Gaussian 09 GINC-KIMIK2063 CBGUSER 000269392 EM64L-G09RevD.01 28-Feb-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 272.0751999999998 0 1 AuxInfo=1/0/N:12,11,9,8,13,14,6,5,15,16,7,10,4,3,17,2,1/E:(5,6)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:28BrC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s3;s2;s4;s7;s8;s9s11;s10;s10;s13;s14;s1s15s16;s5;s6;s7;s8;s9;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14578.inp" -scrdir="/scratch/" chk=000269392.chk nprocshared=4 mem=3GB #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 000269392 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 79 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 3 0 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 3 4 8 5 7 6 9 6 18 19 10 20 11 21 12 22 13 14 12 23 24 15 25 16 26 17 27 17 28 1.9125 1.4858 1.4353 1.3825 1.4925 1.3379 1.4785 1.3833 1.3526 1.0765 1.0757 1.4742 1.0936 1.4104 1.0869 1.4097 1.0869 1.404 1.404 1.393 1.0889 1.0893 1.3973 1.0898 1.3973 1.0898 1.3966 1.0909 1.3966 1.0909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 3 3 4 2 2 5 2 2 6 3 3 6 4 4 5 3 3 10 2 2 11 4 4 12 7 7 13 8 8 12 9 9 11 10 10 15 10 10 16 13 13 17 14 14 17 1 1 15 2 2 2 3 3 3 4 4 4 5 5 5 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 15 15 15 16 16 16 17 17 17 4 8 8 5 7 7 6 9 9 6 18 18 5 19 19 10 20 20 11 21 21 12 22 22 13 14 14 12 23 23 11 24 24 15 25 25 16 26 26 17 27 27 17 28 28 15 16 16 107.481 131.8303 120.6888 105.1974 127.2383 127.5643 107.864 120.7625 131.3735 110.2255 121.4516 128.3229 109.2322 122.5711 128.1967 123.9266 121.542 114.5315 118.2377 121.4835 120.2788 118.1731 121.36 120.4669 120.0002 119.9979 119.9944 121.0496 119.1107 119.8397 121.0883 119.1019 119.8098 120.1435 119.9049 119.9514 120.1434 119.9052 119.9511 119.0495 120.0727 120.8778 119.0496 120.073 120.8774 119.1901 119.1904 121.6195 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 4 4 8 8 3 3 8 8 3 3 4 4 2 2 7 7 2 2 5 5 2 2 9 9 2 2 6 6 3 3 18 18 3 3 20 20 2 2 21 21 4 4 22 22 7 7 14 14 7 7 13 13 8 8 23 23 10 10 25 25 10 10 26 26 13 13 27 27 14 14 28 28 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 3 3 3 3 4 4 4 4 8 8 8 8 5 5 5 5 7 7 7 7 6 6 6 6 9 9 9 9 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 5 7 5 7 6 9 6 9 11 21 11 21 6 18 6 18 10 20 10 20 5 19 5 19 12 22 12 22 4 19 4 19 13 14 13 14 12 23 12 23 11 24 11 24 15 25 15 25 16 26 16 26 9 24 9 24 17 27 17 27 17 28 17 28 1 16 1 16 1 15 1 15 -0.0024 179.997 179.9979 -0.0028 0.0009 -179.9996 -179.9993 0.0002 179.9997 0.0 -0.0001 -179.9998 0.0031 -179.9975 -179.9963 0.0031 -179.9994 -0.001 -0.0002 179.9983 0.001 179.9994 -179.9984 0.0 -0.0002 180.0 179.9992 -0.0007 -0.0026 179.9991 179.9981 -0.0002 -90.4107 90.5876 89.5907 -89.4109 -0.0001 179.9998 179.9996 -0.0005 0.0 -179.9994 179.9998 0.0004 -178.9083 1.2575 0.0934 -179.7408 178.9095 -1.2584 -0.0922 179.7398 0.0002 179.9996 -179.9998 -0.0004 -0.022 179.9915 179.8121 -0.1745 0.0197 -179.9934 -179.8123 0.1747 179.9598 -0.0519 -0.0537 179.9346 -179.9587 0.053 0.0545 -179.9338 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 160 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7626 NPrTT= 38878 LenC2= 6886 LenP2D= 23083. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 193 RedAO= T EigKep= 4.30D-04 NBF= 193 NBsUse= 193 1.00D-06 EigRej= -1.00D+00 NBFU= 193 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00419 0.01118 0.01368 0.01654 0.01712 0.01760 0.01871 0.01922 0.01995 0.02032 0.02039 0.02071 0.02079 0.02098 0.02111 0.02114 0.02126 0.02130 0.02135 0.02155 0.02185 0.02210 0.02269 0.02476 0.03545 0.09783 0.14609 0.15769 0.15906 0.15984 0.15999 0.15999 0.16004 0.16011 0.16016 0.16152 0.18309 0.20998 0.21868 0.22052 0.22337 0.22672 0.22930 0.23281 0.24219 0.24654 0.24673 0.25014 0.28639 0.30650 0.31987 0.32818 0.33595 0.34495 0.34713 0.34817 0.34886 0.34902 0.34959 0.35091 0.35177 0.35711 0.36460 0.36745 0.37948 0.40578 0.41307 0.41669 0.42476 0.44928 0.45299 0.45783 0.46679 0.46870 0.49219 0.50549 0.52585 0.60056 RFO step: Lambda=-4.45859420D-08. 1 2 0.00112422 0.00000056 0.00000035 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 3.70670 2.81842 2.71207 2.65741 2.79603 2.60918 2.78407 2.66219 2.61292 2.05920 2.06487 2.77314 2.07987 2.68303 2.07213 2.68096 2.07072 2.69774 2.69756 2.67679 2.07047 2.07076 2.66238 2.06536 2.66227 2.07207 2.66771 2.06700 2.66604 2.06649 1.88125 2.30165 2.10018 1.84456 2.16686 2.27134 1.87924 2.10778 2.29616 1.91118 2.18207 2.18777 1.90843 2.17554 2.19900 2.26659 2.02498 1.99148 2.07457 2.11950 2.08911 2.07035 2.11132 2.10151 2.16503 2.06571 2.05184 2.10718 2.08885 2.08716 2.10629 2.09111 2.08578 2.11715 2.09341 2.07135 2.12604 2.08108 2.07594 2.08191 2.10010 2.10109 2.07346 2.10461 2.10511 2.08332 2.08440 2.11536 0.00975 3.12271 3.13450 -0.03572 -0.01465 3.13203 3.14148 0.00497 -3.13077 0.01018 -0.00776 3.13319 -0.00085 3.07321 -3.11145 -0.03739 3.06808 -0.09306 -0.10958 3.01247 0.01446 -3.10564 -3.13297 0.03012 0.00017 -3.13946 -3.13495 0.00860 -0.00823 3.11151 -3.08201 0.03772 -0.41094 2.76889 2.74989 -0.35346 0.00562 -3.13671 -3.13535 0.00551 -0.00235 3.14110 3.13730 -0.00243 -3.13147 -0.04478 -0.02784 3.05885 -3.14074 -0.01619 0.03659 -3.12204 -0.00055 3.13919 -3.14140 -0.00166 0.00078 3.12850 -3.08659 0.04113 -0.01780 3.12798 3.14079 0.00338 -3.13781 0.01927 0.01767 -3.10843 -3.13700 -0.01090 0.00041 3.12650 0.00001 0.00000 -0.00003 0.00001 -0.00004 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 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0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 -0.00004 -0.00001 -0.00004 0.00001 0.00001 0.00000 0.00001 0.00003 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00003 0.00005 0.00002 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00002 -0.00007 0.00006 0.00003 -0.00001 -0.00002 0.00000 0.00007 -0.00007 -0.00002 0.00005 -0.00003 0.00006 -0.00008 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00012 -0.00012 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00004 -0.00005 0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00004 0.00000 0.00003 -0.00002 0.00000 0.00002 0.00005 0.00011 -0.00003 0.00003 -0.00017 -0.00011 -0.00010 -0.00004 0.00016 0.00006 0.00007 -0.00004 0.00010 0.00010 0.00004 0.00005 0.00023 0.00043 0.00030 0.00050 0.00024 0.00004 0.00017 -0.00002 0.00000 -0.00005 0.00007 0.00002 -0.00020 0.00000 -0.00022 -0.00002 0.00026 0.00057 0.00007 0.00038 -0.00005 -0.00003 0.00005 0.00007 0.00002 -0.00004 0.00007 0.00001 0.00031 0.00017 0.00000 -0.00015 -0.00020 -0.00014 0.00009 0.00015 0.00001 0.00007 -0.00001 0.00005 -0.00011 -0.00008 0.00004 0.00006 -0.00008 0.00006 -0.00013 0.00001 0.00005 0.00013 0.00003 0.00010 0.00004 -0.00003 -0.00010 -0.00017 0.00007 0.00005 -0.00005 0.00003 -0.00007 0.00005 0.00001 0.00000 0.00000 0.00004 0.00003 -0.00009 0.00003 0.00003 0.00001 -0.00003 0.00002 0.00006 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00003 0.00003 -0.00002 0.00000 0.00004 0.00000 0.00004 -0.00002 -0.00003 -0.00001 -0.00010 0.00011 -0.00007 0.00003 0.00004 -0.00002 0.00007 -0.00004 0.00006 -0.00009 0.00004 0.00026 -0.00004 -0.00022 0.00001 0.00006 -0.00007 0.00001 0.00007 -0.00008 -0.00006 0.00012 -0.00004 0.00000 -0.00004 0.00004 -0.00001 -0.00003 0.00004 0.00005 -0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00002 -0.00005 0.00007 0.00006 0.00004 -0.00010 0.00006 -0.00002 -0.00004 0.00068 0.00077 0.00051 0.00059 -0.00083 -0.00014 -0.00068 0.00001 0.00021 -0.00003 0.00002 -0.00022 -0.00027 -0.00024 -0.00036 -0.00033 0.00025 -0.00003 0.00036 0.00008 0.00068 0.00017 -0.00011 -0.00062 -0.00001 -0.00032 0.00087 0.00056 -0.00024 0.00027 -0.00028 0.00023 0.00068 0.00005 0.00095 0.00033 -0.00005 -0.00021 0.00019 0.00002 -0.00002 0.00003 0.00029 0.00034 -0.00039 -0.00008 0.00023 0.00054 0.00023 0.00031 -0.00035 -0.00027 0.00005 0.00000 0.00021 0.00016 0.00006 0.00015 -0.00025 -0.00016 0.00019 -0.00007 0.00010 -0.00016 -0.00016 -0.00024 -0.00025 -0.00032 0.00004 0.00011 0.00030 0.00037 0.00007 0.00004 -0.00006 0.00004 -0.00011 0.00003 -0.00002 0.00002 0.00001 0.00004 0.00004 -0.00005 0.00004 0.00002 0.00002 -0.00002 0.00002 0.00004 0.00003 0.00003 0.00001 0.00002 0.00004 0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00004 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00017 0.00017 -0.00005 0.00002 0.00003 -0.00002 0.00013 -0.00011 0.00004 -0.00004 0.00002 0.00033 -0.00012 -0.00021 0.00001 0.00006 -0.00007 0.00001 0.00004 -0.00006 0.00006 0.00000 -0.00005 -0.00001 -0.00003 0.00004 -0.00001 -0.00002 0.00003 0.00004 0.00003 -0.00006 0.00002 0.00000 -0.00001 -0.00001 -0.00004 0.00006 0.00003 0.00004 -0.00007 0.00004 -0.00002 -0.00002 0.00074 0.00088 0.00048 0.00062 -0.00100 -0.00026 -0.00078 -0.00003 0.00037 0.00003 0.00009 -0.00026 -0.00017 -0.00013 -0.00032 -0.00028 0.00049 0.00040 0.00066 0.00058 0.00092 0.00021 0.00006 -0.00064 -0.00001 -0.00038 0.00094 0.00057 -0.00045 0.00027 -0.00050 0.00022 0.00093 0.00062 0.00101 0.00070 -0.00010 -0.00024 0.00024 0.00009 0.00000 -0.00001 0.00036 0.00035 -0.00008 0.00009 0.00023 0.00039 0.00003 0.00017 -0.00026 -0.00012 0.00005 0.00006 0.00020 0.00021 -0.00005 0.00006 -0.00021 -0.00010 0.00011 -0.00001 -0.00003 -0.00015 -0.00011 -0.00011 -0.00022 -0.00022 0.00008 0.00008 0.00020 0.00020 3.70676 2.81846 2.71201 2.65744 2.79592 2.60921 2.78405 2.66221 2.61293 2.05923 2.06491 2.77308 2.07991 2.68305 2.07215 2.68094 2.07075 2.69778 2.69759 2.67682 2.07048 2.07078 2.66241 2.06537 2.66225 2.07209 2.66770 2.06701 2.66608 2.06650 1.88126 2.30164 2.10016 1.84457 2.16669 2.27151 1.87919 2.10780 2.29618 1.91116 2.18221 2.18766 1.90846 2.17549 2.19902 2.26691 2.02486 1.99127 2.07458 2.11956 2.08904 2.07036 2.11137 2.10146 2.16509 2.06571 2.05179 2.10717 2.08882 2.08720 2.10628 2.09109 2.08581 2.11720 2.09344 2.07128 2.12606 2.08108 2.07592 2.08190 2.10005 2.10115 2.07349 2.10465 2.10504 2.08336 2.08439 2.11534 0.01049 3.12359 3.13498 -0.03510 -0.01565 3.13177 3.14070 0.00493 -3.13040 0.01021 -0.00768 3.13294 -0.00102 3.07308 -3.11176 -0.03767 3.06856 -0.09266 -0.10892 3.01305 0.01537 -3.10543 -3.13291 0.02947 0.00016 -3.13984 -3.13401 0.00918 -0.00867 3.11177 -3.08251 0.03794 -0.41001 2.76951 2.75090 -0.35276 0.00553 -3.13695 -3.13511 0.00560 -0.00235 3.14109 3.13766 -0.00208 -3.13155 -0.04469 -0.02761 3.05925 -3.14071 -0.01601 0.03633 -3.12216 -0.00050 3.13925 -3.14120 -0.00145 0.00074 3.12856 -3.08680 0.04103 -0.01768 3.12797 3.14076 0.00323 -3.13792 0.01916 0.01745 -3.10865 -3.13692 -0.01082 0.00060 3.12670 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000009 0.004012 0.001124 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.180967e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 3 4 8 5 7 6 9 6 18 19 10 20 11 21 12 22 13 14 12 23 24 15 25 16 26 17 27 17 28 1.9615 1.4914 1.4352 1.4062 1.4796 1.3807 1.4733 1.4088 1.3827 1.0897 1.0927 1.4675 1.1006 1.4198 1.0965 1.4187 1.0958 1.4276 1.4275 1.4165 1.0956 1.0958 1.4089 1.0929 1.4088 1.0965 1.4117 1.0938 1.4108 1.0935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 3 3 4 2 2 5 2 2 6 3 3 6 4 4 5 3 3 10 2 2 11 4 4 12 7 7 13 8 8 12 9 9 11 10 10 15 10 10 16 13 13 17 14 14 17 1 1 15 2 2 2 3 3 3 4 4 4 5 5 5 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 15 15 15 16 16 16 17 17 17 4 8 8 5 7 7 6 9 9 6 18 18 5 19 19 10 20 20 11 21 21 12 22 22 13 14 14 12 23 23 11 24 24 15 25 25 16 26 26 17 27 27 17 28 28 15 16 16 107.7875 131.8746 120.3313 105.6856 124.1518 130.138 107.6723 120.7668 131.56 109.5027 125.0237 125.3499 109.3447 124.649 125.9936 129.8659 116.0227 114.1032 118.8643 121.4384 119.6973 118.6222 120.9699 120.4078 124.0473 118.3564 117.5619 120.7324 119.6822 119.5854 120.6817 119.8116 119.5066 121.304 119.9437 118.6794 121.8134 119.2373 118.9423 119.2848 120.3268 120.3836 118.8003 120.5853 120.614 119.3655 119.4275 121.2011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 4 4 8 8 3 3 8 8 3 3 4 4 2 2 7 7 2 2 5 5 2 2 9 9 2 2 6 6 3 3 18 18 3 3 20 20 2 2 21 21 4 4 22 22 7 7 14 14 7 7 13 13 8 8 23 23 10 10 25 25 10 10 26 26 13 13 27 27 14 14 28 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 3 3 3 3 4 4 4 4 8 8 8 8 5 5 5 5 7 7 7 7 6 6 6 6 9 9 9 9 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 5 7 5 7 6 9 6 9 11 21 11 21 6 18 6 18 10 20 10 20 5 19 5 19 12 22 12 22 4 19 4 19 13 14 13 14 12 23 12 23 11 24 11 24 15 25 15 25 16 26 16 26 9 24 9 24 17 27 17 27 17 28 17 28 1 16 1 16 1 15 1 0.5588 178.9183 179.5938 -2.0468 -0.8392 179.4521 179.9934 0.2846 -179.3802 0.5834 -0.4449 179.5187 -0.0486 176.0819 -178.2727 -2.1421 175.7878 -5.332 -6.2784 172.6018 0.8282 -177.94 -179.5062 1.7255 0.0099 -179.878 -179.6192 0.4929 -0.4714 178.2762 -176.5864 2.1612 -23.5453 158.6457 157.5571 -20.2519 0.3221 -179.7202 -179.6421 0.3155 -0.1345 179.972 179.754 -0.1394 -179.4203 -2.5658 -1.5952 175.2593 -179.9512 -0.9274 2.0965 -178.8797 -0.0314 179.8623 -179.9891 -0.0953 0.045 179.2498 -176.8483 2.3565 -1.0197 179.2201 179.9537 0.1936 -179.783 1.1043 1.0127 -178.1001 -179.7369 -0.6247 0.0232 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.0751999999998 AuxInfo=1/0/N:12,11,9,8,13,14,6,5,15,16,7,10,4,3,17,2,1/E:(5,6)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:28BrC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s3;s2;s4;s7;s8;s9s11;s10;s10;s13;s14;s1s15s16;s5;s6;s7;s8;s9;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.492707 0.000000 7.014620 1.485829 0.000000 9.145049 1.435256 2.355596 0.000000 6.945848 2.366006 1.492520 2.309323 0.000000 8.250426 2.355396 2.335152 1.478519 1.352584 0.000000 6.167049 2.530479 1.337852 3.654958 2.540105 3.623825 0.000000 9.381331 1.382463 2.618925 2.448780 3.733352 3.670214 3.217598 0.000000 10.528363 2.450430 3.673464 1.383336 3.662857 2.608327 4.915397 2.848379 0.000000 4.693022 3.892495 2.482860 4.810693 3.070816 4.384139 1.474183 4.689397 6.152553 0.000000 10.749398 2.396939 3.842734 2.782278 4.686540 4.237280 4.602876 1.410361 2.440464 6.066512 0.000000 11.256482 2.783045 4.243637 2.396336 4.658814 3.832840 5.285421 2.440547 1.409733 6.674989 1.393016 0.000000 4.172071 4.726955 3.357541 5.554550 3.727985 5.018455 2.492794 5.526462 6.887119 1.403960 6.874276 7.450520 0.000000 4.172075 4.727863 3.358752 5.556231 3.730503 5.020909 2.492767 5.526584 6.888669 1.403961 6.874578 7.451454 2.431662 0.000000 2.865960 6.055782 4.631705 6.799064 4.776900 6.090400 3.775713 6.896630 8.156548 2.427729 8.250267 8.794031 1.397315 2.807518 0.000000 2.865967 6.056485 4.632576 6.800429 4.778856 6.092413 3.775692 6.896724 8.157849 2.427727 8.250514 8.794817 2.807516 1.397312 2.438524 0.000000 1.912524 6.602102 5.132761 7.325221 5.206207 6.545133 4.254553 7.469069 8.705014 2.780498 8.839654 9.375924 2.407953 2.407954 1.396625 1.396628 0.000000 6.094845 3.391858 2.250152 3.362417 1.076509 2.189555 2.873360 4.729815 4.688358 2.853186 5.747230 5.730140 3.337624 3.340755 4.140066 4.142579 4.472543 0.000000 8.746264 3.377006 3.385839 2.248470 2.187709 1.075713 4.638552 4.630805 2.974872 5.251186 5.007337 4.348615 5.791703 5.794512 6.743387 6.745789 7.157833 2.685301 0.000000 6.683754 2.820222 2.125177 4.166394 3.524904 4.453175 1.093554 3.012174 5.267201 2.169733 4.415577 5.350235 3.060836 3.059566 4.316658 4.315758 4.803119 3.957456 5.510374 0.000000 9.156614 2.159209 2.946576 3.444892 4.303079 4.513261 3.074613 1.086942 3.935246 4.511038 2.171737 3.422218 5.341280 5.340685 6.693258 6.692783 7.256169 5.189613 5.532927 2.509542 0.000000 11.137432 3.445354 4.512478 2.158653 4.191927 2.931824 5.811737 3.935201 1.086866 6.948801 3.423269 2.173105 7.633592 7.635489 8.842573 8.844202 9.372565 5.119661 2.895981 6.260839 5.022024 0.000000 11.509586 3.381684 4.759376 3.871138 5.721168 5.324411 5.344404 2.160824 3.423532 6.818269 1.088919 2.153081 7.617655 7.617559 8.999684 8.999601 9.597578 6.768120 6.091875 4.965621 2.488195 4.317280 0.000000 12.341829 3.872292 5.331030 3.381739 5.681315 4.748932 6.369179 3.423958 2.160487 7.763933 2.153088 1.089311 8.527083 8.528018 9.873205 9.874007 10.463733 6.742870 5.114742 6.394416 4.316045 2.490664 2.476355 0.000000 5.024784 4.580067 3.395441 5.391040 3.825171 4.974202 2.704959 5.303885 6.647050 2.164377 6.584781 7.155722 1.089835 3.418559 2.158896 3.897339 3.398584 3.607387 5.751754 3.162797 5.140315 7.395312 7.300506 8.200678 0.000000 5.024785 4.581731 3.397567 5.394112 3.829521 4.978593 2.704919 5.304115 6.649899 2.164380 6.585344 7.157450 3.418561 1.089834 3.897341 2.158891 3.398583 3.612522 5.756767 3.160625 5.139227 7.398785 7.300334 8.202406 4.317546 0.000000 2.980850 6.819225 5.446664 7.513877 5.525939 6.780155 4.652029 7.645002 8.843583 3.416803 8.967946 9.491125 2.161042 3.898381 1.090864 3.427384 2.168944 4.870170 7.372565 5.147763 7.442708 9.496679 9.705352 10.553314 2.488064 4.988204 0.000000 2.980854 6.820337 5.447982 7.516071 5.528939 6.783363 4.652003 7.645158 8.845714 3.416802 8.968355 9.492420 3.898378 2.161042 3.427381 1.090864 2.168943 4.873960 7.376460 5.146430 7.441956 9.499371 9.705220 10.554649 4.988202 2.488060 4.329245 0.000000 1.6746857 0.1120790 0.1091315 -9.92036 -9.92034 -9.91980 -9.90797 -9.90748 -9.90689 -9.90588 -9.90343 -9.90258 -9.90256 -9.90248 -0.81788 -0.80966 -0.77005 -0.75185 -0.71845 -0.69987 -0.68855 -0.65431 -0.65140 -0.58584 -0.57097 -0.55271 -0.54307 -0.51912 -0.50065 -0.47275 -0.44782 -0.43389 -0.42557 -0.42228 -0.41292 -0.39600 -0.39483 -0.37863 -0.37275 -0.36353 -0.35758 -0.35310 -0.33276 -0.32779 -0.32128 -0.30506 -0.29420 -0.28976 -0.28176 -0.25836 -0.25584 -0.24720 -0.22048 -0.21351 -0.19837 -0.09370 -0.05309 -0.05125 -0.04051 -0.03542 0.00176 0.04169 0.04871 0.05567 0.05721 0.07964 0.08850 0.10597 0.10754 0.12593 0.12699 0.12757 0.12869 0.14052 0.14870 0.15219 0.15971 0.16905 0.17411 0.17778 0.19053 0.19816 0.20037 0.21130 0.22018 0.23245 0.24973 0.25223 0.26786 0.28340 0.28517 0.29717 0.29769 0.30388 0.31326 0.31808 0.32708 0.33147 0.33733 0.34365 0.34418 0.35272 0.35564 0.36320 0.36873 0.37500 0.37542 0.38771 0.38936 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11.545756 3.426833 4.807273 3.911989 5.771563 5.360375 5.346019 2.181031 3.451261 6.793454 1.095647 2.177015 7.779276 7.453139 9.132268 8.856569 9.598111 6.841829 6.165200 4.823182 2.505592 4.354934 0.000000 12.624370 3.918248 5.384111 3.427171 5.746517 4.789108 6.408765 3.452314 2.181572 7.846796 2.176290 1.095801 8.524552 8.808157 9.932744 10.180061 10.670770 6.809324 5.195517 6.280827 4.349126 2.518120 2.497150 0.000000 5.082502 4.362791 2.964259 4.815423 2.686440 3.958774 2.808049 5.479560 6.191184 2.188635 6.719425 7.018225 1.092939 3.438476 2.158091 3.923443 3.417310 2.112501 4.544346 3.832945 5.603004 6.774392 7.621769 8.082960 0.000000 5.088940 4.985308 4.018356 6.248902 5.086655 6.265269 2.681050 5.187025 7.432946 2.183805 6.564190 7.556391 3.438274 1.096491 3.917454 2.163827 3.417814 5.166721 7.242607 2.386969 4.534896 8.394765 7.008151 8.592046 4.351630 0.000000 3.025438 6.744503 5.282685 7.265531 5.040084 6.323926 4.729569 7.767631 8.654984 3.462365 9.082640 9.470803 2.176595 3.914575 1.093812 3.448177 2.179747 4.227334 6.770727 5.583411 7.706796 9.213514 9.924954 10.545658 2.486029 5.010973 0.000000 3.030182 7.173446 5.949385 8.296898 6.649539 7.985431 4.664932 7.573288 9.593989 3.468062 8.977721 9.886654 3.925415 2.179073 3.449779 1.093541 2.181178 6.344727 8.824314 4.718147 6.976742 10.474565 9.470281 10.951136 5.016783 2.495921 4.351096 0.000000 1.6525624 0.1076182 0.1016344 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= 189 189 189 189 189 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7626 NPrTT= 38878 LenC2= 6853 LenP2D= 22871. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 193 RedAO= T EigKep= 4.85D-04 NBF= 193 NBsUse= 193 1.00D-06 EigRej= -1.00D+00 NBFU= 193 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= 188 189 189 189 189 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -628.579124264623 -628.664585212711 -0.085460948089 -628.795560557174 -0.130975344463 -628.794459379982 0.001101177192 -628.798788207310 -0.004328827328 -628.801868368335 -0.003080161026 -628.801885880249 -0.000017511914 -628.801894797197 -0.000008916947 -628.801894856306 -0.000000059110 -628.801894946260 -0.000000089954 -628.801894951004 -0.000000004744 -628.801894951476 -0.000000000472 -628.801894951490 -0.000000000013 -628.801894951 13 6.173870818061e+02 -3.416982267219e+03 1.189384286549e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=179030545. IVT= 132669 IEndB= 132669 NGot= 402653184 MDV= 227273235 LenX= 227273235 LenY= 227235545 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= 18721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -5.70432535e-01 2.10555486e-01 6.65119375e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 35 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.019097426 -0.004479085 -0.000003254 0.007577070 -0.013545814 -0.000008012 -0.027195992 -0.023167378 0.000008007 0.018718538 0.000038003 -0.000001062 0.019176946 0.017807972 0.000006739 -0.021406815 0.003135363 0.000005102 0.016430248 0.018677398 0.000001085 -0.002218474 0.008429456 0.000003015 -0.010774802 -0.003498400 -0.000001715 -0.006077273 0.001209342 0.000004831 -0.000524424 0.014561089 0.000006868 -0.012014224 -0.007642285 -0.000002785 -0.002402233 0.000787977 0.004540918 -0.002393470 0.000827055 -0.004535906 0.004934219 -0.001096707 0.010329323 0.004937548 -0.001055895 -0.010333325 -0.000891019 0.000222467 0.000002317 0.008377622 -0.007192694 -0.000006038 -0.000077786 -0.012311461 -0.000006396 -0.005422576 0.003613413 -0.000009071 0.002541681 0.005885185 0.000003324 -0.003039567 -0.005096993 -0.000002461 -0.003171976 0.003611784 0.000001886 -0.004583721 0.000761080 0.000000142 -0.001687646 0.000359143 0.002808008 -0.001685400 0.000368836 -0.002810207 0.001887870 -0.000606847 0.001413861 0.001888230 -0.000602002 -0.001415192 0.027195992 0.008071001 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -628.816704489174 -628.816743773642 -0.000039284468 -628.816743424230 0.000000349413 -628.816743966792 -0.000000542562 -628.816744007825 -0.000000041033 -628.816744014445 -0.000000006620 -628.816744015015 -0.000000000570 -628.816744015052 -0.000000000037 -628.816744015058 -0.000000000005 -628.816744015045 0.000000000013 -628.816744015 10 6.166444868591e+02 -3.388787052848e+03 1.175641219914e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=179030545. IVT= 132669 IEndB= 132669 NGot= 402653184 MDV= 227273235 LenX= 227273235 LenY= 227235545 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= 18721 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -9.973643 -9.938527 -9.931412 -9.931307 -9.928968 -9.927924 -9.927774 -9.927192 -9.911666 -9.911148 -9.910638 -9.910507 -9.907616 -9.907277 -9.907021 -9.906837 -0.812975 -0.805476 -0.764545 -0.746614 -0.715774 -0.700611 -0.685832 -0.652949 -0.648021 -0.589742 -0.572461 -0.552465 -0.543085 -0.515875 -0.501528 -0.470536 -0.449658 -0.434436 -0.420947 -0.418641 -0.410081 -0.397616 -0.393244 -0.375765 -0.371812 -0.361426 -0.355904 -0.351402 -0.336929 -0.324174 -0.322595 -0.308361 -0.303472 -0.293153 -0.284075 -0.261262 -0.255842 -0.249495 -0.235795 -0.203255 -0.193322 -0.110980 -0.059606 -0.052628 -0.047541 -0.036471 -0.001636 0.040010 0.044094 0.054922 0.055499 0.081267 0.085352 0.095246 0.102143 0.114259 0.121985 0.123535 0.127114 0.135855 0.143842 0.151069 0.159989 0.166476 0.174659 0.185535 0.193463 0.198612 0.210057 0.213940 0.224853 0.233250 0.242636 0.261889 0.271932 0.277571 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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|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.21440 0.78467 0.93599 1.35824 1.36459 0.17719 0.54392 0.54614 0.00924 0.02357 0.02457 1.17434 0.81374 0.75127 0.47000 0.89602 0.91052 0.80230 -0.03834 -0.06279 0.18071 1.17441 0.81377 0.75579 0.44639 0.91467 0.88704 0.78304 -0.12040 -0.16254 0.16794 1.17436 0.81384 0.75541 0.43368 0.93088 0.88346 0.79303 -0.14307 -0.14139 0.16642 1.17438 0.81402 0.74993 0.56321 0.94082 0.88004 0.78922 0.11424 0.11721 0.24898 1.17443 0.81401 0.75465 0.56522 0.91296 0.91327 0.76610 0.12721 0.17225 0.23769 1.17438 0.81386 0.74984 0.61322 0.91505 0.90535 0.78310 0.01446 0.19978 0.25005 1.17437 0.81403 0.75093 0.55226 0.92204 0.91288 0.78113 0.09166 0.14558 0.23342 1.17437 0.81405 0.75037 0.56125 0.92336 0.90969 0.78267 0.07217 0.19273 0.24330 1.17437 0.81393 0.75681 0.41899 0.91287 0.83635 0.85050 -0.13928 -0.00344 -0.08466 1.17441 0.81415 0.75402 0.52423 0.90960 0.90957 0.78266 0.01395 0.13252 0.23330 1.17442 0.81416 0.75578 0.52379 0.93708 0.88795 0.77425 0.15283 0.00233 0.21213 1.17439 0.81398 0.75443 0.56047 0.92167 0.82412 0.86267 0.07360 0.19512 0.17453 1.17440 0.81401 0.75427 0.55912 0.91633 0.83814 0.85051 0.06777 0.21582 0.20128 1.17439 0.81405 0.75466 0.52936 0.91521 0.84005 0.86032 -0.03289 0.18657 0.15761 1.17439 0.81407 0.75425 0.53407 0.92659 0.83699 0.85323 0.01928 0.14141 0.13866 1.17454 0.81400 0.74938 0.67361 0.75800 0.87255 0.88764 -0.01691 0.16772 0.14090 0.51569 0.24211 0.51386 0.23548 0.51574 0.26184 0.51705 0.25135 0.51586 0.23842 0.51592 0.25845 0.51596 0.25820 0.51584 0.23550 0.51475 0.24481 0.51216 0.23592 0.51230 0.23465 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Br C C C C C C C C C C C C C C C C H H H H H H H H H H H 0.017481 0.102231 0.339897 0.333383 -0.392043 -0.437790 -0.419090 -0.378302 -0.423968 0.463562 -0.248419 -0.234737 -0.354984 -0.391647 -0.199341 -0.192921 -0.221427 0.242193 0.250656 0.222413 0.231594 0.245716 0.225623 0.225844 0.248658 0.240445 0.251917 0.253057 0.00000 -4.27141765e-01 1.59123108e-01 -8.24239559e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0857 0.4045 -0.2095 1.1774 -110.5263 -99.6870 -108.9265 0.9582 -1.0766 -9.7848 -4.1464 6.6929 -2.5466 0.9582 -1.0766 -9.7848 -298.0468 -0.6472 -6.0902 -74.5528 1.2208 -1.4664 -41.9999 2.5000 -3.3767 -4.6808 -9296.0815 -719.7723 -357.3798 -44.2013 22.2879 -37.9918 117.7373 57.9904 154.8981 -1629.1010 -1661.7538 -170.0805 -63.9836 9.2101 -4.9257 0 -628.816744 3.544E-9 2.135E-5 -3.0827357,4.9760408,-1.893305,0.7123885,-0.8004538,-7.2747559 C01[X(C16H11Br1)] -0.4271418 0.1591231 -0.082424 @ 0.000009073 0.000002891 -0.000000181 -0.000008483 -0.000039431 -0.000019302 -0.000015497 -0.000039332 0.000012431 0.000001366 0.000048112 0.000074330 -0.000014329 0.000046146 0.000017190 0.000025491 -0.000001844 -0.000082309 0.000020335 -0.000044397 0.000032587 0.000009030 -0.000010992 -0.000029642 0.000011872 0.000018070 0.000005476 -0.000015239 0.000066752 -0.000040540 -0.000010076 -0.000001523 -0.000005343 0.000006106 -0.000010453 -0.000007316 0.000004024 -0.000007678 0.000004130 0.000010306 -0.000033918 0.000002710 0.000018483 0.000012422 0.000002343 -0.000027360 0.000008561 0.000004073 -0.000003807 -0.000015210 0.000008464 0.000011706 -0.000008641 0.000007715 -0.000011804 -0.000003888 0.000014182 0.000001007 0.000015737 -0.000001128 -0.000003008 0.000009393 0.000004813 -0.000010391 0.000001311 -0.000002351 0.000004358 0.000005629 0.000001235 -0.000003818 -0.000001016 -0.000000786 -0.000009066 -0.000006800 0.000001012 -0.000000695 0.000006625 -0.000003537 -0.000008683 -0.000005981 0.000000282 0.000009097 -0.000010546 -0.000000538 272.0751999999998 AuxInfo=1/0/N:12,11,9,8,13,14,6,5,15,16,7,10,4,3,17,2,1/E:(5,6)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:28BrC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s3;s2;s4;s7;s8;s9s11;s10;s10;s13;s14;s1s15s16;s5;s6;s7;s8;s9;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000269392 EM64L-G09RevD.01 28-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C16H11Br)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.0751999999998 0 1 AuxInfo=1/0/N:12,11,9,8,13,14,6,5,15,16,7,10,4,3,17,2,1/E:(5,6)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:28BrC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s3;s2;s4;s7;s8;s9s11;s10;s10;s13;s14;s1s15s16;s5;s6;s7;s8;s9;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17285.inp" -scrdir="/scratch/" chk=000269392-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 000269392 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 79 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 3 0 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 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| 0.000095 0.000037 0.048154 0.017082 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.039793e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 967.6845686354 193 447 193 57 57 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.0751999999998 AuxInfo=1/0/N:12,11,9,8,13,14,6,5,15,16,7,10,4,3,17,2,1/E:(5,6)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:28BrC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s3;s2;s4;s7;s8;s9s11;s10;s10;s13;s14;s1s15s16;s5;s6;s7;s8;s9;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.708167 0.000000 7.265977 1.491442 0.000000 9.529867 1.435166 2.364714 0.000000 7.425716 2.367874 1.479597 2.330649 0.000000 8.797672 2.348181 2.338175 1.473266 1.382695 0.000000 6.268651 2.538282 1.380719 3.689493 2.594116 3.685010 0.000000 9.459728 1.406239 2.646100 2.464868 3.757439 3.684106 3.206890 0.000000 10.926614 2.472416 3.706709 1.408771 3.711718 2.628484 4.961020 2.865974 0.000000 4.802655 3.942331 2.580197 4.939414 3.277494 4.596227 1.467481 4.669500 6.284250 0.000000 10.869383 2.433305 3.882206 2.816405 4.731171 4.266438 4.607518 1.419798 2.463746 6.072587 0.000000 11.529232 2.822553 4.289897 2.431495 4.713438 3.861416 5.320902 2.465317 1.418704 6.754207 1.416497 0.000000 4.244256 4.652109 3.187103 5.349686 3.287262 4.650384 2.556821 5.616491 6.743926 1.427586 6.957051 7.435618 0.000000 4.240678 4.999874 3.790101 6.136575 4.625414 5.917271 2.486180 5.464420 7.425268 1.427486 6.879825 7.734674 2.441634 0.000000 2.925083 6.052443 4.582003 6.737920 4.596174 5.951823 3.839579 6.979261 8.137188 2.472437 8.339650 8.843119 1.408868 2.820995 0.000000 2.925258 6.327439 5.025260 7.383407 5.638800 6.993548 3.796500 6.859178 8.714859 2.478457 8.276992 9.099087 2.831885 1.408813 2.459014 0.000000 1.961500 6.755880 5.327940 7.624710 5.608676 6.990768 4.307305 7.501066 9.011355 2.841167 8.909287 9.576080 2.433828 2.426972 1.411692 1.410809 0.000000 6.733624 3.421385 2.286316 3.383003 1.089680 2.200614 2.999697 4.785565 4.730768 3.183879 5.811767 5.789638 2.791067 4.515557 3.925446 5.300971 5.041645 0.000000 9.386096 3.396545 3.396496 2.279249 2.209442 1.092682 4.708071 4.674786 3.033209 5.485391 5.073713 4.414772 5.343113 6.825526 6.545981 7.810821 7.672805 2.655528 0.000000 6.757017 2.713923 2.109781 4.081163 3.523381 4.421331 1.100622 2.863423 5.173605 2.164268 4.271918 5.237146 3.461666 2.636865 4.617213 4.036098 4.831208 4.058434 5.494138 0.000000 9.095788 2.188241 2.978868 3.468887 4.327901 4.535459 3.044412 1.096522 3.962355 4.422180 2.181916 3.453782 5.547026 4.972170 6.827826 6.369733 7.165435 5.256123 5.581720 2.351808 0.000000 11.629779 3.470957 4.547952 2.184973 4.245320 2.954519 5.870425 3.961740 1.095780 7.116149 3.456701 2.187960 7.429678 8.318024 8.792611 9.560459 9.754461 5.154499 2.955355 6.183041 5.058083 0.000000 11.545756 3.426833 4.807273 3.911989 5.771563 5.360376 5.346020 2.181031 3.451262 6.793454 1.095647 2.177016 7.779277 7.453139 9.132268 8.856569 9.598111 6.841829 6.165200 4.823182 2.505592 4.354934 0.000000 12.624370 3.918248 5.384111 3.427171 5.746516 4.789109 6.408765 3.452314 2.181572 7.846796 2.176290 1.095802 8.524552 8.808157 9.932744 10.180061 10.670770 6.809324 5.195517 6.280827 4.349127 2.518120 2.497150 0.000000 5.082502 4.362791 2.964259 4.815424 2.686441 3.958774 2.808049 5.479560 6.191185 2.188636 6.719426 7.018225 1.092939 3.438476 2.158091 3.923443 3.417310 2.112501 4.544346 3.832946 5.603004 6.774393 7.621770 8.082961 0.000000 5.088940 4.985308 4.018357 6.248902 5.086656 6.265270 2.681050 5.187024 7.432947 2.183805 6.564190 7.556391 3.438275 1.096491 3.917454 2.163827 3.417814 5.166721 7.242608 2.386969 4.534896 8.394765 7.008151 8.592046 4.351631 0.000000 3.025438 6.744504 5.282685 7.265532 5.040084 6.323926 4.729569 7.767632 8.654984 3.462365 9.082641 9.470803 2.176595 3.914576 1.093812 3.448178 2.179746 4.227335 6.770727 5.583412 7.706796 9.213514 9.924954 10.545658 2.486029 5.010974 0.000000 3.030181 7.173447 5.949385 8.296898 6.649540 7.985431 4.664932 7.573288 9.593990 3.468062 8.977721 9.886654 3.925416 2.179073 3.449778 1.093541 2.181178 6.344727 8.824314 4.718147 6.976742 10.474566 9.470282 10.951136 5.016783 2.495922 4.351096 0.000000 C16H11Br C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.0751999999998 AuxInfo=1/0/N:12,11,9,8,13,14,6,5,15,16,7,10,4,3,17,2,1/E:(5,6)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:28BrC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s3;s2;s4;s7;s8;s9s11;s10;s10;s13;s14;s1s15s16;s5;s6;s7;s8;s9;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6525621 0.1076182 0.1016344 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= 7626 NPrTT= 38878 LenC2= 6853 LenP2D= 22871. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 193 RedAO= T EigKep= 4.85D-04 NBF= 193 NBsUse= 193 1.00D-06 EigRej= -1.00D+00 NBFU= 193 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= 189 189 189 189 189 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -628.607262804532 -628.682231311983 -0.074968507451 -628.797729523635 -0.115498211653 -628.791705805793 0.006023717843 -628.814004292867 -0.022298487074 -628.816752234587 -0.002747941720 -628.816792979618 -0.000040745032 -628.816820334245 -0.000027354627 -628.816821838855 -0.000001504611 -628.816822094562 -0.000000255707 -628.816822119709 -0.000000025147 -628.816822123884 -0.000000004175 -628.816822123981 -0.000000000097 -628.816822124012 -0.000000000031 -628.816822124010 0.000000000001 -628.816822124 15 6.166440682346e+02 -3.388786112106e+03 1.175640653112e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=179030861. IVT= 132985 IEndB= 132985 NGot= 402653184 MDV= 227272919 LenX= 227272919 LenY= 227235229 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= 18721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652707 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=178906435. 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= 18721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 86 vectors produced by pass 0 Test12= 8.91D-15 1.15D-09 XBig12= 1.88D+03 3.17D+01. AX will form 86 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.91D-15 1.15D-09 XBig12= 2.92D+02 2.82D+00. 84 vectors produced by pass 2 Test12= 8.91D-15 1.15D-09 XBig12= 2.33D+00 2.63D-01. 84 vectors produced by pass 3 Test12= 8.91D-15 1.15D-09 XBig12= 2.35D-03 7.08D-03. 69 vectors produced by pass 4 Test12= 8.91D-15 1.15D-09 XBig12= 3.94D-07 1.08D-04. 10 vectors produced by pass 5 Test12= 8.91D-15 1.15D-09 XBig12= 3.90D-11 5.33D-07. 2 vectors produced by pass 6 Test12= 8.91D-15 1.15D-09 XBig12= 4.86D-15 4.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 419 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 448.896 6.171 175.314 2.737 2.792 74.058 893.110 55.807 396.703 3.508 8.014 115.657 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1584.400S 2018-02-28T11:56:05.000+01:00 -9.97365 -9.93854 -9.93142 -9.93131 -9.92897 -9.92793 -9.92779 -9.92720 -9.91168 -9.91116 -9.91065 -9.91051 -9.90762 -9.90728 -9.90704 -9.90684 -0.81298 -0.80548 -0.76455 -0.74662 -0.71578 -0.70061 -0.68584 -0.65295 -0.64803 -0.58975 -0.57246 -0.55247 -0.54309 -0.51588 -0.50153 -0.47054 -0.44966 -0.43444 -0.42095 -0.41864 -0.41008 -0.39761 -0.39325 -0.37577 -0.37182 -0.36144 -0.35591 -0.35141 -0.33693 -0.32418 -0.32260 -0.30836 -0.30348 -0.29316 -0.28408 -0.26128 -0.25585 -0.24949 -0.23580 -0.20326 -0.19333 -0.11098 -0.05961 -0.05263 -0.04755 -0.03648 -0.00164 0.04002 0.04412 0.05493 0.05554 0.08126 0.08534 0.09524 0.10213 0.11424 0.12198 0.12353 0.12711 0.13585 0.14383 0.15106 0.15997 0.16646 0.17464 0.18552 0.19344 0.19859 0.21001 0.21392 0.22483 0.23323 0.24261 0.26184 0.27190 0.27753 0.28307 0.29373 0.30087 0.30480 0.31425 0.31582 0.32283 0.32999 0.33780 0.34026 0.34212 0.34958 0.35088 0.35738 0.36129 0.36793 0.37199 0.37659 0.38144 0.38679 0.39390 0.39665 0.40315 0.40648 0.41331 0.41503 0.42011 0.42190 0.42502 0.43665 0.44855 0.44947 0.45731 0.46724 0.47579 0.48711 0.50790 0.51386 0.52709 0.53893 0.55593 0.56551 0.56733 0.60032 0.60289 0.61641 0.62683 0.64446 0.66500 0.69242 0.69630 0.69846 0.74440 0.74523 0.75224 0.75906 0.81139 0.86817 0.90116 0.91925 0.92593 0.92968 0.94860 0.96231 0.97305 0.98247 1.00347 1.01209 1.02726 1.04215 1.09502 1.14641 1.15789 1.17296 1.18265 1.20963 1.21881 1.25156 1.28652 1.31166 1.36930 1.41867 1.43340 1.45953 7.50085 22.24516 22.38946 22.47858 22.50744 22.54579 22.55070 22.58320 22.59060 22.63887 22.68002 22.68477 22.71686 22.73554 22.75987 22.77401 22.80053 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Br C C C C C C C C C C C C C C C C H H H H H H H H H H H 0.017513 0.102230 0.339815 0.333345 -0.391905 -0.437660 -0.419184 -0.378349 -0.423990 0.463488 -0.248418 -0.234716 -0.354985 -0.391746 -0.199289 -0.192870 -0.221468 0.242168 0.250615 0.222451 0.231615 0.245745 0.225622 0.225839 0.248679 0.240503 0.251925 0.253028 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 C C C C C C C C C C C C C C C C 0.017513 0.102230 0.339815 0.333345 -0.149737 -0.187045 -0.196733 -0.146734 -0.178246 0.463488 -0.022796 -0.008877 -0.106307 -0.151243 0.052636 0.060158 -0.221468 0.00000 4.25688967e-01 -1.82661263e-01 1.38429866e-03 4.48896267e+02 6.17132396e+00 1.75313825e+02 2.73749909e+00 2.79233675e+00 7.40577352e+01 -0.0004 -0.0003 0.0003 2.1986 5.2746 12.3203 32.7090 33.6949 69.6786 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.7051 33.6897 69.6651 107.1989 141.2235 164.5143 208.5186 219.0501 282.4277 313.0093 346.6313 368.5200 409.4534 422.9265 438.2556 507.8599 542.2199 564.6139 590.9578 621.2055 650.2084 662.8778 706.2172 720.1018 748.9228 763.7234 787.9144 805.4098 824.2967 828.8508 833.2988 853.0320 881.0336 907.5920 933.6210 946.2916 961.6831 970.9016 982.2943 993.0060 1016.1697 1028.6202 1062.1200 1075.9492 1113.9540 1118.3700 1169.3433 1191.8840 1192.2191 1204.6637 1252.3337 1278.4066 1299.9160 1320.9720 1350.6201 1386.7707 1399.3527 1413.7863 1446.2647 1457.4304 1474.2870 1514.8910 1560.5970 1588.7446 1595.4528 1614.1541 1633.1352 3085.7297 3118.2063 3128.4052 3132.2341 3142.5978 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