Gaussian 09 GINC-KIMIK2034 CBGUSER 000238434 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 384.06579999999985 0 1 AuxInfo=1/0/N:9,12,14,13,16,8,6,10,7,11,15,17,1,2,5,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:25BrBrSSO1C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s3s6;s6;s6;s5s8;s4s10;s7;s12;s11;s1s3s13;s14;s2s4s16;s8;s9;s9;s9;s12;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32210.inp" -scrdir="/scratch/" chk=000238434.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 000238434 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 79 79 32 32 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 78.9183361 31.9720718 31.9720718 15.9949146 12.0000000 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 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 3 4 4 5 6 6 6 7 8 8 9 9 9 10 11 12 12 13 13 14 14 16 16 15 17 7 15 11 17 10 7 8 9 12 10 18 19 20 21 11 14 13 22 15 23 16 24 17 25 1.8684 1.8712 1.7428 1.7459 1.7324 1.7376 1.2206 1.463 1.351 1.488 1.3667 1.4724 1.0929 1.1014 1.0975 1.1104 1.4743 1.3692 1.442 1.0831 1.3635 1.084 1.4368 1.0832 1.3686 1.083 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 11 7 7 8 3 3 6 6 6 10 6 6 6 19 19 20 5 5 8 4 4 10 7 7 13 12 12 15 11 11 16 1 1 3 14 14 17 2 2 4 3 4 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 15 17 8 9 9 6 12 12 10 18 18 19 20 21 20 21 21 8 11 11 10 14 14 13 22 22 15 23 23 16 24 24 3 13 13 17 25 25 4 16 16 92.4628 92.2053 120.0835 115.1696 124.7442 119.9775 110.3702 129.6497 124.6758 120.2197 115.1036 110.9968 113.0104 111.9439 107.7246 105.286 107.4753 124.4758 118.421 117.1028 116.389 111.0024 132.6085 113.4834 124.8185 121.6964 112.9982 121.9324 125.0693 113.0437 125.1196 121.8367 122.5493 126.7666 110.684 112.6752 122.3372 124.9875 122.8662 126.0605 111.0732 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 15 15 7 7 17 17 11 11 8 8 9 9 7 7 9 9 7 7 7 8 8 8 3 3 6 6 6 6 18 18 5 5 8 8 4 4 10 10 7 7 22 22 12 12 23 23 11 11 24 24 14 14 25 25 3 3 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 7 7 15 15 11 11 17 17 7 7 7 7 8 8 8 8 9 9 9 9 9 9 12 12 12 12 10 10 10 10 11 11 11 11 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 6 12 1 13 10 14 2 16 3 12 3 12 10 18 10 18 19 20 21 19 20 21 13 22 13 22 5 11 5 11 4 14 4 14 16 24 16 24 15 23 15 23 1 3 1 3 17 25 17 25 2 4 2 4 179.6767 0.2091 -179.8464 0.0261 -179.9223 -0.0402 -179.9665 0.0365 47.0047 -133.6435 -133.5774 45.7743 -178.9408 1.4195 1.7005 -177.9393 -87.7055 33.4444 154.9672 91.6814 -147.1687 -25.6459 -0.3857 -179.9179 -179.7867 0.6811 1.6269 -178.5983 -178.7168 1.0579 0.6546 -179.1958 -179.1343 1.0153 0.034 -179.9253 179.8904 -0.0689 0.4197 -179.6353 179.9683 -0.0867 179.6193 -0.2465 -0.3237 179.8105 -0.0067 179.9945 179.9542 -0.0446 179.9794 -0.0237 -0.0218 179.975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 131 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 37477 LenC2= 6800 LenP2D= 21499. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 204 RedAO= T EigKep= 1.08D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00131 0.00487 0.00661 0.01113 0.01594 0.01626 0.01707 0.01719 0.01866 0.01918 0.01960 0.02030 0.02067 0.02151 0.02246 0.02247 0.02286 0.02686 0.03096 0.03411 0.07071 0.07519 0.14104 0.15821 0.15985 0.16001 0.16012 0.16097 0.16152 0.16211 0.19733 0.20259 0.20672 0.22654 0.23159 0.23462 0.24363 0.24617 0.24684 0.24994 0.25007 0.25035 0.25300 0.27156 0.29467 0.29965 0.30931 0.31200 0.32484 0.33544 0.33905 0.34292 0.34509 0.34569 0.35473 0.35549 0.35612 0.35679 0.35808 0.36480 0.38421 0.39100 0.47573 0.48410 0.49308 0.51104 0.53116 0.65480 0.88161 RFO step: Lambda=-2.94571421D-08. 1 2 3 0.00135171 0.00000105 0.00000000 0.00000063 0.00000003 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 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 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 3.62601 3.62832 3.46138 3.39967 3.43612 3.39593 2.42622 2.76242 2.61663 2.87154 2.64252 2.78968 2.07386 2.09083 2.09035 2.07516 2.79720 2.64082 2.71190 2.06323 2.61972 2.06194 2.71081 2.06409 2.62599 2.06229 1.56861 1.55505 2.10579 2.01966 2.15774 2.13526 1.91287 2.23506 2.22787 2.05047 2.00485 1.92780 1.92866 1.92481 1.87527 1.90202 1.90434 2.18323 2.06887 2.03109 2.03158 1.93751 2.31410 2.01248 2.13408 2.13662 1.96443 2.16568 2.15307 1.99722 2.15431 2.13165 2.09630 2.22050 1.96638 1.95723 2.16835 2.15760 2.09934 2.20607 1.97777 3.14126 0.00049 3.14158 -0.00045 -3.14158 0.00035 3.14148 -0.00025 0.00957 -3.13301 -3.13316 0.00745 -3.13979 0.00185 0.00303 -3.13852 -1.05013 1.02256 3.12953 2.09029 -2.12020 -0.01323 -0.00044 3.14134 -3.14115 0.00063 -0.00023 3.14116 3.14132 -0.00048 -0.00093 3.14024 3.14085 -0.00116 -0.00038 3.14096 -3.14157 -0.00023 0.00011 -3.14120 3.14152 0.00021 3.14141 0.00029 -0.00047 -3.14159 0.00019 -3.14124 -3.14115 0.00061 3.14154 0.00009 -0.00022 3.14152 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00004 0.00003 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00003 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00005 -0.00005 -0.00004 -0.00002 -0.00003 -0.00001 -0.00004 0.00001 0.00002 0.00001 0.00001 0.00002 0.00000 0.00005 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00005 -0.00005 0.00000 0.00002 0.00001 -0.00002 0.00009 -0.00001 -0.00008 0.00000 -0.00001 0.00002 -0.00006 0.00013 -0.00009 0.00006 -0.00001 -0.00004 -0.00003 0.00001 0.00002 -0.00001 0.00004 -0.00002 0.00000 -0.00004 0.00005 -0.00001 0.00004 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00004 0.00005 0.00002 -0.00002 0.00000 -0.00014 -0.00007 0.00001 0.00013 0.00003 -0.00002 0.00002 -0.00001 -0.00045 -0.00052 -0.00045 -0.00053 0.00000 -0.00005 0.00001 -0.00004 0.00123 0.00115 0.00105 0.00122 0.00114 0.00104 0.00001 0.00000 0.00008 0.00007 0.00035 0.00041 0.00039 0.00046 0.00015 0.00022 0.00010 0.00016 0.00004 0.00002 -0.00002 -0.00004 0.00009 -0.00002 0.00010 -0.00001 -0.00002 -0.00014 0.00009 -0.00004 -0.00004 -0.00002 -0.00003 -0.00001 0.00000 0.00003 -0.00002 0.00001 0.00007 0.00004 -0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00006 0.00000 0.00004 -0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00003 0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00003 0.00000 0.00002 -0.00001 0.00002 -0.00002 -0.00009 0.00002 0.00007 0.00002 -0.00004 -0.00001 -0.00006 0.00012 -0.00003 0.00002 0.00002 -0.00003 0.00003 0.00001 -0.00004 0.00000 -0.00003 0.00004 -0.00003 0.00003 0.00001 -0.00001 0.00002 -0.00001 0.00004 -0.00007 0.00004 0.00000 0.00001 0.00000 0.00003 -0.00005 0.00001 0.00004 0.00021 -0.00002 0.00002 0.00016 -0.00008 0.00007 -0.00002 0.00034 0.00014 0.00041 0.00020 0.00012 0.00008 0.00005 0.00001 -0.00035 -0.00044 -0.00051 -0.00028 -0.00037 -0.00044 -0.00040 -0.00006 -0.00022 0.00013 0.00143 0.00115 0.00147 0.00119 0.00044 0.00074 0.00071 0.00101 0.00016 0.00017 -0.00013 -0.00011 0.00043 0.00019 0.00009 -0.00016 -0.00020 -0.00025 0.00004 0.00000 -0.00017 -0.00007 -0.00019 -0.00009 0.00001 0.00011 -0.00010 0.00000 0.00008 0.00006 -0.00004 -0.00005 -0.00006 -0.00004 -0.00004 0.00003 -0.00001 0.00000 0.00000 0.00003 -0.00001 0.00001 0.00004 -0.00001 0.00008 0.00004 0.00003 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00003 -0.00005 0.00002 0.00001 0.00003 -0.00004 0.00000 0.00001 -0.00001 0.00002 -0.00005 0.00001 -0.00012 0.00026 -0.00012 0.00007 0.00001 -0.00008 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00001 -0.00004 -0.00001 0.00005 -0.00002 0.00006 -0.00004 0.00004 -0.00008 0.00004 -0.00001 -0.00003 0.00005 0.00005 -0.00006 0.00001 -0.00010 0.00014 -0.00001 0.00015 0.00019 -0.00009 0.00009 -0.00003 -0.00010 -0.00039 -0.00004 -0.00033 0.00013 0.00004 0.00006 -0.00003 0.00088 0.00071 0.00054 0.00094 0.00077 0.00060 -0.00039 -0.00006 -0.00014 0.00019 0.00178 0.00155 0.00187 0.00164 0.00060 0.00096 0.00080 0.00117 0.00019 0.00020 -0.00016 -0.00015 0.00052 0.00017 0.00019 -0.00016 -0.00022 -0.00039 0.00013 -0.00004 -0.00021 -0.00008 -0.00022 -0.00009 0.00001 0.00013 -0.00012 0.00001 3.62609 3.62838 3.46134 3.39962 3.43606 3.39589 2.42618 2.76245 2.61662 2.87154 2.64252 2.78971 2.07385 2.09084 2.09039 2.07515 2.79728 2.64085 2.71193 2.06324 2.61973 2.06194 2.71083 2.06409 2.62600 2.06230 1.56859 1.55506 2.10582 2.01961 2.15776 2.13527 1.91290 2.23502 2.22787 2.05048 2.00484 1.92782 1.92861 1.92482 1.87515 1.90228 1.90422 2.18331 2.06887 2.03101 2.03159 1.93752 2.31407 2.01247 2.13408 2.13664 1.96440 2.16566 2.15313 1.99720 2.15437 2.13161 2.09634 2.22042 1.96642 1.95722 2.16832 2.15765 2.09940 2.20601 1.97778 3.14116 0.00063 3.14157 -0.00030 -3.14138 0.00025 3.14157 -0.00027 0.00947 -3.13339 -3.13320 0.00712 -3.13967 0.00188 0.00309 -3.13854 -1.04925 1.02327 3.13007 2.09123 -2.11943 -0.01263 -0.00083 3.14128 -3.14129 0.00082 0.00155 -3.14047 -3.14000 0.00116 -0.00033 3.14120 -3.14153 0.00001 -0.00019 3.14116 3.14146 -0.00038 0.00063 -3.14103 -3.14148 0.00005 3.14119 -0.00010 -0.00034 3.14155 -0.00002 -3.14132 -3.14136 0.00052 3.14155 0.00022 -0.00034 3.14152 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000010 0.005376 0.001352 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.597854e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 3 4 4 5 6 6 6 7 8 8 9 9 9 10 11 12 12 13 13 14 14 16 16 15 17 7 15 11 17 10 7 8 9 12 10 18 19 20 21 11 14 13 22 15 23 16 24 17 25 1.9188 1.92 1.8317 1.799 1.8183 1.797 1.2839 1.4618 1.3847 1.5196 1.3984 1.4762 1.0974 1.1064 1.1062 1.0981 1.4802 1.3975 1.4351 1.0918 1.3863 1.0911 1.4345 1.0923 1.3896 1.0913 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 11 7 7 8 3 3 6 6 6 10 6 6 6 19 19 20 5 5 8 4 4 10 7 7 13 12 12 15 11 11 16 1 1 3 14 14 17 2 2 4 3 4 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 15 17 8 9 9 6 12 12 10 18 18 19 20 21 20 21 21 8 11 11 10 14 14 13 22 22 15 23 23 16 24 24 3 13 13 17 25 25 4 16 16 89.8746 89.0978 120.653 115.7179 123.6291 122.3414 109.5993 128.0592 127.6476 117.4831 114.8693 110.455 110.5038 110.2834 107.4449 108.9779 109.1104 125.09 118.5373 116.3727 116.4009 111.0111 132.5879 115.3068 122.2736 122.4196 112.5538 124.0842 123.362 114.4325 123.4329 122.1346 120.1092 127.2253 112.6655 112.1409 124.2375 123.6217 120.2836 126.3988 113.3177 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 15 15 7 7 17 17 11 11 8 8 9 9 7 7 9 9 7 7 7 8 8 8 3 3 6 6 6 6 18 18 5 5 8 8 4 4 10 10 7 7 22 22 12 12 23 23 11 11 24 24 14 14 25 3 3 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 7 7 15 15 11 11 17 17 7 7 7 7 8 8 8 8 9 9 9 9 9 9 12 12 12 12 10 10 10 10 11 11 11 11 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 6 12 1 13 10 14 2 16 3 12 3 12 10 18 10 18 19 20 21 19 20 21 13 22 13 22 5 11 5 11 4 14 4 14 16 24 16 24 15 23 15 23 1 3 1 3 17 25 17 25 2 4 2 179.9809 0.028 179.9993 -0.0255 -179.9991 0.0199 179.9934 -0.0142 0.5483 -179.5081 -179.5168 0.4269 -179.8969 0.1058 0.1735 -179.8238 -60.1679 58.5886 179.3091 119.7649 -121.4786 -0.7581 -0.0251 179.9854 -179.9745 0.0359 -0.0132 -180.0248 -180.0159 -0.0275 -0.0532 179.9228 -180.0424 -0.0664 -0.0215 179.9637 180.0015 -0.0133 0.0062 -179.9773 -180.0042 0.0122 179.9895 0.0165 -0.0268 180.0002 0.011 -179.9795 -179.9744 0.035 179.9969 0.005 -0.0125 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 384.06579999999985 AuxInfo=1/0/N:9,12,14,13,16,8,6,10,7,11,15,17,1,2,5,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:25BrBrSSO1C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s3s6;s6;s6;s5s8;s4s10;s7;s12;s11;s1s3s13;s14;s2s4s16;s8;s9;s9;s9;s12;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.332536 0.000000 3.170041 9.492557 0.000000 10.145115 3.170085 7.071326 0.000000 8.525164 6.031667 5.391925 2.865407 0.000000 5.739250 8.130185 2.779480 5.229205 2.934026 0.000000 4.356911 9.251415 1.742764 6.516793 4.390138 1.462996 0.000000 6.296099 6.847506 3.210102 4.085543 2.385900 1.351023 2.438677 0.000000 6.716786 8.705842 3.961907 5.603077 2.837859 1.488048 2.491265 2.516156 0.000000 7.739847 5.710179 4.614532 2.728518 1.220558 2.501387 3.830514 1.472449 3.037043 0.000000 8.444492 4.342700 5.413543 1.732371 2.318629 3.788958 4.942193 2.513858 4.502566 1.474255 0.000000 4.153121 10.410924 2.561912 7.661795 5.420179 2.561268 1.366736 3.639532 3.122975 4.973638 6.115383 0.000000 2.898180 11.379193 2.566924 8.784143 6.702382 3.776560 2.349027 4.710075 4.466880 6.137013 7.152975 1.441978 0.000000 8.231230 4.147425 5.436467 2.564373 3.636468 4.437147 5.298602 3.086980 5.447248 2.604057 1.369183 6.460702 7.299165 0.000000 1.868352 11.066949 1.745941 8.643643 6.811665 3.945382 2.519333 4.641699 4.896973 6.102207 6.962370 2.339814 1.363486 6.945789 0.000000 9.513328 2.896426 6.808420 2.569509 4.621749 5.844656 6.735342 4.494865 6.767328 3.791799 2.340798 7.889215 8.710256 1.436848 8.318622 0.000000 10.531268 1.871187 7.650826 1.737588 4.416421 6.286521 7.382371 4.987694 6.950178 3.920376 2.500397 8.547394 9.511679 2.335328 9.216298 1.368595 0.000000 5.859485 6.739777 2.925203 4.350290 3.299085 2.122706 2.654114 1.092860 3.500355 2.174364 2.627734 3.839607 4.655827 2.670995 4.376304 4.101980 4.874332 0.000000 7.227450 8.979137 4.660586 5.891963 3.174361 2.145215 2.996024 3.064872 1.101420 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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|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.13848 -88.13571 -18.75424 -9.99741 -9.98471 -9.98253 -9.95228 -9.95088 -9.94439 -9.93315 -9.92961 -9.92869 -9.92681 -9.91784 -9.89313 -7.74281 -7.73991 -5.76483 -5.76179 -5.75921 -5.75602 -5.75396 -5.75129 -0.98460 -0.85866 -0.85789 -0.79403 -0.78781 -0.76085 -0.70280 -0.70094 -0.69902 -0.66727 -0.64805 -0.59205 -0.55743 -0.52118 -0.51952 -0.50506 -0.49339 -0.46364 -0.46040 -0.42499 -0.40932 -0.40316 -0.39196 -0.38973 -0.38725 -0.38197 -0.37550 -0.37039 -0.36328 -0.35708 -0.35212 -0.33346 -0.32547 -0.32280 -0.30009 -0.29560 -0.27722 -0.27611 -0.25784 -0.24854 -0.24670 -0.22488 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-0.49513 0.37292 0.22230 -0.31730 -0.40385 -1.18059 -0.89760 -0.29493 -2.16677 -0.80121 0.69262 -1.93487 -0.00063 3.25072 0.01459 2.25473 -0.01540 -0.00268 -0.00434 -0.09771 0.13707 0.05665 0.03912 0.01792 0.15819 -0.35158 -0.62777 -0.08173 0.06653 -0.06128 -0.00633 0.01831 0.03221 0.01579 -0.00869 -0.04999 -0.05132 -0.08999 -0.00198 0.01831 0.03730 0.05815 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 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.21397 0.80517 1.19477 1.19556 1.27658 0.36705 0.38196 0.42698 0.01953 0.01267 0.01738 1.21435 0.80593 0.92016 1.38227 1.36263 0.14265 0.50413 0.52602 0.00975 0.02378 0.01375 0.74105 1.22732 0.97811 1.00632 1.09395 0.84677 1.79494 1.80098 1.80111 0.21057 0.20981 0.20944 0.66628 0.74067 0.74740 0.39702 0.61064 0.56671 0.74107 1.22730 0.97844 1.00590 1.10022 0.84275 1.79205 1.79893 1.80567 0.21096 0.20952 0.20909 0.62881 0.72388 0.80046 0.26818 0.44874 0.77343 1.13243 0.85925 0.97042 0.84660 1.33397 1.08318 0.99381 0.44222 0.20128 0.35223 1.17443 0.81378 0.76276 0.37917 0.92239 0.91197 0.73803 -0.11624 -0.20637 0.17190 1.17430 0.81380 0.74561 0.64990 0.94094 0.84471 0.85208 0.05349 0.17218 0.03253 1.17431 0.81387 0.74876 0.55282 0.90993 0.93066 0.80664 0.01230 0.17830 0.26364 1.17414 0.81426 0.72269 0.74023 0.96639 0.86828 0.92217 0.24334 0.15199 0.21485 1.17448 0.81372 0.79093 0.25925 0.93879 0.86877 0.72597 -0.05342 0.06202 0.13720 1.17432 0.81379 0.74667 0.68615 0.85807 0.92828 0.85571 -0.04586 -0.00442 0.29977 1.17434 0.81410 0.75188 0.49693 0.87328 0.85199 0.91076 0.03582 0.18356 0.18456 1.17436 0.81417 0.75639 0.43345 0.92090 0.83650 0.87506 0.15088 0.09331 -0.00983 1.17435 0.81403 0.75309 0.52317 0.93006 0.91831 0.78245 0.12030 0.05161 0.20929 1.17436 0.81410 0.74044 0.76289 0.82870 0.87014 0.90640 0.12680 0.18159 0.13935 1.17435 0.81412 0.75511 0.44568 0.88625 0.93914 0.80864 -0.07112 0.09227 0.21611 1.17437 0.81406 0.74294 0.77084 0.82998 0.89951 0.87039 -0.04011 0.16530 0.31944 0.51703 0.25394 0.50494 0.25744 0.51101 0.25359 0.49500 0.20477 0.51473 0.21593 0.51281 0.22189 0.51581 0.22043 0.51334 0.21826 1.9760 -2.0718 0.8307 2.9811 -126.8375 -131.0543 -130.8144 9.9245 7.8345 2.3149 2.7312 -1.4855 -1.2457 9.9245 7.8345 2.3149 81.7409 104.3510 55.6795 27.5024 16.2997 33.0146 43.2042 46.1126 7.3110 7.2702 -12197.6386 -1559.3381 -559.6893 395.5433 233.0888 456.6060 -272.5449 89.6286 -278.9431 -2348.1925 -2203.6014 -350.5788 -39.6163 22.5168 120.0047 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 384.06579999999985 AuxInfo=1/0/N:9,12,14,13,16,8,6,10,7,11,15,17,1,2,5,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:25BrBrSSO1C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s3s6;s6;s6;s5s8;s4s10;s7;s12;s11;s1s3s13;s14;s2s4s16;s8;s9;s9;s9;s12;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.244228 0.000000 3.222058 9.283719 0.000000 10.243741 3.224250 7.057623 0.000000 8.757276 6.160365 5.588708 2.944970 0.000000 5.849283 8.264143 2.890808 5.375128 3.060397 0.000000 4.449201 9.336981 1.831684 6.639934 4.512923 1.461811 0.000000 6.374581 6.923446 3.167780 4.168925 2.450875 1.384659 2.473480 0.000000 6.928470 8.908540 4.257114 5.787555 2.970133 1.519555 2.524631 2.560635 0.000000 7.834486 5.803705 4.616285 2.809064 1.283901 2.567802 3.883074 1.476235 3.129386 0.000000 8.426223 4.424088 5.247785 1.818314 2.378074 3.840055 4.966545 2.512293 4.595767 1.480213 0.000000 4.211321 10.707382 2.651197 7.927752 5.566860 2.571504 1.398361 3.799203 2.995290 5.129936 6.310790 0.000000 2.970185 11.609294 2.660908 9.018157 6.861415 3.805237 2.393844 4.850022 4.421782 6.276372 7.307046 1.435075 0.000000 8.076508 4.205143 5.079058 2.661076 3.726771 4.475333 5.294234 3.095626 5.535994 2.635066 1.397460 6.691200 7.464513 0.000000 1.918802 11.078846 1.799026 8.763808 6.993153 4.002053 2.564592 4.705123 5.014003 6.181319 6.973214 2.346778 1.386298 6.875451 0.000000 9.298330 2.963783 6.419451 2.671579 4.722715 5.890166 6.726768 4.506038 6.875669 3.833405 2.380970 8.124303 8.869998 1.434498 8.217932 0.000000 10.419670 1.920024 7.399297 1.797049 4.510546 6.367901 7.417715 5.014738 7.096065 3.967953 2.536286 8.790626 9.691842 2.343368 9.188546 1.389613 0.000000 5.826589 6.787718 2.632103 4.426022 3.368547 2.127016 2.651649 1.097441 3.532680 2.178599 2.616243 4.049763 4.824635 2.656239 4.367238 4.082787 4.873635 0.000000 6.981555 9.590234 4.568044 6.478280 3.674998 2.169865 2.811625 3.276556 1.106419 3.879560 5.316544 2.952434 4.339827 6.229777 5.085722 7.566793 7.791742 4.168486 0.000000 6.963166 9.610758 4.555433 6.498401 3.692517 2.170293 2.800733 3.286295 1.106166 3.895549 5.333669 2.936506 4.321650 6.244868 5.068459 7.583636 7.810974 4.176889 1.783698 0.000000 7.901995 8.244007 5.049938 5.046878 2.114103 2.161448 3.454338 2.669949 1.098126 2.669085 4.133761 4.079737 5.497158 5.271965 6.003203 6.501851 6.519279 3.758251 1.794513 1.795787 0.000000 5.163193 11.155067 3.708587 8.213515 5.600881 2.891513 2.185848 4.255891 2.724043 5.411816 6.731106 1.091814 2.220700 7.298823 3.370731 8.729357 9.259022 4.735129 2.488456 2.474002 3.808351 0.000000 3.206945 12.691499 3.713811 10.059261 7.798541 4.771597 3.419349 5.891764 5.181349 7.292717 8.369589 2.237197 1.091130 8.554059 2.185420 9.960875 10.772928 5.910706 4.979081 4.960197 6.277603 2.631956 0.000000 7.089913 5.154592 4.221622 3.719619 4.248534 4.205028 4.743769 2.920112 5.478718 3.006239 2.197255 6.131724 6.740596 1.092272 6.016187 2.217589 3.367625 2.132651 6.136014 6.147816 5.433117 6.863611 7.830141 0.000000 9.456843 3.197262 6.797904 3.723811 5.777935 6.676179 7.357217 5.309825 7.774347 4.817946 3.409863 8.750851 9.361498 2.238378 8.573343 1.091319 2.191211 4.714998 8.449990 8.465951 7.481349 9.442297 10.449104 2.629589 0.000000 0.5407061 0.0616594 0.0553673 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= 200 200 200 200 200 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 37477 LenC2= 6769 LenP2D= 21332. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 204 RedAO= T EigKep= 1.20D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 199 199 199 199 199 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -1358.79128383274 -1358.22405356942 0.567230263327 -1358.50864904198 -0.284595472563 -1358.84034534905 -0.331696307071 -1359.20176680029 -0.361421451240 -1359.20805852406 -0.006291723775 -1359.22112872663 -0.013070202562 -1359.22337331661 -0.002244589980 -1359.22360236949 -0.000229052881 -1359.22363702632 -0.000034656831 -1359.22364632241 -0.000009296091 -1359.22364708491 -0.000000762499 -1359.22364728214 -0.000000197227 -1359.22364731587 -0.000000033736 -1359.22364731804 -0.000000002170 -1359.22364731824 -0.000000000202 -1359.22364731831 -0.000000000067 -1359.22364731830 0.000000000010 -1359.22364732 18 1.337975975702e+03 -5.647451843510e+03 1.722552583217e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077861. IVT= 145896 IEndB= 145896 NGot= 939524096 MDV= 720753696 LenX= 720753696 LenY= 720711639 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 7.77399982e-01 -8.15122550e-01 3.26817115e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 35 35 16 16 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.012050193 -0.013169764 -0.011742233 -0.018713574 0.000428875 -0.001301781 -0.020336478 -0.018030543 -0.041666465 -0.026942581 0.049452979 0.007469432 -0.014508943 0.081546975 0.016152760 0.018385180 0.002835286 0.001856736 -0.016039435 0.009478067 0.006973828 -0.020629321 -0.014252911 -0.006411682 -0.007798345 0.024465197 -0.000062328 0.010094745 -0.067316697 -0.013648646 0.024143097 0.001347166 0.001515776 0.024006426 -0.000737909 0.010321729 0.003086183 0.013176623 0.023714701 -0.007096143 -0.024546675 -0.005271118 0.003776885 -0.000767081 0.003578730 0.017963644 -0.020041606 -0.002370754 0.000019342 -0.007968280 -0.001506236 0.003606030 -0.001844985 0.000202366 0.000740105 0.000443751 0.004947177 0.005925514 -0.002786429 -0.000206152 0.003556449 -0.005603203 0.003166451 -0.001874309 0.004004487 0.004621463 0.005140110 -0.002211742 0.001051484 0.004894630 -0.002909798 -0.000190499 -0.003449403 -0.004991780 -0.001194737 0.081546975 0.018010678 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1359.25128821068 -1359.25132223623 -0.000034025548 -1359.25132230187 -0.000000065638 -1359.25132234138 -0.000000039508 -1359.25132247867 -0.000000137291 -1359.25132248211 -0.000000003438 -1359.25132248244 -0.000000000337 -1359.25132248249 -0.000000000049 -1359.25132248252 -0.000000000026 -1359.25132248254 -0.000000000020 -1359.25132248 10 1.336735344665e+03 -5.603434924346e+03 1.701283650775e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077861. IVT= 145896 IEndB= 145896 NGot= 939524096 MDV= 720753696 LenX= 720753696 LenY= 720711639 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 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 O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.145328 -88.139706 -18.751220 -9.999768 -9.999215 -9.993459 -9.964911 -9.959622 -9.955512 -9.941830 -9.941054 -9.940221 -9.937302 -9.925107 -9.897021 -7.746698 -7.740404 -5.768958 -5.764037 -5.762500 -5.757712 -5.757590 -5.751788 -0.943933 -0.843302 -0.836128 -0.787978 -0.776212 -0.755300 -0.703294 -0.698551 -0.697022 -0.663963 -0.644586 -0.594500 -0.555981 -0.521465 -0.513214 -0.503600 -0.490701 -0.462761 -0.457751 -0.420790 -0.405818 -0.396308 -0.391432 -0.387553 -0.378769 -0.377789 -0.373246 -0.366644 -0.360188 -0.355382 -0.344527 -0.336939 -0.327034 -0.321542 -0.306273 -0.289324 -0.281506 -0.274857 -0.264573 -0.253159 -0.247813 -0.222853 -0.211315 -0.208517 -0.128108 -0.086200 -0.073516 -0.065640 -0.042561 -0.033390 -0.018545 -0.015237 0.016245 0.022933 0.035301 0.042248 0.044928 0.048108 0.050194 0.055188 0.058590 0.063285 0.086120 0.102337 0.109626 0.120629 0.139290 0.147293 0.155052 0.158535 0.170848 0.183763 0.193745 0.205209 0.222709 0.234713 0.236456 0.245930 0.260376 0.271185 0.273203 0.283531 0.287196 0.292859 0.301495 0.308927 0.314491 0.326655 0.327635 0.339533 0.347622 0.354286 0.357614 0.358569 0.364904 0.373545 0.381866 0.384139 0.389527 0.391820 0.395779 0.404259 0.418855 0.419275 0.434884 0.439347 0.443882 0.445938 0.452893 0.457693 0.458763 0.468864 0.479982 0.493449 0.509348 0.513097 0.518211 0.530856 0.562629 0.573329 0.589375 0.591726 0.611966 0.615140 0.633237 0.648330 0.653824 0.712513 0.730494 0.763615 0.767414 0.795104 0.835687 0.853063 0.864600 0.883658 0.903586 0.917702 0.929211 0.937445 0.957989 0.989075 1.026108 1.059102 1.067042 1.067505 1.091340 1.136193 1.165382 1.234327 1.249619 1.305612 1.319955 1.370846 1.437615 1.675960 5.069687 5.075288 5.108333 5.114147 5.220119 5.248803 7.351001 7.466616 7.814752 7.874320 22.280961 22.389982 22.421252 22.461515 22.522766 22.551844 22.616611 22.632891 22.659827 22.710810 22.722543 22.772417 41.548912 191.721744 191.768358 121.095765 121.095850 29.117413 15.957048 15.955945 15.956921 15.953810 15.955816 15.953180 15.955233 15.954736 15.954500 15.955205 15.952824 15.954740 18.392385 18.393278 17.453662 17.460155 17.455195 17.471198 17.461250 17.471578 2.573510 1.553052 1.564594 0.962289 0.856080 1.393003 2.014668 2.023385 1.656817 1.628270 1.525091 1.651878 1.631506 1.559063 1.574362 1.492780 1.197372 1.245228 1.416541 1.334871 1.506244 0.962357 1.318369 1.356527 1.112704 1.440458 1.694472 1.038294 1.552822 1.641048 1.253856 1.486265 1.953032 1.804563 0.899584 0.944346 0.829567 0.830810 1.157329 1.667954 1.661041 1.403541 1.284857 2.385581 1.692494 1.646834 1.667392 1.639926 1.662595 1.902919 1.987605 1.518966 1.572156 1.700287 1.322725 0.502169 0.230789 0.359675 0.238495 0.742351 1.868690 1.100867 1.227230 1.470419 1.124535 1.164326 1.226178 0.988017 1.794427 1.245412 1.067116 1.467587 1.298537 1.363983 1.758601 1.274863 1.191891 1.516825 1.287526 1.274719 2.024703 1.259175 1.367023 1.370710 1.484886 1.364013 1.506562 1.371591 1.539535 1.568758 1.505031 1.805533 1.497406 1.704808 1.531738 1.795368 1.502680 1.657562 2.086315 2.128414 2.328507 1.811373 1.410669 2.248297 1.519070 1.095823 1.514040 2.481249 1.075134 1.547640 2.438551 2.312448 2.661584 1.513994 2.466330 2.240194 2.448484 2.535087 2.629252 2.597890 2.550023 3.092232 2.838760 2.423145 2.484995 2.106638 2.026835 2.128861 1.927211 2.420791 2.678719 2.537054 2.552594 2.707454 2.753190 2.814508 3.126212 2.885563 3.004990 2.810890 3.045503 3.017528 2.846284 3.011587 2.691835 2.834847 3.010032 2.820529 2.646862 2.884450 3.079421 2.813969 2.727373 2.835271 2.865060 5.169173 13.836215 13.834338 13.882893 13.883214 13.868418 13.868829 23.834972 28.252891 9.457503 4.944278 57.404552 57.399652 57.403409 57.409972 57.405094 57.404440 57.395804 57.398317 57.385576 57.389252 57.386932 57.396266 105.844221 495.331341 495.386430 1.336735344665D+03 PT3201.300S 2018-01-11T13:37:50.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Br Br S S O C C C C C C C C C C C C H H H H H H H H 0.088374 0.094575 0.350910 0.434601 -0.215374 0.448178 -0.279540 -0.391215 -0.818326 0.282302 -0.312471 -0.277205 -0.045186 -0.276663 -0.544764 -0.060554 -0.546721 0.229029 0.237621 0.235401 0.300237 0.269341 0.265302 0.263751 0.268398 0.00000 -9.99346 -9.96491 -9.95962 -9.95551 -9.94183 -9.94105 -9.94022 -9.93730 -9.92511 -9.89702 -7.74670 -7.74040 -5.76896 -5.76404 -5.76250 -5.75771 -5.75759 -5.75179 -0.94393 -0.84330 -0.83613 -0.78798 -0.77621 -0.75530 -0.70329 -0.69855 -0.69702 -0.66396 -0.64459 -0.59450 -0.55598 -0.52147 -0.51321 -0.50360 -0.49070 -0.46276 -0.45775 -0.42079 -0.40582 -0.39631 -0.39143 -0.38755 -0.37877 -0.37779 -0.37325 -0.36664 -0.36019 -0.35538 -0.34453 -0.33694 -0.32703 -0.32154 -0.30627 -0.28932 -0.28151 -0.27486 -0.26457 -0.25316 -0.24781 -0.22285 -0.21131 -0.20852 -0.12811 -0.08620 -0.07352 -0.06564 -0.04256 -0.03339 -0.01855 -0.01524 0.01624 0.02293 0.03530 0.04225 0.04493 0.04811 0.05019 0.05519 0.05859 0.06329 0.08612 0.10234 0.10963 0.12063 0.13929 0.14729 0.15505 0.15854 0.17085 0.18376 0.19374 0.20521 0.22271 0.23471 0.23646 0.24593 0.26038 0.27119 0.27320 0.28353 0.28720 0.29286 0.30150 0.30893 0.31449 0.32666 0.32763 0.33953 0.34762 0.35429 0.35761 0.35857 0.36490 0.37354 0.38187 0.38414 0.38953 0.39182 0.39578 0.40426 0.41885 0.41928 0.43488 0.43935 0.44388 0.44594 0.45289 0.45769 0.45876 0.46886 0.47998 0.49345 0.50935 0.51310 0.51821 0.53086 0.56263 0.57333 0.58938 0.59173 0.61197 0.61514 0.63324 0.64833 0.65382 0.71251 0.73049 0.76361 0.76741 0.79510 0.83569 0.85306 0.86460 0.88366 0.90359 0.91770 0.92921 0.93745 0.95799 0.98908 1.02611 1.05910 1.06704 1.06751 1.09134 1.13619 1.16538 1.23433 1.24962 1.30561 1.31995 1.37085 1.43762 1.67596 5.06969 5.07529 5.10833 5.11415 5.22012 5.24880 7.35100 7.46662 7.81475 7.87432 22.28096 22.38998 22.42125 22.46151 22.52277 22.55184 22.61661 22.63289 22.65983 22.71081 22.72254 22.77242 41.54891 191.72174 191.76836 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 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|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.14533 -88.13971 -18.75122 -9.99977 -9.99922 -9.99346 -9.96491 -9.95962 -9.95551 -9.94183 -9.94105 -9.94022 -9.93730 -9.92511 -9.89702 -7.74670 -7.74040 -5.76896 -5.76404 -5.76250 -5.75771 -5.75759 -5.75179 -0.94393 -0.84330 -0.83613 -0.78798 -0.77621 -0.75530 -0.70329 -0.69855 -0.69702 -0.66396 -0.64459 -0.59450 -0.55598 -0.52147 -0.51321 -0.50360 -0.49070 -0.46276 -0.45775 -0.42079 -0.40582 -0.39631 -0.39143 -0.38755 -0.37877 -0.37779 -0.37325 -0.36664 -0.36019 -0.35538 -0.34453 -0.33694 -0.32703 -0.32154 -0.30627 -0.28932 -0.28151 -0.27486 -0.26457 -0.25316 -0.24781 -0.22285 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1.79762 -0.10056 -0.00010 0.00011 0.15541 0.03396 0.08227 0.03773 -0.02512 -0.17830 -0.43515 -0.49892 -0.08512 0.06907 -0.04189 -0.00739 0.01325 0.01482 0.02272 -0.01617 -0.04499 -0.06865 -0.08653 -0.00130 0.01242 0.05756 -0.04045 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 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.21612 0.79877 1.24281 1.07327 1.33624 0.40790 0.27780 0.50885 0.02052 0.01143 0.01431 1.21594 0.79802 0.91769 1.37637 1.35893 0.15576 0.51436 0.52921 0.00858 0.02256 0.01532 0.74108 1.22727 0.97887 1.00581 1.09642 0.85941 1.79274 1.79610 1.80589 0.21112 0.21052 0.20942 0.63409 0.67839 0.79795 0.39330 0.48198 0.79832 0.74112 1.22722 0.97950 1.00540 1.10669 0.86295 1.79136 1.79734 1.80498 0.21131 0.21017 0.20946 0.61592 0.69673 0.78705 0.32260 0.48364 0.76347 1.13254 0.85916 0.97413 0.87430 1.31957 1.03862 1.00342 0.45480 0.24159 0.36075 1.17449 0.81379 0.76377 0.38951 0.91340 0.88923 0.74127 -0.09082 -0.22713 0.12219 1.17444 0.81379 0.74318 0.70342 0.94419 0.79615 0.83110 0.00694 -0.02616 0.25371 1.17432 0.81390 0.74605 0.58854 0.90352 0.91030 0.81423 0.03412 0.14742 0.26196 1.17415 0.81427 0.72079 0.75330 0.97692 0.86032 0.90976 0.28224 0.15480 0.18623 1.17456 0.81376 0.78543 0.31520 0.92227 0.84013 0.73094 -0.04332 0.06093 0.14597 1.17445 0.81382 0.74373 0.70623 0.82258 0.90085 0.84812 -0.02415 0.02053 0.26718 1.17437 0.81406 0.75319 0.54032 0.89347 0.92376 0.79834 -0.01345 0.16352 0.22574 1.17438 0.81416 0.75639 0.45977 0.94922 0.86461 0.80639 0.13051 -0.08677 0.17496 1.17438 0.81405 0.75437 0.53696 0.92935 0.89419 0.78728 0.11221 0.05699 0.19805 1.17453 0.81404 0.74324 0.78390 0.80374 0.85490 0.86477 0.13017 0.05116 0.28592 1.17438 0.81415 0.75597 0.46072 0.88019 0.92122 0.81730 -0.08260 0.09551 0.20946 1.17454 0.81403 0.74377 0.79412 0.80301 0.86948 0.84847 0.00172 0.17250 0.30143 0.51770 0.28431 0.50630 0.26184 0.50659 0.26217 0.49934 0.18017 0.51102 0.21583 0.50828 0.22708 0.51173 0.23125 0.50850 0.22534 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Br Br S S O C C C C C C C C C C C C H H H H H H H H 0.091988 0.087253 0.281318 0.383097 -0.258865 0.510305 -0.240771 -0.394359 -0.832785 0.254137 -0.273353 -0.273332 -0.043624 -0.257841 -0.506378 -0.046294 -0.523058 0.197998 0.231862 0.231239 0.320489 0.273151 0.264644 0.257019 0.266160 0.00000 1.26322022e+00 -7.41699600e-01 -1.63810135e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2108 -1.8852 -0.4164 3.7465 -122.0494 -130.3574 -135.2304 13.0689 6.7575 3.0091 7.1630 -1.1450 -6.0180 13.0689 6.7575 3.0091 159.8635 156.9318 -11.4955 50.9247 51.2504 -1.2325 38.9980 63.5229 -17.1564 8.0835 -11966.9081 -2038.5082 -426.0227 634.2827 -132.6973 571.3150 -241.3559 -275.1786 -272.9001 -2379.0132 -2257.2494 -419.2070 -12.4999 -70.3987 203.0320 0 -1359.2513225 4.014E-9 1.927E-5 5.3254921,-0.851261,-4.4742311,9.7163915,5.0240316,2.2371626 C01 [X(C12H8Br2O1S2)] 1.2632202 -0.7416996 -0.1638101 @ 0.000018915 -0.000012997 -0.000003755 -0.000012880 -0.000007623 -0.000003004 -0.000009809 0.000006884 0.000002798 0.000010957 -0.000000319 -0.000001104 0.000002027 -0.000032093 -0.000021777 -0.000042679 0.000021205 0.000016879 0.000037887 -0.000039602 0.000001165 0.000013844 -0.000043861 -0.000023738 -0.000030950 0.000025485 0.000013966 0.000003227 0.000062786 0.000038635 -0.000036846 0.000022501 -0.000002899 -0.000013187 0.000026579 -0.000028589 0.000026174 -0.000023746 0.000023685 0.000015524 -0.000023894 0.000007099 -0.000029542 0.000026214 -0.000003162 0.000001238 -0.000006804 -0.000010213 0.000009494 0.000008717 0.000013439 0.000002738 0.000011828 -0.000008730 0.000021019 -0.000001527 -0.000001669 0.000020492 -0.000005103 -0.000001260 0.000004598 -0.000011388 -0.000010959 -0.000006347 0.000003371 0.000001501 0.000000827 -0.000002095 -0.000002497 -0.000003325 -0.000003611 0.000003027 -0.000003394 -0.000000908 0.000001163 384.06579999999985 AuxInfo=1/0/N:9,12,14,13,16,8,6,10,7,11,15,17,1,2,5,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:25BrBrSSO1C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s3s6;s6;s6;s5s8;s4s10;s7;s12;s11;s1s3s13;s14;s2s4s16;s8;s9;s9;s9;s12;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000238434 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C12H8Br2OS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 384.06579999999985 0 1 AuxInfo=1/0/N:9,12,14,13,16,8,6,10,7,11,15,17,1,2,5,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:25BrBrSSO1C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s3s6;s6;s6;s5s8;s4s10;s7;s12;s11;s1s3s13;s14;s2s4s16;s8;s9;s9;s9;s12;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16710.inp" -scrdir="/scratch/" chk=000238434-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 000238434 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 79 79 32 32 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 78.9183361 31.9720718 31.9720718 15.9949146 12.0000000 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 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000147 0.000039 0.027843 0.011230 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.511092e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1206.1646041747 204 454 204 67 67 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 384.06579999999985 AuxInfo=1/0/N:9,12,14,13,16,8,6,10,7,11,15,17,1,2,5,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:25BrBrSSO1C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s3s6;s6;s6;s5s8;s4s10;s7;s12;s11;s1s3s13;s14;s2s4s16;s8;s9;s9;s9;s12;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.244228 0.000000 3.222058 9.283719 0.000000 10.243741 3.224250 7.057623 0.000000 8.757276 6.160365 5.588709 2.944971 0.000000 5.849284 8.264142 2.890808 5.375127 3.060397 0.000000 4.449201 9.336980 1.831684 6.639934 4.512923 1.461812 0.000000 6.374581 6.923446 3.167781 4.168925 2.450876 1.384659 2.473480 0.000000 6.928470 8.908540 4.257114 5.787555 2.970134 1.519554 2.524631 2.560636 0.000000 7.834486 5.803705 4.616285 2.809064 1.283902 2.567801 3.883073 1.476234 3.129386 0.000000 8.426222 4.424088 5.247784 1.818315 2.378074 3.840054 4.966544 2.512292 4.595767 1.480213 0.000000 4.211320 10.707381 2.651197 7.927752 5.566860 2.571504 1.398361 3.799203 2.995289 5.129935 6.310790 0.000000 2.970185 11.609294 2.660908 9.018157 6.861416 3.805238 2.393844 4.850022 4.421782 6.276372 7.307046 1.435075 0.000000 8.076508 4.205142 5.079058 2.661076 3.726771 4.475333 5.294234 3.095626 5.535994 2.635067 1.397461 6.691200 7.464513 0.000000 1.918801 11.078847 1.799026 8.763808 6.993155 4.002054 2.564593 4.705124 5.014004 6.181319 6.973214 2.346778 1.386298 6.875452 0.000000 9.298330 2.963783 6.419451 2.671578 4.722715 5.890165 6.726768 4.506037 6.875669 3.833405 2.380970 8.124302 8.869998 1.434498 8.217932 0.000000 10.419669 1.920024 7.399297 1.797049 4.510546 6.367900 7.417714 5.014737 7.096065 3.967954 2.536286 8.790625 9.691842 2.343367 9.188546 1.389612 0.000000 5.826589 6.787718 2.632104 4.426022 3.368548 2.127015 2.651649 1.097441 3.532680 2.178599 2.616243 4.049763 4.824635 2.656239 4.367239 4.082787 4.873634 0.000000 6.981555 9.590233 4.568044 6.478280 3.674998 2.169865 2.811625 3.276556 1.106418 3.879560 5.316543 2.952434 4.339827 6.229777 5.085722 7.566793 7.791742 4.168485 0.000000 6.963166 9.610758 4.555433 6.498401 3.692517 2.170292 2.800733 3.286295 1.106166 3.895549 5.333668 2.936507 4.321650 6.244867 5.068460 7.583635 7.810973 4.176889 1.783698 0.000000 7.901995 8.244007 5.049939 5.046879 2.114104 2.161448 3.454338 2.669950 1.098126 2.669086 4.133761 4.079737 5.497159 5.271966 6.003204 6.501851 6.519279 3.758251 1.794513 1.795787 0.000000 5.163192 11.155067 3.708587 8.213515 5.600881 2.891513 2.185848 4.255891 2.724042 5.411816 6.731105 1.091815 2.220700 7.298823 3.370731 8.729357 9.259021 4.735128 2.488456 2.474002 3.808351 0.000000 3.206944 12.691499 3.713811 10.059261 7.798541 4.771597 3.419349 5.891765 5.181348 7.292716 8.369589 2.237197 1.091130 8.554059 2.185419 9.960875 10.772927 5.910706 4.979081 4.960197 6.277603 2.631956 0.000000 7.089913 5.154592 4.221622 3.719618 4.248534 4.205028 4.743769 2.920112 5.478719 3.006239 2.197255 6.131724 6.740596 1.092271 6.016187 2.217589 3.367624 2.132651 6.136014 6.147815 5.433118 6.863611 7.830141 0.000000 9.456844 3.197262 6.797905 3.723811 5.777936 6.676179 7.357217 5.309825 7.774348 4.817947 3.409864 8.750851 9.361499 2.238378 8.573344 1.091320 2.191211 4.714999 8.449990 8.465952 7.481350 9.442297 10.449104 2.629590 0.000000 C12H8Br2OS2 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 0 384.06579999999985 AuxInfo=1/0/N:9,12,14,13,16,8,6,10,7,11,15,17,1,2,5,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:25BrBrSSO1C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s3s6;s6;s6;s5s8;s4s10;s7;s12;s11;s1s3s13;s14;s2s4s16;s8;s9;s9;s9;s12;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.5407062 0.0616594 0.0553673 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= 7750 NPrTT= 37477 LenC2= 6769 LenP2D= 21332. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 204 RedAO= T EigKep= 1.20D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 199 199 199 199 199 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -1358.82796008178 -1358.05758244714 0.770377634639 -1358.27425584646 -0.216673399321 -1358.94043587048 -0.666180024022 -1359.21015290262 -0.269717032143 -1359.21782011468 -0.007667212059 -1359.24707726785 -0.029257153173 -1359.25047626480 -0.003398996944 -1359.25117659930 -0.000700334499 -1359.25122606304 -0.000049463738 -1359.25125227752 -0.000026214479 -1359.25125646244 -0.000004184926 -1359.25125708242 -0.000000619973 -1359.25125716219 -0.000000079775 -1359.25125719919 -0.000000036999 -1359.25125720179 -0.000000002598 -1359.25125720196 -0.000000000170 -1359.25125720196 -0.000000000004 -1359.25125720195 0.000000000009 -1359.25125720 19 1.336735258699e+03 -5.603434464025e+03 1.701283343949e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078189. IVT= 146224 IEndB= 146224 NGot= 402653184 MDV= 183882456 LenX= 183882456 LenY= 183840399 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652726 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222939836. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 77 vectors produced by pass 0 Test12= 1.18D-14 1.28D-09 XBig12= 1.75D+03 3.68D+01. AX will form 77 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.18D-14 1.28D-09 XBig12= 3.91D+02 3.63D+00. 75 vectors produced by pass 2 Test12= 1.18D-14 1.28D-09 XBig12= 2.40D+00 4.25D-01. 75 vectors produced by pass 3 Test12= 1.18D-14 1.28D-09 XBig12= 5.03D-03 8.51D-03. 70 vectors produced by pass 4 Test12= 1.18D-14 1.28D-09 XBig12= 1.74D-06 1.73D-04. 21 vectors produced by pass 5 Test12= 1.18D-14 1.28D-09 XBig12= 1.22D-10 1.60D-06. 2 vectors produced by pass 6 Test12= 1.18D-14 1.28D-09 XBig12= 1.17D-14 1.79D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 395 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 250.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 458.725 10.391 220.971 0.218 0.069 71.915 853.505 10.035 524.298 0.814 0.037 106.993 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1431.600S 2018-01-11T13:44:00.000+01:00 -88.14532 -88.13972 -18.75122 -9.99976 -9.99921 -9.99346 -9.96490 -9.95962 -9.95552 -9.94183 -9.94106 -9.94022 -9.93731 -9.92511 -9.89703 -7.74669 -7.74041 -5.76895 -5.76403 -5.76251 -5.75771 -5.75760 -5.75180 -0.94394 -0.84330 -0.83613 -0.78798 -0.77622 -0.75530 -0.70329 -0.69856 -0.69702 -0.66396 -0.64459 -0.59450 -0.55598 -0.52146 -0.51322 -0.50360 -0.49070 -0.46276 -0.45775 -0.42079 -0.40582 -0.39631 -0.39143 -0.38756 -0.37878 -0.37779 -0.37325 -0.36664 -0.36019 -0.35538 -0.34453 -0.33694 -0.32704 -0.32154 -0.30627 -0.28933 -0.28151 -0.27485 -0.26458 -0.25316 -0.24782 -0.22286 -0.21131 -0.20852 -0.12811 -0.08620 -0.07351 -0.06565 -0.04256 -0.03339 -0.01854 -0.01524 0.01624 0.02293 0.03530 0.04224 0.04493 0.04809 0.05020 0.05519 0.05859 0.06328 0.08612 0.10233 0.10961 0.12062 0.13928 0.14729 0.15505 0.15853 0.17083 0.18376 0.19374 0.20521 0.22270 0.23468 0.23643 0.24590 0.26037 0.27112 0.27319 0.28354 0.28718 0.29285 0.30149 0.30889 0.31448 0.32663 0.32763 0.33952 0.34763 0.35428 0.35760 0.35856 0.36492 0.37354 0.38187 0.38414 0.38952 0.39181 0.39578 0.40424 0.41889 0.41928 0.43484 0.43933 0.44382 0.44594 0.45290 0.45772 0.45876 0.46889 0.47998 0.49344 0.50937 0.51313 0.51822 0.53088 0.56262 0.57334 0.58937 0.59173 0.61197 0.61517 0.63326 0.64833 0.65385 0.71253 0.73051 0.76362 0.76740 0.79510 0.83569 0.85306 0.86460 0.88368 0.90359 0.91772 0.92922 0.93744 0.95800 0.98906 1.02610 1.05905 1.06702 1.06749 1.09133 1.13618 1.16536 1.23432 1.24958 1.30556 1.31995 1.37084 1.43761 1.67599 5.06969 5.07530 5.10836 5.11417 5.22012 5.24879 7.35099 7.46662 7.81474 7.87431 22.28096 22.38998 22.42125 22.46151 22.52276 22.55184 22.61661 22.63289 22.65982 22.71080 22.72254 22.77242 41.54891 191.72174 191.76836 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Br Br S S O C C C C C C C C C C C C H H H H H H H H 0.091953 0.087258 0.281181 0.383150 -0.258900 0.510240 -0.240588 -0.394480 -0.832775 0.254254 -0.273457 -0.273400 -0.043673 -0.257873 -0.506292 -0.046272 -0.523007 0.198056 0.231871 0.231257 0.320499 0.273177 0.264639 0.257035 0.266146 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 17 Br Br S S O C C C C C C C C C C C C 0.091953 0.087258 0.281181 0.383150 -0.258900 0.510240 -0.240588 -0.196423 -0.049148 0.254254 -0.273457 -0.000223 0.220967 -0.000838 -0.506292 0.219873 -0.523007 0.00000 1.34475767e+00 -6.02635225e-01 1.11262320e-02 4.58725356e+02 1.03906683e+01 2.20971062e+02 2.18193983e-01 6.89874163e-02 7.19154292e+01 -6.8297 -4.7809 -0.6660 -0.0018 0.0006 0.0008 19.7393 26.3308 30.8225 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.7013 26.2675 30.8177 51.8845 70.2651 95.5545 98.6651 137.1941 141.8190 153.8691 201.4939 234.1219 237.7893 245.5220 276.2712 299.4370 334.9393 369.6423 411.3499 432.4234 460.9609 486.7607 529.2450 552.0333 571.2177 584.6371 635.7069 638.0011 674.6392 691.4623 707.8138 803.1990 807.4306 808.3953 874.9757 878.2188 899.9160 902.0478 914.9152 925.8050 998.7622 1041.9836 1046.8001 1085.0390 1087.1267 1194.7032 1203.0032 1225.3801 1266.7705 1303.5193 1320.1359 1387.4658 1394.0870 1445.1098 1446.5360 1464.4439 1495.5241 1505.8542 1531.2759 1537.9754 1602.3728 2980.0040 3057.4106 3116.7580 3124.5573 3176.5911 3183.8502 3199.8419 3203.5783 6.3447 6.6523 18.7296 6.4998 5.1009 14.5391 14.8805 1.2508 3.0913 15.3921 11.0355 9.9133 6.9385 7.2704 5.8141 8.1915 8.1114 5.0956 6.4208 5.8027 6.2667 7.5576 3.0119 3.1190 7.5529 2.8087 10.6964 7.2541 6.8849 7.1712 3.7079 1.3116 1.2584 5.3114 1.6826 4.6142 1.4385 1.4227 5.5647 6.1789 4.1893 1.6248 1.5029 1.5971 1.5967 1.8695 1.4428 1.9359 3.2409 3.3342 4.1778 1.2224 1.7206 1.7151 7.1042 2.8926 1.0481 4.9060 5.4908 5.4013 5.2779 1.0385 1.0967 1.0878 1.0983 1.0915 1.0910 1.0998 1.0998 0.0015 0.0027 0.0105 0.0103 0.0148 0.0782 0.0853 0.0139 0.0366 0.2147 0.2640 0.3201 0.2312 0.2582 0.2615 0.4327 0.5361 0.4102 0.6401 0.6393 0.7845 1.0550 0.4971 0.5600 1.4520 0.5656 2.5468 1.7397 1.8463 2.0201 1.0945 0.4985 0.4834 2.0451 0.7590 2.0968 0.6864 0.6820 2.7444 3.1203 2.4621 1.0394 0.9703 1.1078 1.1118 1.5721 1.2302 1.7127 3.0642 3.3379 4.2898 1.3865 1.9702 2.1103 8.7584 3.6550 1.3812 6.5546 7.5857 7.5275 7.9844 5.4334 6.0400 6.2259 6.3174 6.4891 6.5160 6.6345 6.6504 3.9628 0.1058 0.0445 0.0199 0.0396 0.9126 0.5162 2.8031 0.4939 0.0430 1.8679 3.7147 0.6626 0.9187 0.6423 19.4922 4.0699 11.6793 4.5657 3.3516 32.1406 11.2600 0.4451 0.0227 4.0418 1.3511 0.9227 16.8364 0.6524 5.9059 4.6307 69.5018 47.3338 63.1581 32.9146 11.6357 0.0039 0.3078 65.9239 53.5314 56.8301 0.7483 1.6792 2.8685 59.6735 27.6021 11.7090 180.4844 42.6389 58.1138 42.6107 46.8824 40.8983 361.8273 535.4895 33.1268 19.6043 68.9058 24.7895 49.7536 597.9727 33.6795 14.1833 15.3210 7.3000 6.7573 3.7084 1.3664 0.9814 35 35 16 16 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 0.06 0.00 0.00 -0.01 0.00 0.00 0.09 0.00 0.00 0.20 0.00 0.00 0.22 0.00 0.00 -0.06 0.00 0.00 -0.09 0.00 0.00 0.01 0.00 0.00 -0.13 0.00 0.00 0.08 0.00 0.00 0.00 0.00 0.00 -0.22 0.00 0.00 -0.20 0.00 0.00 -0.24 0.00 0.00 -0.04 0.00 0.00 -0.28 0.00 0.00 -0.06 0.00 0.00 0.03 0.03 0.04 -0.17 -0.02 -0.04 -0.17 0.00 0.00 -0.11 0.00 0.00 -0.33 0.00 0.00 -0.29 0.00 0.00 -0.41 0.00 0.00 -0.45 0.00 0.00 0.03 0.00 0.00 0.12 0.00 0.00 -0.15 0.00 0.00 0.03 0.00 0.00 -0.10 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 -0.15 0.00 0.00 0.09 0.00 0.00 -0.15 0.00 0.00 -0.17 0.00 0.00 0.19 0.00 0.00 0.21 0.00 0.00 -0.30 0.00 0.00 0.05 0.00 0.00 -0.25 0.00 0.00 -0.06 0.00 0.00 -0.22 -0.05 -0.07 0.15 0.05 0.07 0.15 0.00 0.00 0.06 0.00 0.00 0.30 0.00 0.00 0.35 0.00 0.00 -0.44 0.00 0.00 -0.33 0.26 0.14 0.00 -0.20 0.17 0.00 0.13 -0.11 0.01 -0.03 -0.03 0.00 0.00 -0.20 0.01 -0.03 -0.20 0.00 0.00 -0.13 0.00 -0.02 -0.22 0.00 -0.07 -0.20 0.00 -0.02 -0.20 0.00 -0.06 -0.16 0.00 -0.05 -0.04 -0.01 0.01 0.05 -0.01 -0.16 -0.16 0.00 0.12 0.02 0.00 -0.22 -0.07 0.00 -0.15 0.01 0.00 -0.01 -0.22 0.01 -0.08 -0.18 -0.01 -0.08 -0.19 -0.01 -0.08 -0.22 0.00 -0.13 -0.03 -0.01 -0.01 0.13 -0.01 -0.20 -0.23 0.01 -0.30 -0.06 0.00 0.00 0.00 -0.04 0.00 0.00 0.05 0.00 0.00 0.27 0.00 0.00 -0.11 0.00 0.00 -0.13 0.00 0.00 0.11 0.00 0.00 0.09 0.00 0.00 -0.07 0.00 0.00 0.30 0.00 0.00 -0.11 0.00 0.00 -0.12 0.00 0.00 -0.12 0.00 0.00 -0.18 0.00 0.00 -0.10 0.00 0.00 -0.01 0.00 0.00 -0.07 0.00 0.00 -0.06 0.00 0.00 -0.22 0.15 -0.11 0.26 -0.15 0.11 0.26 0.00 0.00 0.48 0.00 0.00 -0.25 0.00 0.00 -0.36 0.00 0.00 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