.12038 2.21035 2.04061 2.03222 2.09902 2.16002 2.02413 1.91908 1.83838 1.93866 1.91977 1.91701 1.92971 1.83442 1.93918 1.91183 1.93624 1.92062 1.91993 2.12311 1.93048 2.22960 -1.15474 2.01939 -1.11080 3.10465 1.01487 -1.03863 2.15532 3.05811 0.96262 -1.16218 -0.00066 3.14106 0.01296 -3.10551 3.13726 0.01879 3.12566 -0.03455 0.00147 3.12445 0.07371 -3.07127 -3.08621 0.05200 0.02792 3.11642 3.13664 -0.05804 -3.14041 -0.02133 0.03288 -3.13122 3.12882 -0.03085 0.03744 -3.12222 3.13356 0.01064 0.00966 -3.11326 -3.13843 0.01035 0.00653 -3.12787 -3.14056 0.00117 -0.00562 3.13611 0.00000 0.00002 0.00002 -0.00001 0.00000 -0.00008 -0.00002 -0.00002 -0.00001 0.00001 -0.00006 -0.00004 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00004 0.00002 -0.00003 0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00002 0.00000 -0.00002 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 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00007 0.00001 -0.00004 0.00001 0.00004 0.00004 0.00000 0.00002 -0.00003 -0.00001 -0.00001 -0.00002 -0.00004 -0.00001 0.00005 -0.00003 -0.00011 -0.00002 -0.00002 -0.00001 -0.00003 0.00000 -0.00001 -0.00002 0.00002 -0.00011 -0.00005 0.00000 -0.00004 0.00004 0.00001 -0.00002 0.00000 -0.00006 0.00002 0.00005 -0.00003 0.00002 0.00002 -0.00008 0.00004 0.00004 -0.00005 0.00003 0.00002 -0.00008 0.00005 0.00003 0.00002 -0.00009 0.00008 -0.00001 0.00000 0.00001 -0.00002 0.00003 -0.00002 0.00003 -0.00002 0.00002 -0.00004 -0.00001 0.00004 -0.00008 0.00009 -0.00001 -0.00013 0.00016 -0.00012 -0.00009 -0.00008 -0.00009 -0.00028 -0.00001 0.00004 -0.00001 -0.00002 0.00002 -0.00010 -0.00047 0.00011 -0.00025 -0.00010 0.00009 -0.00031 -0.00013 -0.00186 -0.00181 -0.00163 -0.00158 0.00018 0.00036 -0.00012 0.00006 -0.00026 0.00010 0.00003 0.00038 0.00009 0.00016 -0.00008 -0.00001 0.00018 0.00011 0.00000 -0.00006 -0.00017 -0.00043 -0.00022 -0.00047 -0.00016 -0.00012 0.00007 0.00011 -0.00001 0.00006 0.00003 -0.00001 0.00000 -0.00015 -0.00005 -0.00004 -0.00006 0.00000 -0.00012 -0.00010 0.00005 0.00005 0.00004 0.00004 -0.00001 -0.00010 0.00007 -0.00005 0.00003 -0.00005 0.00003 -0.00003 0.00004 -0.00003 -0.00005 0.00010 0.00012 0.00009 0.00005 0.00001 -0.00005 0.00005 -0.00010 0.00004 0.00009 -0.00007 -0.00002 -0.00003 0.00010 -0.00007 0.00010 -0.00005 -0.00005 0.00002 -0.00004 0.00002 -0.00004 -0.00015 0.00019 0.00011 -0.00016 0.00004 -0.00007 0.00003 0.00002 -0.00002 0.00008 -0.00006 0.00006 0.00000 -0.00011 -0.00008 -0.00004 0.00016 0.00001 -0.00004 0.00003 -0.00030 -0.00021 -0.00065 -0.00062 -0.00057 0.00072 0.00080 -0.00180 -0.00174 -0.00186 -0.00001 0.00003 -0.00004 0.00027 -0.00007 0.00024 0.00008 -0.00004 0.00011 0.00000 0.00009 -0.00020 0.00006 -0.00024 0.00025 0.00017 0.00016 0.00007 -0.00007 -0.00037 0.00002 -0.00028 -0.00022 -0.00021 -0.00015 -0.00014 0.00003 0.00002 0.00013 0.00012 0.00000 0.00023 0.00030 0.00053 0.00026 0.00030 0.00004 0.00008 0.00001 0.00008 0.00005 0.00006 0.00001 -0.00019 -0.00004 0.00000 -0.00001 0.00000 -0.00010 -0.00013 0.00004 0.00004 0.00002 0.00000 -0.00002 -0.00005 0.00004 -0.00016 0.00002 -0.00007 0.00002 -0.00006 0.00003 -0.00003 -0.00007 0.00012 0.00001 0.00004 0.00004 -0.00003 -0.00001 0.00006 -0.00011 0.00004 0.00003 -0.00005 0.00003 -0.00006 0.00011 -0.00005 0.00002 0.00000 -0.00001 -0.00003 -0.00001 0.00004 -0.00012 -0.00010 0.00023 0.00013 -0.00025 0.00012 -0.00007 0.00004 0.00004 -0.00004 0.00011 -0.00008 0.00009 -0.00003 -0.00009 -0.00013 -0.00006 0.00019 -0.00007 0.00005 0.00002 -0.00043 -0.00005 -0.00077 -0.00071 -0.00065 0.00062 0.00052 -0.00181 -0.00170 -0.00187 -0.00003 0.00005 -0.00014 -0.00019 0.00004 -0.00001 -0.00002 0.00005 -0.00021 -0.00013 -0.00176 -0.00202 -0.00157 -0.00182 0.00043 0.00053 0.00003 0.00013 -0.00032 -0.00027 0.00005 0.00010 -0.00013 -0.00005 -0.00023 -0.00015 0.00020 0.00013 0.00013 0.00006 -0.00017 -0.00019 0.00008 0.00006 0.00010 0.00017 0.00012 0.00019 3.71588 2.66929 2.80553 2.65208 2.80911 2.66495 1.88056 2.37568 2.69781 2.70034 2.76860 2.70163 2.64843 2.66695 2.06717 2.65750 2.06481 2.58770 2.07432 2.78397 2.06726 2.08985 2.07888 2.08825 2.07835 2.08551 2.08903 1.99647 2.02109 1.89621 2.02859 2.12214 2.13232 2.12943 2.06732 2.08598 2.14865 2.05381 2.07957 2.14077 2.09583 2.04638 2.12196 2.03041 2.13068 2.09926 2.06337 2.12042 2.21023 2.04051 2.03245 2.09915 2.15977 2.02425 1.91901 1.83842 1.93869 1.91973 1.91712 1.92963 1.83451 1.93915 1.91175 1.93611 1.92056 1.92013 2.12303 1.93054 2.22962 -1.15517 2.01934 -1.11157 3.10394 1.01422 -1.03800 2.15585 3.05630 0.96092 -1.16405 -0.00069 3.14111 0.01282 -3.10570 3.13730 0.01878 3.12563 -0.03450 0.00126 3.12432 0.07194 -3.07329 -3.08778 0.05017 0.02834 3.11694 3.13667 -0.05791 -3.14074 -0.02160 0.03293 -3.13111 3.12869 -0.03090 0.03722 -3.12237 3.13376 0.01077 0.00979 -3.11320 -3.13860 0.01016 0.00661 -3.12781 -3.14046 0.00134 -0.00550 3.13631 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000016 0.005320 0.001245 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.338254e-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 1 2 2 3 3 4 4 5 6 6 6 7 7 8 9 10 11 12 12 13 13 14 14 14 15 15 15 10 7 14 8 15 16 27 16 9 10 12 8 9 11 17 11 18 13 19 16 20 21 22 23 24 25 26 1.9664 1.4125 1.4846 1.4034 1.4865 1.4103 0.9952 1.2572 1.4276 1.429 1.4651 1.4297 1.4015 1.4113 1.0939 1.4063 1.0927 1.3694 1.0977 1.4733 1.0939 1.1059 1.1001 1.1051 1.0998 1.1036 1.1055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 8 16 9 9 10 2 2 8 3 3 7 6 6 7 1 1 6 8 8 10 6 6 13 12 12 16 2 2 2 21 21 22 3 3 3 24 24 25 4 4 5 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 14 15 27 10 12 12 8 9 9 7 11 11 7 17 17 6 11 11 10 18 18 13 19 19 16 20 20 21 22 23 22 23 23 24 25 26 25 26 26 5 13 13 114.3827 115.7992 108.6424 116.2271 121.5916 122.1736 122.0039 118.4548 119.5153 123.1066 117.6777 119.149 122.6604 120.0755 117.2515 121.5784 116.3342 122.0794 120.2804 118.2227 121.4886 126.6437 116.9184 116.4376 120.2649 123.76 115.9739 109.9552 105.3316 111.0768 109.9945 109.8367 110.5643 105.1044 111.1067 109.5399 110.9383 110.0435 110.0041 121.6451 110.6085 127.7464 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 7 7 7 15 15 8 8 8 27 27 10 10 12 12 9 9 12 12 9 9 10 10 2 2 9 9 2 2 8 8 3 3 7 7 1 1 6 6 6 6 19 19 12 12 20 2 2 2 2 2 3 3 3 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 7 7 14 14 14 8 8 15 15 15 16 16 9 9 9 9 10 10 10 10 12 12 12 12 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 16 16 16 8 9 21 22 23 7 11 24 25 26 5 13 7 17 7 17 1 11 1 11 13 19 13 19 3 11 3 11 6 17 6 17 10 18 10 18 8 18 8 18 16 20 16 20 4 5 4 -66.1616 115.7023 -63.6441 177.8833 58.1477 -59.509 123.491 175.2169 55.1539 -66.5878 -0.0379 179.9695 0.7427 -177.9326 179.7517 1.0765 179.0869 -1.9794 0.0842 179.0178 4.2232 -175.9707 -176.827 2.9791 1.5995 178.5575 179.7163 -3.3257 -179.9324 -1.2219 1.8839 -179.4056 179.268 -1.7674 2.1452 -178.8901 179.5397 0.6095 0.5533 -178.3769 -179.8189 0.5932 0.3742 -179.2137 -179.9409 0.0671 -0.3219 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 276.0192999999998 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16.4353 -4309.3860 -1737.7707 -273.1788 343.5887 -303.0070 51.5300 -23.5366 -11.5864 -29.1299 -1060.1869 -942.5725 -347.4953 -22.3622 21.5743 27.7774 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 0 276.0192999999998 AuxInfo=1/0/N:14,15,12,13,9,11,6,10,7,8,16,1,4,5,2,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:27BrOOOO1C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHH/rB:;;;;;s2;s3s7;s6s7;s1s6;s8s10;s6;s12;s2;s3;s4s5s13;s9;s11;s12;s13;s14;s14;s14;s15;s15;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.194077 0.000000 5.272708 2.945092 0.000000 6.704989 7.194021 8.949919 0.000000 5.144288 7.666391 8.680280 2.330217 0.000000 2.975117 3.750376 4.279113 4.903711 4.403165 0.000000 4.781757 1.412484 2.491062 6.605545 6.693785 2.482277 0.000000 4.222266 2.485899 1.403388 7.582752 7.279341 2.876845 1.429709 0.000000 4.275743 2.417766 3.750946 5.227732 5.323793 1.427628 1.401466 2.445902 0.000000 1.966355 4.229145 3.704461 6.169126 5.272026 1.428963 2.817336 2.443518 2.425522 0.000000 2.880553 3.757374 2.408549 7.381874 6.654659 2.480744 2.449760 1.411269 2.808486 1.406290 0.000000 3.267923 4.940971 5.744141 3.652266 2.939119 1.465135 3.821745 4.341918 2.525119 2.533417 3.827627 0.000000 4.614625 5.271463 6.660508 2.371153 2.453309 2.533126 4.434777 5.271942 3.033777 3.819152 5.010945 1.369381 0.000000 6.936596 1.484597 3.164927 8.124270 8.596032 4.704145 2.435267 3.117489 3.470544 5.034638 4.402737 5.900479 6.252092 0.000000 6.333645 3.081780 1.486510 9.522048 9.460984 5.128722 3.100782 2.448484 4.403879 4.731744 3.538478 6.554802 7.331911 3.487086 0.000000 5.338598 6.729949 8.085263 1.410331 1.257155 3.861530 5.904225 6.687062 4.503868 4.991391 6.289400 2.465657 1.473300 7.679873 8.775011 0.000000 5.162656 2.589510 4.622708 4.618886 5.176873 2.190878 2.136506 3.421739 1.093889 3.429665 3.901771 2.759929 2.736675 3.627491 5.110897 4.166983 0.000000 2.967915 4.635297 2.595233 8.336519 7.415092 3.474895 3.431794 2.155006 3.900941 2.185585 1.092662 4.716703 5.973254 5.135673 3.732645 7.176231 4.994016 0.000000 2.724074 5.893180 6.310033 3.991333 2.579665 2.192634 4.671997 4.939623 3.486411 2.733322 4.136122 1.097665 2.102029 6.804105 7.207331 2.616717 3.841573 4.843116 0.000000 5.410757 4.732295 6.565496 2.471851 3.364488 2.864156 4.162490 5.238282 2.818476 4.278104 5.271322 2.176432 1.093940 5.722859 7.100020 2.186103 2.153048 6.312550 3.108373 0.000000 6.856671 2.132563 3.824854 7.688955 8.178351 4.581699 2.743550 3.529418 3.433749 5.029191 4.608013 5.633090 5.912838 1.105939 4.428531 7.272844 3.477903 5.393122 6.520666 5.400795 0.000000 7.978183 2.068299 3.962533 8.678180 9.372140 5.630825 3.327386 4.072769 4.305579 6.049817 5.414684 6.764248 6.971933 1.100084 3.935324 8.377739 4.271964 6.132184 7.722601 6.315264 1.807011 0.000000 6.821490 2.145980 2.489531 8.893368 9.129619 4.999644 2.719382 2.857137 3.954517 5.015800 4.126534 6.320598 6.870883 1.105087 2.949442 8.313180 4.363569 4.657848 7.118014 6.474595 1.809357 1.812579 0.000000 7.149099 3.889885 2.066709 10.572603 10.497793 6.128746 4.055408 3.328748 5.407167 5.639851 4.350182 7.574593 8.374587 3.948859 1.099798 9.823129 6.101386 4.354445 8.199872 8.136266 4.909233 4.260485 3.206181 0.000000 6.780605 2.366924 2.146913 9.107167 9.311671 5.093488 2.822447 2.719097 4.114490 5.006089 4.007451 6.457129 7.046346 2.889550 1.103622 8.504783 4.615352 4.448948 7.241454 6.659579 3.926354 3.141009 2.650943 1.815225 0.000000 6.118107 3.725148 2.128642 9.539252 9.365734 5.168103 3.515793 2.778857 4.630068 4.682127 3.561576 6.532628 7.354048 4.416983 1.105501 8.745803 5.382126 3.656349 7.107683 7.199465 5.325231 4.875377 3.985837 1.806957 1.809653 0.000000 7.271980 8.184087 9.874672 0.995169 2.391411 5.748217 7.564275 8.494874 6.176365 6.942883 8.210218 4.410152 3.231202 9.102123 10.470528 1.968932 5.604185 9.125332 4.558491 3.456662 8.639835 9.662203 9.860708 11.525266 10.079526 10.457771 0.000000 0.4493691 0.2331872 0.1582603 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= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 6903 NPrTT= 35070 LenC2= 6138 LenP2D= 20358. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 183 RedAO= T EigKep= 3.50D-04 NBF= 183 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 183 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= 178 178 180 180 180 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -738.821616346893 -738.829581278039 -0.007964931146 -738.994367058213 -0.164785780174 -738.938041518284 0.056325539930 -739.071460165271 -0.133418646987 -739.080109086878 -0.008648921607 -739.080587630275 -0.000478543398 -739.080772917803 -0.000185287528 -739.080779549434 -0.000006631631 -739.080780660449 -0.000001111014 -739.080780752947 -0.000000092499 -739.080780764349 -0.000000011402 -739.080780766176 -0.000000001826 -739.080780766359 -0.000000000184 -739.080780766371 -0.000000000011 -739.080780766370 0.000000000000 -739.080780766 16 7.276708829416e+02 -3.746376067431e+03 1.267959058516e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=144969793. IVT= 121267 IEndB= 121267 NGot= 939524096 MDV= 797668964 LenX= 797668964 LenY= 797635034 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= 16836 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.38738569e+00 8.73256395e-01 -2.30128774e-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 35 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.010223620 -0.017718839 -0.002858765 -0.002697286 0.003608811 0.009227558 -0.003402922 -0.000688475 -0.008984308 0.005082916 0.024240272 -0.022060379 0.027642950 -0.046485758 0.048313695 0.013638276 0.001898298 0.001637196 0.007419716 -0.001794263 0.006169240 0.007093873 -0.003733935 -0.006197197 -0.001523285 0.000330213 -0.001511248 -0.006649021 0.001573768 0.003799830 -0.000769990 -0.004259613 -0.002104870 -0.015254796 -0.015370498 0.010417318 0.013658920 0.013563792 -0.005376231 -0.006328568 0.008672266 0.005310602 -0.010968096 0.000340358 -0.005045286 -0.021266715 0.029168333 -0.029404096 -0.000107598 0.000469965 0.001097219 -0.000522501 0.000888136 -0.000335371 0.005009944 0.001523843 -0.003795064 -0.001929821 -0.001492455 -0.000137355 0.002192607 0.003181663 -0.007649460 -0.004882505 0.004625958 -0.006712497 -0.003975264 -0.001468534 -0.004673775 -0.006665717 0.001532065 0.006471583 -0.000936093 0.004064396 0.004313910 -0.001633593 -0.003365487 0.007518720 -0.002449051 -0.003304280 0.002569031 0.048313695 0.011848376 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -739.098627748290 -739.098672048323 -0.000044300033 -739.098671720975 0.000000327347 -739.098672262752 -0.000000541777 -739.098672415243 -0.000000152491 -739.098672432910 -0.000000017667 -739.098672433372 -0.000000000462 -739.098672433442 -0.000000000070 -739.098672433441 0.000000000001 -739.098672433 9 7.268241349881e+02 -3.715825205885e+03 1.253161901746e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=144969793. IVT= 121267 IEndB= 121267 NGot= 939524096 MDV= 797668964 LenX= 797668964 LenY= 797635034 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= 16836 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.805732 -18.805436 -18.800103 -18.759133 -10.033446 -9.989664 -9.983652 -9.980050 -9.957229 -9.956532 -9.949558 -9.935779 -9.934107 -9.933232 -9.926022 -1.008124 -0.986774 -0.965938 -0.927995 -0.818618 -0.760357 -0.749109 -0.703923 -0.691688 -0.654577 -0.636863 -0.609087 -0.581353 -0.546709 -0.513526 -0.488642 -0.480230 -0.459019 -0.446756 -0.429756 -0.424578 -0.418020 -0.409819 -0.407278 -0.396887 -0.394966 -0.391481 -0.373818 -0.363358 -0.359555 -0.344554 -0.331231 -0.323923 -0.318225 -0.288886 -0.285234 -0.269909 -0.263288 -0.253412 -0.244441 -0.230508 -0.226374 -0.212431 -0.112797 -0.061774 -0.057371 -0.036192 0.011802 0.026114 0.037721 0.042185 0.048861 0.053249 0.056393 0.078162 0.091332 0.098623 0.113554 0.118984 0.135377 0.140384 0.147247 0.154334 0.155225 0.158986 0.167592 0.167902 0.174033 0.203802 0.207719 0.218715 0.223570 0.232430 0.238759 0.246921 0.260066 0.268054 0.273858 0.277195 0.287775 0.291714 0.296090 0.309899 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1.683480 1.551726 1.630958 1.633169 1.765062 1.509339 1.731036 1.620054 1.367229 1.609736 1.546484 1.538608 1.266019 1.462853 1.287036 1.369095 2.015689 1.423983 1.212596 1.518798 1.352496 1.193109 1.427098 1.502716 2.081155 1.571049 1.685163 1.341849 1.713786 2.292031 0.840400 1.682974 1.818533 2.421321 1.776029 1.600585 1.664223 1.520427 1.498590 1.914030 1.946175 1.779404 1.740992 1.255866 0.857190 0.301523 0.513813 1.612090 1.320210 1.623174 1.577265 1.202856 2.107624 1.042292 1.228966 2.109049 1.326685 1.829215 1.392754 1.388003 1.526017 1.892211 1.326080 1.415250 1.559951 1.418029 1.090383 1.488440 1.472113 1.518393 1.703627 1.518589 1.860612 1.912846 1.815508 1.761297 1.667294 1.701106 1.477085 1.929914 1.433500 1.540028 1.854550 1.555307 1.718197 2.294441 2.127903 1.753487 1.797890 2.086894 1.906246 1.651493 1.803213 1.228572 1.799676 1.809590 2.023413 2.148384 2.097084 2.145084 2.707569 2.961213 2.618558 2.698693 2.530190 2.660668 2.425429 2.055605 2.255427 2.494054 2.755000 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-0.12377 0.54305 -0.13632 -0.44127 0.19753 -0.13201 -0.16654 0.18832 0.04368 0.28622 -0.20050 -0.07709 -0.02107 0.04431 -0.02789 0.00043 -0.00677 0.03111 -0.03401 0.03405 0.03118 0.02929 -0.02304 -0.00950 -0.00012 0.00206 -0.00332 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.21504 0.78869 1.28913 1.01397 1.35333 0.45707 0.25074 0.54816 0.02273 0.00882 0.01866 1.13234 0.85941 0.94099 0.91770 1.21666 1.09738 1.11052 0.35966 0.31192 0.35256 1.13233 0.85941 0.94161 0.91257 0.99052 1.31678 1.11912 0.21173 0.44777 0.35541 1.13238 0.85936 0.95470 0.89419 1.04162 1.13420 1.26298 0.25863 0.37532 0.52023 1.13254 0.85917 0.97684 0.85347 1.22449 1.11459 1.03388 0.37506 0.29808 0.38042 1.17433 0.81390 0.75341 0.42290 0.91577 0.89559 0.80337 -0.12070 -0.53309 0.19432 1.17440 0.81390 0.76315 0.34371 0.91331 0.79848 0.83478 -0.04259 -0.02035 0.21413 1.17443 0.81391 0.76900 0.34190 0.76980 0.94219 0.82280 -0.02093 -0.03086 0.20754 1.17434 0.81390 0.74818 0.59343 0.91555 0.93871 0.77048 0.16495 0.16578 0.23465 1.17452 0.81385 0.73946 0.76316 0.90371 0.79694 0.81775 0.20035 -0.02937 0.27729 1.17434 0.81398 0.75139 0.55162 0.90845 0.93711 0.78722 -0.00789 0.15409 0.22196 1.17443 0.81390 0.76210 0.54967 0.91455 0.96652 0.71125 0.02016 0.14676 0.20864 1.17434 0.81407 0.75262 0.53569 0.88360 0.94924 0.79187 0.05043 0.10078 0.24803 1.17438 0.81431 0.74697 0.69898 0.88945 0.95672 0.77919 0.16675 0.18989 0.11272 1.17438 0.81431 0.74766 0.70155 0.89746 0.94806 0.78051 0.17000 0.18117 0.11374 1.17465 0.81393 0.80548 0.24310 0.91594 0.79004 0.73178 0.13559 0.06873 0.17296 0.51112 0.23101 0.50729 0.21669 0.50577 0.21486 0.51211 0.23922 0.51223 0.25843 0.51344 0.24952 0.51042 0.23858 0.51334 0.25008 0.50903 0.23020 0.51216 0.25669 0.47406 0.14738 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 Br O O O O C C C C C C C C C C C H H H H H H H H H H H 0.033666 -0.299145 -0.287249 -0.433621 -0.248533 0.680208 0.207069 0.210213 -0.519965 -0.457668 -0.292270 -0.267985 -0.300686 -0.529376 -0.528833 0.147798 0.257865 0.276024 0.279365 0.248674 0.229342 0.237042 0.251004 0.236585 0.260763 0.231149 0.378562 0.00000 -1.70155463e+00 1.04394549e+00 7.65249774e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3249 2.6534 0.1945 5.0777 -93.3064 -103.0672 -102.5617 4.2363 -0.8772 -4.5880 6.3387 -3.4221 -2.9166 4.2363 -0.8772 -4.5880 -62.5509 107.0591 26.0771 -18.9227 110.8963 35.2172 -14.0849 41.4477 -2.1498 13.3225 -4453.6017 -1944.9895 -257.3267 364.5622 -38.7161 8.5161 -56.4144 -20.2901 -54.9095 -1150.7242 -872.7387 -381.6037 -52.9343 14.8958 15.0582 0 -739.0986724 7.6E-9 2.42E-5 4.7126755,-2.5442749,-2.1684006,3.1496204,-0.6521692,-3.4110614 C01 [X(C11H11Br1O4)] -1.7015546 1.0439455 0.076525 @ -0.000010013 -0.000006848 -0.000000448 0.000011284 0.000011721 0.000022583 0.000014687 -0.000039157 0.000014346 -0.000006105 -0.000082511 -0.000011229 -0.000000683 0.000021040 0.000004131 0.000033516 0.000020367 0.000002531 -0.000030127 -0.000067543 -0.000011646 0.000008754 0.000061227 -0.000019309 0.000029221 -0.000010926 0.000015719 0.000045174 -0.000005744 -0.000008758 -0.000008216 -0.000024161 0.000006261 -0.000038256 0.000067161 -0.000008616 0.000027354 -0.000040111 -0.000013086 -0.000011868 -0.000014468 -0.000039694 0.000021453 0.000014908 0.000032316 -0.000000764 0.000070828 0.000004255 -0.000004090 0.000017491 -0.000003673 0.000002940 0.000002874 0.000006777 -0.000008187 -0.000026933 0.000016748 -0.000017310 0.000004685 0.000003612 -0.000007248 0.000003173 0.000020302 -0.000008588 0.000000028 -0.000000690 0.000003462 0.000012124 0.000005807 -0.000008522 0.000008566 0.000000785 -0.000005211 -0.000003992 -0.000015479 -0.000012789 -0.000009528 -0.000024247 -0.000019867 0.000015731 0.000000701 276.0192999999998 AuxInfo=1/0/N:14,15,12,13,9,11,6,10,7,8,16,1,4,5,2,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:27BrOOOO1C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHH/rB:;;;;;s2;s3s7;s6s7;s1s6;s8s10;s6;s12;s2;s3;s4s5s13;s9;s11;s12;s13;s14;s14;s14;s15;s15;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000285849 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H11BrO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.0192999999998 0 1 AuxInfo=1/0/N:14,15,12,13,9,11,6,10,7,8,16,1,4,5,2,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:27BrOOOO1C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHH/rB:;;;;;s2;s3s7;s6s7;s1s6;s8s10;s6;s12;s2;s3;s4s5s13;s9;s11;s12;s13;s14;s14;s14;s15;s15;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18295.inp" -scrdir="/scratch/" chk=000285849-Freq.chk nprocshared=4 mem=3GB #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 000285849 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 79 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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| 0.000115 0.000038 0.030133 0.007265 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.353336e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 996.7404641415 183 423 183 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 27 27 27 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 0 276.0192999999998 AuxInfo=1/0/N:14,15,12,13,9,11,6,10,7,8,16,1,4,5,2,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:27BrOOOO1C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHH/rB:;;;;;s2;s3s7;s6s7;s1s6;s8s10;s6;s12;s2;s3;s4s5s13;s9;s11;s12;s13;s14;s14;s14;s15;s15;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.194076 0.000000 5.272707 2.945092 0.000000 6.704989 7.194021 8.949918 0.000000 5.144288 7.666391 8.680280 2.330217 0.000000 2.975116 3.750377 4.279113 4.903711 4.403166 0.000000 4.781757 1.412484 2.491061 6.605545 6.693786 2.482277 0.000000 4.222266 2.485900 1.403387 7.582753 7.279342 2.876845 1.429709 0.000000 4.275742 2.417766 3.750946 5.227732 5.323793 1.427628 1.401467 2.445902 0.000000 1.966354 4.229145 3.704460 6.169127 5.272026 1.428963 2.817336 2.443518 2.425522 0.000000 2.880552 3.757374 2.408548 7.381874 6.654659 2.480744 2.449760 1.411270 2.808486 1.406290 0.000000 3.267922 4.940971 5.744140 3.652267 2.939120 1.465135 3.821745 4.341918 2.525119 2.533417 3.827627 0.000000 4.614625 5.271463 6.660508 2.371153 2.453310 2.533127 4.434778 5.271942 3.033777 3.819152 5.010945 1.369382 0.000000 6.936596 1.484598 3.164928 8.124270 8.596033 4.704146 2.435267 3.117489 3.470544 5.034638 4.402737 5.900479 6.252092 0.000000 6.333645 3.081781 1.486510 9.522048 9.460985 5.128722 3.100782 2.448483 4.403879 4.731744 3.538478 6.554802 7.331911 3.487086 0.000000 5.338598 6.729949 8.085263 1.410331 1.257155 3.861530 5.904226 6.687063 4.503868 4.991391 6.289400 2.465658 1.473301 7.679874 8.775011 0.000000 5.162656 2.589510 4.622708 4.618886 5.176874 2.190878 2.136507 3.421740 1.093889 3.429666 3.901772 2.759929 2.736675 3.627492 5.110898 4.166983 0.000000 2.967914 4.635297 2.595233 8.336519 7.415092 3.474895 3.431794 2.155006 3.900941 2.185585 1.092662 4.716703 5.973254 5.135674 3.732646 7.176232 4.994017 0.000000 2.724074 5.893180 6.310032 3.991334 2.579666 2.192635 4.671997 4.939623 3.486411 2.733322 4.136122 1.097665 2.102029 6.804105 7.207331 2.616717 3.841574 4.843116 0.000000 5.410757 4.732296 6.565496 2.471851 3.364489 2.864156 4.162491 5.238283 2.818476 4.278105 5.271323 2.176433 1.093940 5.722860 7.100021 2.186104 2.153048 6.312550 3.108374 0.000000 6.856670 2.132563 3.824854 7.688955 8.178351 4.581699 2.743550 3.529419 3.433749 5.029192 4.608014 5.633090 5.912838 1.105939 4.428531 7.272845 3.477903 5.393123 6.520666 5.400795 0.000000 7.978182 2.068298 3.962533 8.678180 9.372140 5.630825 3.327386 4.072769 4.305579 6.049818 5.414685 6.764248 6.971932 1.100084 3.935324 8.377739 4.271964 6.132184 7.722602 6.315264 1.807012 0.000000 6.821489 2.145980 2.489531 8.893368 9.129619 4.999643 2.719381 2.857137 3.954517 5.015800 4.126534 6.320597 6.870882 1.105086 2.949441 8.313180 4.363569 4.657848 7.118013 6.474595 1.809358 1.812580 0.000000 7.149099 3.889886 2.066709 10.572604 10.497793 6.128747 4.055408 3.328748 5.407168 5.639851 4.350183 7.574592 8.374587 3.948860 1.099797 9.823130 6.101386 4.354446 8.199873 8.136266 4.909233 4.260485 3.206181 0.000000 6.780604 2.366924 2.146914 9.107167 9.311671 5.093488 2.822446 2.719098 4.114491 5.006090 4.007452 6.457129 7.046346 2.889550 1.103623 8.504783 4.615353 4.448949 7.241454 6.659580 3.926354 3.141009 2.650943 1.815226 0.000000 6.118107 3.725148 2.128641 9.539252 9.365735 5.168103 3.515793 2.778857 4.630068 4.682127 3.561576 6.532628 7.354048 4.416983 1.105500 8.745804 5.382126 3.656350 7.107684 7.199465 5.325231 4.875376 3.985836 1.806957 1.809653 0.000000 7.271980 8.184086 9.874672 0.995169 2.391412 5.748218 7.564276 8.494874 6.176365 6.942883 8.210218 4.410153 3.231202 9.102123 10.470529 1.968932 5.604185 9.125332 4.558491 3.456662 8.639835 9.662203 9.860707 11.525266 10.079526 10.457771 0.000000 C11H11BrO4 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 0 276.0192999999998 AuxInfo=1/0/N:14,15,12,13,9,11,6,10,7,8,16,1,4,5,2,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:27BrOOOO1C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHH/rB:;;;;;s2;s3s7;s6s7;s1s6;s8s10;s6;s12;s2;s3;s4s5s13;s9;s11;s12;s13;s14;s14;s14;s15;s15;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4493692 0.2331872 0.1582603 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= 6903 NPrTT= 35070 LenC2= 6138 LenP2D= 20358. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 183 RedAO= T EigKep= 3.50D-04 NBF= 183 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 183 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= 180 180 180 180 180 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -738.846683143231 -738.810674611195 0.036008532036 -738.982211588423 -0.171536977228 -738.961067328707 0.021144259716 -739.076829132808 -0.115761804100 -739.097545007291 -0.020715874483 -739.098318051796 -0.000773044505 -739.098682461444 -0.000364409648 -739.098695900339 -0.000013438895 -739.098698627720 -0.000002727381 -739.098698814388 -0.000000186668 -739.098698843833 -0.000000029445 -739.098698852026 -0.000000008194 -739.098698852559 -0.000000000533 -739.098698852572 -0.000000000013 -739.098698852569 0.000000000002 -739.098698853 16 7.268241018611e+02 -3.715825185703e+03 1.253161920848e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=144970093. IVT= 121567 IEndB= 121567 NGot= 402653184 MDV= 260797752 LenX= 260797752 LenY= 260763822 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= 16836 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652727 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=144856774. 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= 16836 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 8.63D-15 1.19D-09 XBig12= 8.58D+02 2.36D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 8.63D-15 1.19D-09 XBig12= 2.45D+02 3.08D+00. 81 vectors produced by pass 2 Test12= 8.63D-15 1.19D-09 XBig12= 1.23D+00 1.49D-01. 81 vectors produced by pass 3 Test12= 8.63D-15 1.19D-09 XBig12= 9.99D-04 4.81D-03. 64 vectors produced by pass 4 Test12= 8.63D-15 1.19D-09 XBig12= 1.56D-07 3.52D-05. 10 vectors produced by pass 5 Test12= 8.63D-15 1.19D-09 XBig12= 1.53D-11 3.87D-07. 2 vectors produced by pass 6 Test12= 8.63D-15 1.19D-09 XBig12= 1.97D-15 3.31D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 400 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 270.878 9.568 180.681 1.410 -0.790 71.992 510.309 34.690 364.861 -1.107 -13.861 108.211 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1305.500S 2018-03-28T13:08:52.000+02:00 -18.80573 -18.80543 -18.80010 -18.75913 -10.03345 -9.98966 -9.98366 -9.98005 -9.95723 -9.95653 -9.94956 -9.93578 -9.93411 -9.93324 -9.92602 -1.00812 -0.98677 -0.96594 -0.92799 -0.81862 -0.76036 -0.74911 -0.70392 -0.69169 -0.65458 -0.63686 -0.60909 -0.58135 -0.54671 -0.51353 -0.48865 -0.48023 -0.45902 -0.44676 -0.42976 -0.42458 -0.41802 -0.40982 -0.40728 -0.39689 -0.39497 -0.39148 -0.37382 -0.36336 -0.35955 -0.34455 -0.33123 -0.32392 -0.31823 -0.28889 -0.28523 -0.26991 -0.26328 -0.25341 -0.24444 -0.23051 -0.22637 -0.21243 -0.11280 -0.06177 -0.05737 -0.03619 0.01180 0.02611 0.03772 0.04219 0.04887 0.05329 0.05643 0.07816 0.09133 0.09862 0.11355 0.11898 0.13537 0.14039 0.14725 0.15433 0.15522 0.15898 0.16759 0.16790 0.17402 0.20380 0.20772 0.21872 0.22356 0.23241 0.23875 0.24692 0.26005 0.26806 0.27385 0.27717 0.28776 0.29171 0.29609 0.30990 0.32031 0.33063 0.33963 0.34666 0.35500 0.35638 0.36832 0.37776 0.38297 0.40471 0.40717 0.41397 0.41864 0.42477 0.42834 0.43476 0.45988 0.46582 0.47448 0.48123 0.51127 0.51914 0.53238 0.54428 0.55950 0.58051 0.58640 0.60406 0.60980 0.65171 0.66519 0.68372 0.72498 0.74789 0.75608 0.77628 0.78509 0.80145 0.80649 0.82112 0.83087 0.85575 0.87810 0.90308 0.90840 0.92708 0.93163 0.95330 0.99013 1.00014 1.02213 1.04289 1.06152 1.06880 1.09168 1.10666 1.11721 1.12542 1.16092 1.17581 1.18427 1.24787 1.32248 1.33721 1.42268 1.56692 1.70293 1.70923 1.74339 7.97121 22.23999 22.41646 22.48800 22.49460 22.52029 22.56102 22.58348 22.64454 22.69765 22.72207 22.77327 41.45777 41.52904 41.53741 41.54770 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 Br O O O O C C C C C C C C C C C H H H H H H H H H H H 0.033734 -0.299084 -0.287252 -0.433614 -0.248527 0.680067 0.206986 0.210293 -0.519876 -0.457717 -0.292337 -0.267911 -0.300724 -0.529415 -0.528815 0.147803 0.257881 0.276034 0.279328 0.248692 0.229351 0.237048 0.251016 0.236576 0.260767 0.231140 0.378558 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Br O O O O C C C C C C C C C C C 0.033734 -0.299084 -0.287252 -0.055056 -0.248527 0.680067 0.206986 0.210293 -0.261995 -0.457717 -0.016303 0.011417 -0.052032 0.187999 0.199668 0.147803 0.00000 1.79007440e+00 -8.86220792e-01 2.45862237e-02 2.70878461e+02 9.56787029e+00 1.80681305e+02 1.40995371e+00 -7.90362880e-01 7.19915394e+01 -5.1689 0.0007 0.0009 0.0009 3.6348 4.8804 30.3506 42.1446 58.1365 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 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 30.3251 42.1274 58.1322 67.0608 99.1860 114.3533 138.1139 142.5436 157.4667 164.4641 178.9537 189.4127 206.7580 252.1405 262.1125 288.0587 299.4643 373.1689 439.7316 446.5527 479.0307 508.3270 553.4070 579.8717 602.9676 623.4028 655.6970 706.5613 717.8992 739.4767 760.2718 883.2686 887.0185 895.1025 905.2297 939.3819 946.7832 998.1555 1020.6864 1052.3705 1111.5904 1112.7803 1116.8140 1147.7655 1158.7523 1168.4877 1227.1804 1243.6314 1256.0772 1305.9062 1334.8511 1355.3462 1385.0757 1423.6286 1439.4908 1457.6732 1459.0350 1469.4839 1475.1953 1487.0611 1530.0133 1597.6122 1627.8722 1647.1069 2976.0893 2983.7858 3072.5303 3084.1173 3127.3457 3127.7740 3133.5299 3163.2655 3167.6064 3179.3854 3525.2971 6.7119 5.3275 4.4418 7.0304 4.7723 2.7421 2.9717 1.3831 1.4470 1.7849 3.6053 6.4913 4.9767 8.5912 5.4845 4.5190 7.2123 4.6926 4.7915 4.6441 4.3103 5.8577 4.5604 1.3717 5.6246 5.5443 3.2016 6.6810 6.9543 2.8795 5.9002 1.6728 1.7756 3.4625 2.0989 5.5482 8.2592 3.4260 1.1858 2.1737 1.5077 1.3553 1.9523 1.4327 1.6664 1.7448 1.3592 1.3425 3.4921 1.8127 2.2974 3.2387 5.5703 1.2303 1.3145 1.0579 1.1650 2.1880 1.0869 1.0538 8.3663 6.8766 8.0812 5.8582 1.0306 1.0307 1.1048 1.1041 1.0902 1.1026 1.1036 1.0918 1.0901 1.0928 1.0641 0.0036 0.0056 0.0088 0.0186 0.0277 0.0211 0.0334 0.0166 0.0211 0.0284 0.0680 0.1372 0.1253 0.3218 0.2220 0.2209 0.3811 0.3850 0.5459 0.5456 0.5828 0.8918 0.8229 0.2718 1.2048 1.2695 0.8110 1.9651 2.1117 0.9277 2.0094 0.7689 0.8231 1.6345 1.0134 2.8846 4.3620 2.0111 0.7279 1.4183 1.0976 0.9888 1.4347 1.1120 1.3183 1.4036 1.2060 1.2233 3.2462 1.8214 2.4119 3.5053 6.2962 1.4692 1.6048 1.3244 1.4612 2.7837 1.3936 1.3730 11.5392 10.3410 12.6173 9.3640 5.3783 5.4066 6.1449 6.1877 6.2822 6.3553 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