Gaussian 09 GINC-KIMIK2064 CBGUSER 000081775 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 320.54059999999987 0 1 AuxInfo=1/0/N:10,11,12,13,14,15,8,9,1,2,3,4,5,6,7/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)(13,14)/rA:33SSSSSSSCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5s6;s1;s2;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8994.inp" -scrdir="/scratch/" chk=000081775.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000081775 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 32 32 32 32 32 32 32 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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 R31 R32 1 1 2 2 3 4 5 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 3 8 4 9 5 6 7 7 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 2.0495 1.835 2.0546 1.8087 2.0505 2.0507 2.0513 2.0515 1.5314 1.5313 1.5313 1.5313 1.5314 1.5313 1.0966 1.0973 1.0942 1.0966 1.0965 1.0964 1.0931 1.098 1.0962 1.0968 1.0974 1.0944 1.0967 1.0966 1.0966 1.0933 1.098 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 3 4 1 2 3 4 5 1 1 1 10 10 11 2 2 2 13 13 14 8 8 8 16 16 17 8 8 8 19 19 20 8 8 8 22 22 23 9 9 9 25 25 26 9 9 9 28 28 29 9 9 9 31 31 32 1 2 3 4 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 8 9 5 6 7 7 6 10 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 101.0736 101.7964 105.4377 105.3411 105.792 105.7957 105.9149 108.7013 108.3699 108.699 110.3128 110.3956 110.3046 108.6936 108.3653 108.6977 110.3134 110.4057 110.3071 111.8688 109.9484 113.7316 106.6939 108.3577 105.8369 111.6625 111.7303 110.8378 108.0843 107.1655 107.1326 113.531 109.6055 112.4135 104.9307 109.601 106.2416 111.9641 109.9028 113.7809 106.6271 108.3661 105.7805 111.7367 111.8058 110.7932 108.0994 107.0939 107.074 113.5738 109.5689 112.5102 104.8865 109.5825 106.184 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 3 3 3 9 4 4 4 1 2 3 4 1 1 1 11 11 11 12 12 12 1 1 1 10 10 10 12 12 12 1 1 1 10 10 10 11 11 11 2 2 2 14 14 14 15 15 15 2 2 2 13 13 13 15 15 15 2 2 2 13 13 13 14 14 14 1 1 1 1 2 2 2 2 3 4 5 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 3 8 8 8 4 9 9 9 5 6 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 5 10 11 12 6 13 14 15 7 7 6 5 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 90.0008 59.998 179.9043 -60.2006 90.0007 59.9991 179.899 -60.2064 89.9974 90.0014 -89.9961 -90.0013 54.9718 173.3288 -68.2012 -63.7191 54.6379 173.1079 174.113 -67.53 50.94 60.8748 -60.3141 -179.7213 179.7678 58.579 -60.8283 -58.0107 -179.1995 61.3932 74.956 -168.0807 -50.1713 -44.1867 72.7767 -169.314 -166.3594 -49.396 68.5133 55.1096 173.4136 -68.1878 -63.5713 54.7327 173.1313 174.2505 -67.4455 50.9531 60.9397 -60.3747 -179.7277 179.8209 58.5066 -60.8465 -57.9428 -179.2572 61.3898 74.8558 -168.2343 -50.3609 -44.2826 72.6272 -169.4993 -166.4645 -49.5546 68.3188 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 198 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 33 33 33 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= 11935 NPrTT= 53012 LenC2= 9895 LenP2D= 27237. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 5.85D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00299 0.00322 0.00349 0.00352 0.00352 0.00354 0.00391 0.00626 0.01124 0.01449 0.01714 0.02925 0.03664 0.03967 0.04198 0.05279 0.05377 0.05415 0.05445 0.05482 0.05494 0.05636 0.05667 0.05690 0.05698 0.05711 0.05748 0.05763 0.05948 0.06801 0.07266 0.07744 0.10447 0.13276 0.14517 0.15912 0.15990 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16004 0.16009 0.16013 0.16036 0.16042 0.16051 0.16056 0.16232 0.16298 0.16413 0.16500 0.16825 0.16944 0.18715 0.24112 0.25055 0.25136 0.25302 0.26461 0.27913 0.29005 0.29045 0.29274 0.29301 0.29307 0.29341 0.29392 0.29413 0.29515 0.29642 0.31652 0.33909 0.33918 0.33969 0.33982 0.34021 0.34054 0.34062 0.34063 0.34075 0.34084 0.34093 0.34118 0.34156 0.34278 0.34324 0.34454 0.34484 0.35227 0.38515 RFO step: Lambda=-2.16714397D-08. 1 2 3 0.00157983 0.00000130 0.00000000 0.00000046 0.00000000 0.00000000 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 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 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 4.24211 3.69696 4.24190 3.69715 4.35768 4.35760 4.29282 4.29276 2.90737 2.92344 2.90714 2.90733 2.92344 2.90710 2.08591 2.09291 2.08707 2.08873 2.08791 2.09160 2.08666 2.09332 2.08646 2.08592 2.09291 2.08708 2.08870 2.08792 2.09160 2.08663 2.09332 2.08644 1.81658 1.81688 1.87431 1.87448 1.88928 1.88982 1.87330 1.90540 1.77752 1.90977 1.95372 1.95734 1.95100 1.90536 1.77744 1.90978 1.95381 1.95738 1.95098 1.94358 1.91102 1.93703 1.89270 1.89336 1.88465 1.94725 1.95105 1.89849 1.89700 1.88518 1.88267 1.94183 1.90661 1.95076 1.88124 1.88524 1.89632 1.94360 1.91102 1.93700 1.89271 1.89337 1.88464 1.94708 1.95114 1.89855 1.89703 1.88523 1.88260 1.94184 1.90663 1.95073 1.88122 1.88522 1.89637 1.46659 1.05971 3.12785 -1.08842 1.46526 1.06136 3.12954 -1.08681 1.60138 1.60010 -1.38819 -1.38838 1.03611 3.12912 -1.07516 -0.91836 1.17465 -3.02963 -3.12755 -1.03454 1.04436 1.08747 -1.04085 -3.11789 3.12080 0.99248 -1.08456 -0.94976 -3.07807 1.12807 1.16526 -3.04308 -0.94390 -0.95176 1.12309 -3.06092 3.12077 -1.08757 1.01161 1.03685 3.12988 -1.07442 -0.91753 1.17550 -3.02880 -3.12680 -1.03377 1.04511 1.08883 -1.03947 -3.11652 3.12210 0.99380 -1.08325 -0.94834 -3.07665 1.12948 1.16684 -3.04151 -0.94228 -0.95016 1.12468 -3.05928 3.12223 -1.08612 1.01311 0.00001 -0.00003 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0.00007 -0.00004 -0.00003 -0.00003 0.00002 0.00023 0.00067 -0.00033 -0.00004 -0.00002 -0.00004 -0.00002 0.00001 -0.00002 -0.00007 -0.00004 -0.00006 -0.00002 0.00000 -0.00001 -0.00003 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00005 0.00004 0.00003 0.00007 0.00006 0.00005 0.00002 0.00001 0.00000 0.00000 0.00003 0.00002 0.00003 0.00006 0.00005 -0.00002 0.00000 -0.00001 -0.00004 -0.00002 -0.00004 -0.00007 -0.00005 -0.00006 -0.00002 0.00000 -0.00002 0.00009 0.00008 0.00007 0.00012 0.00011 0.00010 0.00006 0.00004 0.00004 0.00005 -0.00018 0.00011 -0.00021 0.00001 0.00005 0.00003 -0.00001 0.00000 0.00004 0.00001 0.00001 0.00004 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 -0.00004 0.00004 -0.00001 0.00017 -0.00001 -0.00008 0.00004 0.00001 0.00004 -0.00003 -0.00003 -0.00003 0.00002 0.00003 0.00004 -0.00003 -0.00001 -0.00004 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 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-0.00004 -0.00009 -0.00007 -0.00007 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00003 0.00001 0.00002 4.24217 3.69683 4.24200 3.69699 4.35766 4.35762 4.29287 4.29280 2.90737 2.92348 2.90714 2.90735 2.92347 2.90710 2.08591 2.09290 2.08708 2.08873 2.08790 2.09160 2.08666 2.09330 2.08645 2.08591 2.09290 2.08708 2.08870 2.08791 2.09160 2.08663 2.09331 2.08644 1.81649 1.81679 1.87435 1.87450 1.88936 1.88980 1.87334 1.90543 1.77751 1.90981 1.95371 1.95731 1.95099 1.90536 1.77743 1.90982 1.95381 1.95737 1.95096 1.94359 1.91102 1.93699 1.89272 1.89337 1.88465 1.94723 1.95107 1.89849 1.89697 1.88519 1.88267 1.94178 1.90662 1.95076 1.88126 1.88526 1.89633 1.94361 1.91102 1.93698 1.89272 1.89335 1.88466 1.94708 1.95114 1.89854 1.89702 1.88525 1.88261 1.94180 1.90663 1.95074 1.88122 1.88524 1.89637 1.46636 1.06015 3.12829 -1.08799 1.46562 1.06016 3.12834 -1.08801 1.60207 1.59989 -1.38734 -1.38890 1.03607 3.12910 -1.07519 -0.91839 1.17464 -3.02966 -3.12755 -1.03451 1.04437 1.08742 -1.04088 -3.11793 3.12077 0.99247 -1.08458 -0.94984 -3.07813 1.12800 1.16528 -3.04306 -0.94387 -0.95177 1.12306 -3.06093 3.12079 -1.08756 1.01163 1.03685 3.12990 -1.07440 -0.91753 1.17552 -3.02878 -3.12676 -1.03371 1.04518 1.08877 -1.03952 -3.11657 3.12205 0.99376 -1.08330 -0.94843 -3.07672 1.12941 1.16686 -3.04151 -0.94227 -0.95015 1.12466 -3.05928 3.12226 -1.08611 1.01313 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000008 0.004958 0.001580 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.089201e-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 R27 R28 R29 R30 R31 R32 1 1 2 2 3 4 5 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 3 8 4 9 5 6 7 7 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 2.2448 1.9563 2.2447 1.9564 2.306 2.3059 2.2717 2.2716 1.5385 1.547 1.5384 1.5385 1.547 1.5384 1.1038 1.1075 1.1044 1.1053 1.1049 1.1068 1.1042 1.1077 1.1041 1.1038 1.1075 1.1044 1.1053 1.1049 1.1068 1.1042 1.1077 1.1041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 3 4 1 2 3 4 5 1 1 1 10 10 11 2 2 2 13 13 14 8 8 8 16 16 17 8 8 8 19 19 20 8 8 8 22 22 23 9 9 9 25 25 26 9 9 9 28 28 29 9 9 9 31 31 32 1 2 3 4 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 8 9 5 6 7 7 6 10 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 104.0821 104.0993 107.3899 107.3999 108.2477 108.2785 107.3324 109.1717 101.8446 109.4218 111.9398 112.1475 111.7841 109.169 101.8396 109.4224 111.9449 112.1499 111.783 111.3587 109.4935 110.9837 108.4439 108.4817 107.9823 111.569 111.7867 108.7755 108.69 108.0126 107.869 111.2589 109.2409 111.7702 107.7872 108.0163 108.6512 111.3602 109.4935 110.9821 108.4443 108.4819 107.9819 111.5592 111.7923 108.779 108.6919 108.0157 107.8648 111.2591 109.2421 111.7684 107.7859 108.0153 108.6539 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 3 3 3 9 4 4 4 1 2 3 4 1 1 1 11 11 11 12 12 12 1 1 1 10 10 10 12 12 12 1 1 1 10 10 10 11 11 11 2 2 2 14 14 14 15 15 15 2 2 2 13 13 13 15 15 15 2 2 2 13 13 13 14 14 1 1 1 1 2 2 2 2 3 4 5 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 3 8 8 8 4 9 9 9 5 6 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 5 10 11 12 6 13 14 15 7 7 6 5 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 84.0292 60.7171 179.2129 -62.3621 83.9532 60.8113 179.3092 -62.2695 91.7526 91.6791 -79.5374 -79.5482 59.3646 179.2852 -61.6024 -52.618 67.3025 -173.585 -179.1954 -59.2749 59.8376 62.3073 -59.6363 -178.6421 178.8088 56.8651 -62.1406 -54.417 -176.3607 64.6336 66.7646 -174.3554 -54.0816 -54.5316 64.3483 -175.3778 178.8069 -62.3131 57.9607 59.4072 179.3291 -61.5599 -52.5706 67.3513 -173.5377 -179.1524 -59.2306 59.8804 62.3856 -59.5574 -178.5636 178.8834 56.9404 -62.0658 -54.3361 -176.2791 64.7147 66.855 -174.2657 -53.9888 -54.4399 64.4394 -175.2837 178.8908 -62.2298 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 320.54059999999987 AuxInfo=1/0/N:10,11,12,13,14,15,8,9,1,2,3,4,5,6,7/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)(13,14)/rA:33SSSSSSSCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5s6;s1;s2;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.386820 0.000000 2.049482 5.684802 0.000000 5.686936 2.054605 5.738201 0.000000 3.262260 4.153942 2.050519 4.224680 0.000000 4.154999 3.264374 4.224393 2.050689 3.274775 0.000000 4.212885 4.214518 3.271379 3.271708 2.051309 2.051452 0.000000 1.834975 5.763634 3.002025 6.632138 3.979820 5.505649 5.491714 0.000000 5.756402 1.808701 6.615451 3.002036 5.485105 3.980987 5.482106 6.075643 0.000000 2.741195 7.130434 3.260080 7.921438 4.663319 6.670895 6.299780 1.531357 7.575912 0.000000 2.735539 6.172757 4.399339 7.185555 5.277191 6.172847 6.587127 1.531319 6.037903 2.513583 0.000000 2.741149 4.877432 3.262773 6.049404 3.439098 5.335986 5.201848 1.531348 5.440784 2.514871 2.513450 0.000000 7.123682 2.718752 7.908623 3.259966 6.655534 4.665874 6.295264 7.577179 1.531285 9.078430 7.511865 6.957511 0.000000 6.163356 2.713284 7.162409 4.399337 6.145029 5.277415 6.572700 6.028668 1.531379 7.502724 5.776071 5.269002 2.513582 0.000000 4.867629 2.718841 6.033403 3.262863 5.317590 3.441945 5.195816 5.443384 1.531312 6.959135 5.281794 5.195352 2.514936 2.513509 0.000000 2.901334 7.844924 3.598242 8.464703 5.296756 7.023917 6.716904 2.190553 8.178671 1.096579 2.812765 3.481381 9.649898 8.183628 7.387011 0.000000 3.723818 7.655862 4.266637 8.658056 5.474923 7.563219 7.228340 2.166981 8.037952 1.097330 2.711512 2.818367 9.564123 7.761440 7.523534 1.760096 0.000000 3.047161 7.219887 2.813221 7.910789 4.223273 6.658183 5.953755 2.211544 7.911398 1.094167 3.491169 2.743822 9.393404 7.932384 7.398367 1.776362 1.748329 0.000000 2.943783 5.454949 4.737807 6.520141 5.285295 5.676492 6.396609 2.187939 5.097387 3.481053 1.096558 2.763875 6.537156 4.820182 4.310969 3.817852 3.734817 4.359555 0.000000 2.939606 6.987522 4.734916 7.804949 5.909599 6.593470 7.055902 2.188701 6.749913 2.769488 1.096451 3.481333 8.166164 6.584175 5.801998 2.622315 3.037203 3.815555 1.775129 0.000000 3.728216 6.714828 5.179079 7.942618 5.968059 7.097031 7.446400 2.177489 6.559003 2.773937 1.096385 2.778352 8.042865 6.054582 5.973113 3.187972 2.516078 3.758826 1.764694 1.764235 0.000000 3.107176 5.101782 2.886326 6.146620 2.919461 5.434744 4.888494 2.208276 5.982529 2.694217 3.479964 1.093096 7.451106 5.924745 5.856868 3.717206 3.049359 2.466657 3.824310 4.350742 3.721201 0.000000 3.714731 5.408837 4.298298 6.824227 4.423195 6.305476 6.229878 2.163077 5.844608 2.858760 2.666330 1.097967 7.361426 5.382520 5.737538 3.867789 2.726269 3.194194 2.958969 3.701988 2.477358 1.737484 0.000000 2.868993 3.824025 3.534626 5.100243 3.221110 4.597224 4.749917 2.197000 4.351473 3.480114 2.859587 1.096207 5.864975 4.238645 4.193842 4.340443 3.854962 3.730516 2.672438 3.853385 3.256711 1.788990 1.755127 0.000000 7.841454 2.886651 8.454381 3.600797 7.011053 5.300696 6.713465 8.180766 2.191805 9.650527 8.192662 7.386451 1.096752 2.813023 3.482397 10.306620 10.084622 9.898669 7.252609 8.932047 8.643078 7.791817 7.718076 6.293332 0.000000 7.645642 3.699430 8.642393 4.266049 7.545538 5.477268 7.223744 8.035032 2.166417 9.560786 7.766048 7.517586 1.097435 2.711556 2.817139 10.080953 9.998195 9.979706 6.726872 8.355850 8.254497 8.124510 7.845556 6.444417 1.759556 0.000000 7.215521 3.029433 7.903660 2.813607 6.649582 4.227709 5.954964 7.918417 2.212264 9.398741 7.946848 7.402597 1.094410 3.491777 2.744902 9.903081 9.987973 9.664759 7.002103 8.522434 8.590347 7.834346 7.936167 6.326240 1.776794 1.747956 0.000000 5.445907 2.927918 6.494624 4.739397 5.646172 5.285971 6.380491 5.085377 2.189019 6.525875 4.818064 4.295237 3.481729 1.096695 2.764611 7.241552 6.720727 6.985619 3.921376 5.692697 5.024248 5.014995 4.327138 3.322703 3.819221 3.734831 4.361129 0.000000 6.980733 2.923761 7.783484 4.736431 6.567139 5.910573 7.041721 6.740692 2.189787 8.156480 6.583069 5.789260 2.770135 1.096575 3.482065 8.922584 8.350147 8.507646 5.693754 7.464020 6.759995 6.329276 5.803830 4.781737 2.623148 3.037873 3.816728 1.775510 0.000000 6.702782 3.704017 7.918413 5.178724 7.069219 5.968930 7.433628 6.546749 2.177116 8.031643 6.050572 5.957335 2.773509 1.096566 2.777811 8.632273 8.247565 8.574403 5.021274 6.757868 6.288797 6.724971 6.004075 4.981597 3.187066 2.515488 3.758849 1.764136 1.763812 0.000000 5.092041 3.088111 6.134835 2.885870 5.422009 2.922650 4.887036 5.989416 2.208890 7.456271 5.941025 5.861223 2.695733 3.480663 1.093260 7.795601 8.133356 7.833637 5.033943 6.345444 6.743271 6.430588 6.531095 4.898740 3.719643 3.049741 2.469157 3.825300 4.352321 3.721586 0.000000 5.398010 3.690692 6.807589 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0.5542 -64.5270 -0.7052 -0.3547 -49.3648 -0.1692 -1545.5761 -1171.9850 -684.6616 -0.5282 -23.0913 -0.2721 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 0 0 0 0 0 320.54059999999987 AuxInfo=1/0/N:10,11,12,13,14,15,8,9,1,2,3,4,5,6,7/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)(13,14)/rA:33SSSSSSSCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5s6;s1;s2;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.213159 0.000000 2.244828 5.906102 0.000000 5.906183 2.244715 6.123760 0.000000 3.667569 4.622170 2.305984 4.610300 0.000000 4.622521 3.667683 4.609354 2.305944 3.659983 0.000000 4.809287 4.808877 3.709256 3.709921 2.271663 2.271632 0.000000 1.956348 5.445315 3.317174 6.751060 4.382104 6.020661 6.084620 0.000000 5.440633 1.956449 6.747001 3.317542 6.017720 4.381423 6.083048 5.714694 0.000000 2.858530 6.892865 3.578293 8.113083 5.046500 7.208723 6.925176 1.538512 7.251881 0.000000 2.731850 5.629561 4.645322 7.135302 5.659282 6.578124 7.105283 1.547020 5.380830 2.557120 0.000000 2.862775 4.590209 3.605522 6.090215 3.813456 5.791381 5.705224 1.538394 5.257763 2.553083 2.554673 0.000000 6.888498 2.858558 8.110072 3.580000 7.207617 5.047168 6.925684 7.251838 1.538495 8.789414 6.870407 6.765620 0.000000 5.622714 2.731835 7.129342 4.645499 6.573202 5.657857 7.102279 5.378290 1.547017 6.868719 4.806647 4.866940 2.557180 0.000000 4.584415 2.862852 6.084360 3.604763 5.786882 3.811512 5.702074 5.256819 1.538369 6.764238 4.869248 5.196978 2.553083 2.554633 0.000000 3.034340 7.598040 3.953271 8.718175 5.749577 7.619754 7.443675 2.196007 7.757775 1.103817 2.769082 3.516996 9.278884 7.410267 7.086501 0.000000 3.855905 7.318211 4.554875 8.748775 5.775230 8.063071 7.776228 2.175044 7.676247 1.107518 2.858973 2.791164 9.207886 7.088596 7.353385 1.794031 0.000000 3.050191 7.086245 2.998059 8.111449 4.501322 7.097589 6.473498 2.191746 7.696123 1.104432 3.517634 2.817299 9.221638 7.456616 7.228663 1.791952 1.789305 0.000000 2.904990 4.801099 4.934410 6.361791 5.623235 6.000674 6.829976 2.207304 4.338415 3.523937 1.105307 2.785743 5.802628 3.773344 3.850233 3.795987 3.862213 4.371237 0.000000 2.880267 6.444415 4.909947 7.773949 6.262979 6.975485 7.566672 2.209708 6.015453 2.810558 1.104873 3.522704 7.454790 5.538159 5.268566 2.567725 3.231490 3.801958 1.795864 0.000000 3.753426 6.139505 5.475811 7.856511 6.373644 7.511567 7.977204 2.172688 5.895094 2.806784 1.106827 2.824496 7.352196 5.055432 5.601486 3.101856 2.660293 3.837266 1.789797 1.787816 0.000000 3.109572 4.866929 3.085037 6.104475 3.076029 5.697902 5.187893 2.194947 5.859642 2.780648 3.520397 1.104214 7.323429 5.652809 5.814977 3.809073 3.094470 2.592459 3.807958 4.377025 3.831549 0.000000 3.855025 5.138007 4.612037 6.865055 4.756577 6.796363 6.715454 2.171841 5.742597 2.828708 2.810619 1.107736 7.213651 5.073142 5.866491 3.826860 2.613552 3.217385 3.131157 3.835068 2.627904 1.787089 0.000000 2.997939 3.508712 3.916673 5.126143 3.693520 5.076973 5.295548 2.201281 4.189631 3.519233 2.812953 1.104107 5.682410 3.877502 4.254788 4.371646 3.824383 3.812312 2.590395 3.819032 3.199359 1.786755 1.796779 0.000000 7.594266 3.034758 8.716298 3.956175 7.619880 5.751201 7.445474 7.758166 2.196012 9.279611 7.411893 7.088347 1.103819 2.768838 3.516995 9.858322 9.601136 9.696269 6.367175 8.098193 7.772290 7.618394 7.415008 5.995249 0.000000 7.311925 3.855958 8.743996 4.556062 8.060741 5.774989 7.775735 7.674334 2.175030 9.206068 7.088316 7.353078 1.107518 2.859460 2.790823 9.598536 9.613894 9.735337 5.987971 7.560655 7.547261 8.015139 7.766041 6.310149 1.794037 0.000000 7.083491 3.049758 8.109796 2.999722 7.097714 4.502803 6.475118 7.697442 2.191711 9.222654 7.459686 7.231474 1.104433 3.517623 2.817627 9.696422 9.738054 9.560082 6.422914 7.999992 8.051295 7.670568 7.798839 6.149859 1.791956 1.789302 0.000000 4.793378 2.905608 6.354739 4.934126 5.994467 5.620874 6.825637 4.335207 2.207168 5.800593 3.773301 3.846875 3.523895 1.105293 2.784937 6.365409 5.988109 6.419300 2.795609 4.585125 3.992576 4.710196 4.022843 2.929583 3.796080 3.862194 4.371115 0.000000 6.437754 2.879480 7.768220 4.910253 6.970560 6.261659 7.563766 6.012783 2.209781 7.453130 5.537734 5.265891 2.811306 1.104880 3.522679 8.096684 7.561022 7.996916 4.584705 6.367811 5.636295 5.982452 5.317681 4.281990 2.568268 3.233145 3.802276 1.795879 0.000000 6.131968 3.753444 7.850082 5.476174 7.506608 6.372592 7.974479 5.891340 2.172732 7.349403 5.053749 5.597981 2.806305 1.106828 2.825187 7.769653 7.546172 8.047382 3.990421 5.635239 5.251564 6.479492 5.752163 4.694313 3.100469 2.660304 3.837077 1.789823 1.787776 0.000000 4.864596 3.110517 6.101850 3.085084 5.696690 3.076032 5.187443 5.861566 2.194916 7.324445 5.657310 5.818154 2.779972 3.520364 1.104198 7.618566 8.017627 7.670367 4.715697 5.987124 6.484729 6.284034 6.602376 4.892704 3.808751 3.092794 2.592164 3.807649 4.377049 3.831700 0.000000 5.128944 3.855044 6.856795 4.612168 6.790585 4.754931 6.712061 5.737791 2.171838 7.208598 5.070977 5.863034 2.829493 2.809905 1.107740 7.409434 7.762534 7.792771 4.021156 5.315911 5.751541 6.596439 6.450214 4.990668 3.827249 2.614116 3.219043 3.128962 3.834866 2.627965 1.787065 0.000000 3.502065 2.997140 5.118127 3.913627 5.069358 3.688694 5.288882 4.188923 2.201230 5.681152 3.881828 4.254206 3.519148 2.813544 1.104099 5.993966 6.310759 6.146512 2.935833 4.287024 4.699846 4.888152 4.993800 3.407795 4.371584 3.824433 3.812054 2.590273 3.819084 3.201376 1.786723 1.796805 0.000000 0.3008815 0.2075640 0.1414121 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= 231 231 231 231 231 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 11935 NPrTT= 53012 LenC2= 9785 LenP2D= 26886. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 6.43D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 227 227 227 227 227 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -3100.58165134420 -3100.51068198182 0.070969362378 -3100.87418201406 -0.363500032231 -3100.93382840188 -0.059646387827 -3101.00033333962 -0.066504937733 -3101.00312230382 -0.002788964201 -3101.00379670461 -0.000674400791 -3101.00386039006 -0.000063685456 -3101.00386742587 -0.000007035809 -3101.00420321894 -0.000335793072 -3101.00420346241 -0.000000243470 -3101.00420316056 0.000000301852 -3101.00420415008 -0.000000989516 -3101.00420416914 -0.000000019064 -3101.00420417013 -0.000000000993 -3101.00420417021 -0.000000000070 -3101.00420417024 -0.000000000036 -3101.00420417 17 3.093996494227e+03 -1.155935853828e+04 3.260568105210e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197212 IEndB= 197212 NGot= 402653184 MDV= 402531419 LenX= 402531419 LenY= 402472414 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.13716622e-02 -2.02652394e+00 6.35681643e-04 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 16 16 16 16 16 16 16 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.020400840 -0.034469027 -0.063768004 -0.024152917 -0.025637863 0.069826231 -0.073705471 0.042470146 -0.007480703 0.073471512 0.040267307 0.008558591 0.015632783 -0.023145937 0.086119066 -0.015506305 -0.022160962 -0.086233426 0.000117891 0.088468705 0.000448189 -0.012915259 -0.015885026 0.025417651 0.015351199 -0.019861204 -0.030249526 -0.009257970 -0.006986869 0.001405610 0.003914114 0.000138222 -0.008601286 0.002287949 -0.011596644 0.008039843 0.010205402 -0.008498935 -0.002608280 -0.003670004 -0.000940568 0.008144716 -0.001929915 -0.013008628 -0.009434420 -0.001433620 0.000833408 -0.005340177 -0.000843761 -0.006284726 0.003782087 0.002189907 0.007374693 0.001465122 0.006168464 -0.000234400 -0.001477933 -0.002485558 0.000522715 -0.005573568 -0.002831712 -0.001739811 0.005572715 -0.000559852 0.008357576 0.000530521 -0.002827676 -0.006515460 0.002229364 0.005173100 0.002714856 -0.001382542 0.001160900 0.000903688 0.005367460 0.001000893 -0.006183195 -0.003801314 -0.002301177 0.007319012 -0.001326275 -0.006115876 0.000001389 0.001476609 0.002427405 0.000671586 0.005527940 0.002798110 -0.001616827 -0.005515836 0.000652743 0.008338070 -0.000342304 0.002692720 -0.006453063 -0.002399241 -0.005108860 0.002837773 0.001623121 0.088468705 0.023523616 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -3101.10931825288 -3101.10933970325 -0.000021450374 -3101.10933807789 0.000001625368 -3101.10934134514 -0.000003267253 -3101.10960034509 -0.000258999951 -3101.10960005834 0.000000286749 -3101.10959852907 0.000001529272 -3101.10960113468 -0.000002605610 -3101.10960121439 -0.000000079714 -3101.10960121597 -0.000000001579 -3101.10960121619 -0.000000000217 -3101.10960121622 -0.000000000034 -3101.10960121625 -0.000000000027 -3101.10960122 13 3.091383746811e+03 -1.131593149773e+04 3.140857416983e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197212 IEndB= 197212 NGot= 402653184 MDV= 402531419 LenX= 402531419 LenY= 402472414 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74118 1.22714 0.98024 1.00689 1.09277 0.91966 1.80711 1.78616 1.79775 0.21029 0.21346 0.21204 0.79928 0.52601 0.67468 0.88949 0.40078 0.66688 0.74118 1.22714 0.98024 1.00689 1.09278 0.91963 1.80710 1.78621 1.79771 0.21029 0.21345 0.21205 0.79913 0.52675 0.67408 0.88976 0.40068 0.66673 0.74126 1.22702 0.98144 1.00633 1.11866 0.90594 1.79424 1.79261 1.80150 0.21288 0.21245 0.21114 0.61855 0.60652 0.72387 0.69069 0.61574 0.78432 0.74126 1.22702 0.98144 1.00633 1.11867 0.90592 1.79418 1.79273 1.80144 0.21289 0.21243 0.21115 0.61772 0.60815 0.72309 0.68978 0.61816 0.78279 0.74127 1.22701 0.98149 1.00642 1.12192 0.90071 1.79391 1.80253 1.79175 0.21248 0.21107 0.21333 0.62151 0.73652 0.58396 0.63722 0.81531 0.64345 0.74127 1.22701 0.98149 1.00642 1.12193 0.90069 1.79403 1.80238 1.79177 0.21246 0.21109 0.21332 0.62318 0.73459 0.58423 0.63988 0.81234 0.64380 0.74127 1.22700 0.98148 1.00645 1.12513 0.89898 1.79350 1.79120 1.80344 0.21245 0.21325 0.21077 0.61745 0.57843 0.75054 0.61467 0.62994 0.81832 1.17458 0.81402 0.72135 0.63808 0.87880 0.78674 0.82287 0.07741 0.09849 0.08256 1.17458 0.81402 0.72136 0.63805 0.87930 0.78573 0.82336 0.07718 0.09873 0.08241 1.17426 0.81430 0.72547 0.67715 0.84592 0.93060 0.92784 0.09601 0.22263 0.21588 1.17426 0.81429 0.72469 0.69367 0.92303 0.85907 0.92024 0.20699 0.12752 0.21323 1.17426 0.81429 0.72492 0.68173 0.92069 0.92640 0.85782 0.20480 0.21203 0.11157 1.17426 0.81430 0.72547 0.67713 0.84608 0.93043 0.92785 0.09623 0.22247 0.21583 1.17426 0.81429 0.72469 0.69369 0.92270 0.85960 0.92003 0.20646 0.12839 0.21292 1.17426 0.81429 0.72491 0.68180 0.92080 0.92631 0.85785 0.20506 0.21184 0.11164 0.50905 0.26075 0.50794 0.28120 0.50715 0.25180 0.50888 0.26194 0.50825 0.25497 0.50640 0.26842 0.50783 0.25888 0.50786 0.28261 0.50716 0.25255 0.50905 0.26078 0.50794 0.28120 0.50716 0.25182 0.50889 0.26193 0.50825 0.25499 0.50640 0.26841 0.50784 0.25890 0.50786 0.28261 0.50713 0.25234 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 29 30 31 32 33 S S S S S S S C C C C C C C C H H H H H H H H H H H H H H H H H H 0.048204 0.048199 -0.045148 -0.045131 -0.041851 -0.041871 -0.014251 -0.094909 -0.094711 -0.630058 -0.656982 -0.628510 -0.630059 -0.657038 -0.628764 0.230196 0.210852 0.241054 0.229183 0.236780 0.225186 0.233289 0.209530 0.240295 0.230171 0.210853 0.241028 0.229181 0.236762 0.225194 0.233267 0.209534 0.240526 0.00000 -8.89471032e-03 -2.26043514e+00 4.25184145e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0226 -5.7455 0.0108 5.7455 -139.3740 -146.2048 -149.1744 -0.0310 -5.3911 0.0183 5.5437 -1.2870 -4.2567 -0.0310 -5.3911 0.0183 -1.4472 -322.5695 1.3215 -0.2030 -137.0585 0.4685 -0.3386 -105.3921 0.4498 -0.2565 -5856.2809 -4345.3347 -907.7482 1.4490 -72.4000 0.8433 4.0117 -57.2806 3.9167 -1672.7692 -1144.1856 -871.4090 1.2336 -23.0756 0.4574 0 -3101.1096012 5.298E-9 1.124E-5 4.1216151,-0.9568826,-3.1647324,-0.0230279,-4.0081179,0.0135868 C01 [X(C8H18S7)] -0.0088947 -2.2604351 0.0042518 @ -0.000001651 -0.000034084 0.000002923 -0.000005222 -0.000049078 -0.000011854 -0.000001766 -0.000002939 0.000004604 0.000020701 0.000012442 0.000003715 -0.000009513 0.000004849 -0.000005444 -0.000008885 0.000002435 -0.000011880 0.000008406 0.000001159 0.000010462 0.000007920 0.000047374 -0.000013446 -0.000006444 0.000046074 0.000024473 -0.000008336 -0.000009944 -0.000006419 0.000001719 -0.000006887 -0.000010868 0.000001420 -0.000007116 0.000005026 0.000010144 -0.000005960 0.000006141 -0.000004339 -0.000010334 0.000009248 -0.000004754 -0.000009539 -0.000004046 0.000002277 0.000001048 -0.000006245 0.000000119 0.000003411 -0.000009254 0.000002781 0.000001444 -0.000007635 0.000000466 0.000001798 -0.000006057 0.000007904 -0.000002480 -0.000003880 -0.000001534 0.000000516 -0.000004745 -0.000007010 -0.000001692 -0.000011216 -0.000002769 0.000003497 -0.000007749 -0.000009718 -0.000001335 -0.000001408 -0.000002170 0.000002053 0.000005241 -0.000001066 0.000003409 0.000009979 -0.000001563 0.000002876 0.000010804 0.000000466 0.000001736 0.000004334 -0.000005443 0.000000194 0.000002860 0.000001583 0.000001633 0.000003951 0.000007184 -0.000000944 0.000007206 0.000004340 0.000005824 0.000009825 0.000004752 -0.000001442 0.000001352 320.54059999999987 AuxInfo=1/0/N:10,11,12,13,14,15,8,9,1,2,3,4,5,6,7/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)(13,14)/rA:33SSSSSSSCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5s6;s1;s2;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000081775 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C8H18S7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 320.54059999999987 0 1 AuxInfo=1/0/N:10,11,12,13,14,15,8,9,1,2,3,4,5,6,7/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)(13,14)/rA:33SSSSSSSCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5s6;s1;s2;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15951.inp" -scrdir="/scratch/" chk=000081775-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000081775 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 32 32 32 32 32 32 32 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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| 0.000061 0.000019 0.056833 0.019865 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.083301e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1982.5807074179 242 516 242 89 89 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 33 33 33 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 0 0 0 0 0 320.54059999999987 AuxInfo=1/0/N:10,11,12,13,14,15,8,9,1,2,3,4,5,6,7/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)(13,14)/rA:33SSSSSSSCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5s6;s1;s2;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.213159 0.000000 2.244828 5.906102 0.000000 5.906183 2.244715 6.123760 0.000000 3.667569 4.622169 2.305984 4.610300 0.000000 4.622522 3.667683 4.609354 2.305945 3.659983 0.000000 4.809287 4.808876 3.709255 3.709921 2.271663 2.271632 0.000000 1.956348 5.445316 3.317174 6.751061 4.382104 6.020662 6.084620 0.000000 5.440633 1.956449 6.747001 3.317542 6.017720 4.381423 6.083048 5.714695 0.000000 2.858530 6.892866 3.578293 8.113083 5.046500 7.208723 6.925175 1.538512 7.251882 0.000000 2.731850 5.629561 4.645322 7.135302 5.659281 6.578124 7.105283 1.547020 5.380830 2.557121 0.000000 2.862775 4.590209 3.605522 6.090214 3.813455 5.791381 5.705224 1.538394 5.257763 2.553083 2.554673 0.000000 6.888499 2.858558 8.110072 3.580001 7.207617 5.047169 6.925685 7.251839 1.538494 8.789414 6.870406 6.765619 0.000000 5.622715 2.731835 7.129343 4.645500 6.573202 5.657857 7.102279 5.378291 1.547017 6.868720 4.806647 4.866940 2.557179 0.000000 4.584416 2.862853 6.084361 3.604763 5.786882 3.811513 5.702074 5.256820 1.538369 6.764238 4.869248 5.196978 2.553084 2.554633 0.000000 3.034339 7.598040 3.953271 8.718174 5.749576 7.619753 7.443674 2.196006 7.757775 1.103817 2.769082 3.516996 9.278884 7.410267 7.086501 0.000000 3.855905 7.318211 4.554875 8.748775 5.775230 8.063072 7.776227 2.175044 7.676248 1.107518 2.858974 2.791164 9.207886 7.088597 7.353386 1.794032 0.000000 3.050191 7.086245 2.998059 8.111450 4.501322 7.097589 6.473498 2.191745 7.696123 1.104432 3.517634 2.817300 9.221639 7.456616 7.228663 1.791952 1.789305 0.000000 2.904990 4.801099 4.934410 6.361791 5.623235 6.000674 6.829976 2.207304 4.338415 3.523938 1.105307 2.785743 5.802628 3.773344 3.850233 3.795987 3.862213 4.371238 0.000000 2.880267 6.444415 4.909947 7.773950 6.262979 6.975485 7.566672 2.209708 6.015454 2.810558 1.104874 3.522704 7.454790 5.538160 5.268566 2.567725 3.231491 3.801958 1.795864 0.000000 3.753426 6.139505 5.475812 7.856511 6.373644 7.511567 7.977203 2.172688 5.895095 2.806785 1.106827 2.824496 7.352196 5.055432 5.601486 3.101856 2.660294 3.837267 1.789797 1.787816 0.000000 3.109572 4.866929 3.085037 6.104475 3.076028 5.697903 5.187893 2.194947 5.859642 2.780648 3.520396 1.104214 7.323429 5.652809 5.814978 3.809073 3.094470 2.592459 3.807958 4.377025 3.831549 0.000000 3.855025 5.138008 4.612037 6.865055 4.756577 6.796364 6.715454 2.171841 5.742598 2.828708 2.810619 1.107736 7.213651 5.073142 5.866491 3.826860 2.613552 3.217385 3.131157 3.835068 2.627904 1.787089 0.000000 2.997938 3.508712 3.916673 5.126143 3.693520 5.076974 5.295548 2.201282 4.189632 3.519233 2.812953 1.104107 5.682410 3.877503 4.254788 4.371646 3.824384 3.812312 2.590395 3.819032 3.199359 1.786755 1.796779 0.000000 7.594267 3.034759 8.716299 3.956176 7.619880 5.751202 7.445475 7.758167 2.196012 9.279611 7.411893 7.088347 1.103819 2.768838 3.516996 9.858323 9.601136 9.696269 6.367175 8.098194 7.772290 7.618394 7.415009 5.995249 0.000000 7.311925 3.855958 8.743996 4.556062 8.060741 5.774989 7.775735 7.674335 2.175029 9.206068 7.088315 7.353077 1.107518 2.859459 2.790823 9.598535 9.613894 9.735337 5.987970 7.560655 7.547261 8.015138 7.766041 6.310149 1.794038 0.000000 7.083490 3.049758 8.109796 2.999722 7.097713 4.502803 6.475118 7.697442 2.191710 9.222654 7.459685 7.231472 1.104433 3.517621 2.817626 9.696421 9.738053 9.560081 6.422914 7.999992 8.051294 7.670567 7.798839 6.149859 1.791956 1.789301 0.000000 4.793378 2.905609 6.354740 4.934126 5.994467 5.620875 6.825637 4.335207 2.207168 5.800593 3.773301 3.846875 3.523895 1.105294 2.784937 6.365409 5.988110 6.419300 2.795609 4.585126 3.992576 4.710196 4.022844 2.929583 3.796080 3.862193 4.371115 0.000000 6.437754 2.879481 7.768220 4.910253 6.970560 6.261659 7.563766 6.012784 2.209781 7.453130 5.537733 5.265891 2.811305 1.104880 3.522679 8.096684 7.561023 7.996916 4.584705 6.367812 5.636294 5.982452 5.317681 4.281991 2.568268 3.233145 3.802275 1.795879 0.000000 6.131968 3.753444 7.850082 5.476175 7.506608 6.372592 7.974479 5.891340 2.172732 7.349403 5.053748 5.597980 2.806305 1.106828 2.825187 7.769652 7.546172 8.047382 3.990420 5.635239 5.251564 6.479491 5.752163 4.694313 3.100469 2.660304 3.837077 1.789822 1.787776 0.000000 4.864597 3.110517 6.101850 3.085084 5.696690 3.076032 5.187443 5.861567 2.194917 7.324446 5.657310 5.818154 2.779973 3.520364 1.104199 7.618566 8.017628 7.670367 4.715697 5.987125 6.484730 6.284035 6.602376 4.892704 3.808751 3.092794 2.592163 3.807650 4.377049 3.831701 0.000000 5.128944 3.855044 6.856795 4.612168 6.790585 4.754932 6.712061 5.737791 2.171838 7.208599 5.070977 5.863034 2.829493 2.809905 1.107739 7.409434 7.762535 7.792771 4.021156 5.315911 5.751541 6.596439 6.450214 4.990668 3.827249 2.614116 3.219043 3.128961 3.834865 2.627964 1.787065 0.000000 3.502065 2.997141 5.118127 3.913628 5.069357 3.688694 5.288882 4.188923 2.201231 5.681152 3.881827 4.254205 3.519148 2.813545 1.104099 5.993966 6.310759 6.146512 2.935833 4.287024 4.699846 4.888152 4.993800 3.407795 4.371585 3.824433 3.812054 2.590274 3.819084 3.201376 1.786724 1.796805 0.000000 C8H18S7 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 0 0 0 0 0 320.54059999999987 AuxInfo=1/0/N:10,11,12,13,14,15,8,9,1,2,3,4,5,6,7/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)(13,14)/rA:33SSSSSSSCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5s6;s1;s2;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3008815 0.2075640 0.1414121 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= 11935 NPrTT= 53012 LenC2= 9785 LenP2D= 26886. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 6.43D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 227 227 227 227 227 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -3100.71301042736 -3100.55475944825 0.158250979102 -3100.16542751120 0.389331937054 -3100.72811343798 -0.562685926776 -3101.03934726427 -0.311233826293 -3101.04254575055 -0.003198486278 -3101.10800068571 -0.065454935166 -3101.10813857561 -0.000137889896 -3101.10924739521 -0.001108819597 -3101.10929093873 -0.000043543522 -3101.10931468312 -0.000023744394 -3101.10958337501 -0.000268691892 -3101.10957991277 0.000003462244 -3101.10958308609 -0.000003173318 -3101.10958393198 -0.000000845888 -3101.10958418581 -0.000000253832 -3101.10958422354 -0.000000037728 -3101.10958422512 -0.000000001584 -3101.10958422524 -0.000000000121 -3101.10958422537 -0.000000000131 -3101.10958422534 0.000000000029 -3101.10958423 21 3.091383829452e+03 -1.131593159611e+04 3.140857475013e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654846. IVT= 197608 IEndB= 197608 NGot= 939524096 MDV= 507043583 LenX= 507043583 LenY= 506984578 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439467194. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.36D-14 1.00D-09 XBig12= 1.11D+03 1.71D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.36D-14 1.00D-09 XBig12= 7.40D+02 5.75D+00. 99 vectors produced by pass 2 Test12= 1.36D-14 1.00D-09 XBig12= 9.81D+00 8.49D-01. 99 vectors produced by pass 3 Test12= 1.36D-14 1.00D-09 XBig12= 1.27D-02 1.51D-02. 57 vectors produced by pass 4 Test12= 1.36D-14 1.00D-09 XBig12= 3.68D-06 1.64D-04. 5 vectors produced by pass 5 Test12= 1.36D-14 1.00D-09 XBig12= 2.59D-10 1.68D-06. 3 vectors produced by pass 6 Test12= 1.36D-14 1.00D-09 XBig12= 5.57D-14 2.31D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 461 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 252.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 296.480 0.039 290.733 -0.125 -0.001 171.206 629.379 0.079 711.476 -5.549 -0.033 471.949 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2155.400S 2017-06-13T06:03:18.000+02:00 -88.13885 -88.13530 -88.13528 -88.13368 -88.13367 -88.11277 -88.11275 -9.96376 -9.96374 -9.90884 -9.90883 -9.89838 -9.89838 -9.89692 -9.89688 -7.73597 -7.73238 -7.73237 -7.73091 -7.73088 -7.71172 -7.71171 -5.75996 -5.75644 -5.75643 -5.75598 -5.75511 -5.75509 -5.75259 -5.75258 -5.75086 -5.75084 -5.74467 -5.74072 -5.74071 -5.73952 -5.73950 -5.73645 -5.73643 -5.72969 -5.72967 -5.72104 -5.72103 -0.77009 -0.76943 -0.74045 -0.71697 -0.69266 -0.65621 -0.63899 -0.63874 -0.63211 -0.63174 -0.61743 -0.58466 -0.55309 -0.49060 -0.49008 -0.42307 -0.42167 -0.40925 -0.40688 -0.40670 -0.40569 -0.38280 -0.36621 -0.36617 -0.35941 -0.35505 -0.34852 -0.33816 -0.33505 -0.33423 -0.32319 -0.32227 -0.31732 -0.31452 -0.31058 -0.30897 -0.30698 -0.29201 -0.28975 -0.25159 -0.24630 -0.23846 -0.22984 -0.22310 -0.21980 -0.21146 -0.13966 -0.13255 -0.12441 -0.09823 -0.09269 -0.08456 -0.01334 -0.01244 0.05309 0.08891 0.08995 0.09925 0.10694 0.10770 0.11388 0.11449 0.13454 0.14109 0.15006 0.15260 0.15628 0.15635 0.15843 0.16237 0.16578 0.17716 0.18180 0.18674 0.19527 0.21057 0.21688 0.22694 0.23430 0.24345 0.25906 0.26546 0.28056 0.29254 0.29264 0.30346 0.31168 0.31682 0.33213 0.33989 0.34481 0.36228 0.36527 0.37629 0.37826 0.38701 0.39583 0.40627 0.42622 0.43990 0.45377 0.45982 0.46083 0.47252 0.47267 0.47582 0.47779 0.49227 0.50483 0.52314 0.53086 0.54272 0.55004 0.55875 0.57141 0.57993 0.58287 0.59582 0.59810 0.60081 0.61410 0.62536 0.62754 0.66821 0.67889 0.69951 0.71317 0.74153 0.75875 0.77126 0.84318 0.88668 0.91645 0.92063 0.93897 0.94938 0.96803 0.97974 1.01255 1.04057 1.05222 1.07255 1.07668 1.10472 1.12424 1.14098 1.15014 1.16592 1.17234 1.18628 1.20828 1.21538 1.24033 1.24187 1.25545 1.27431 4.98471 4.99808 5.01629 5.03330 5.03836 5.06515 5.06560 5.07452 5.10216 5.10980 5.11545 5.12235 5.13278 5.13726 5.14205 5.14842 5.16404 5.17063 5.19641 5.22729 5.24060 7.09731 7.19932 7.21353 7.25306 7.26983 7.34200 7.34816 22.45811 22.47121 22.61211 22.61715 22.61759 22.62455 22.63419 22.63453 191.28376 191.39322 191.42745 191.45611 191.48422 191.56296 191.56976 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 29 30 31 32 33 S S S S S S S C C C C C C C C H H H H H H H H H H H H H H H H H H 0.048183 0.048175 -0.045151 -0.045131 -0.041841 -0.041857 -0.014273 -0.094880 -0.094684 -0.630041 -0.657004 -0.628504 -0.630041 -0.657060 -0.628759 0.230189 0.210850 0.241049 0.229190 0.236783 0.225191 0.233284 0.209530 0.240294 0.230165 0.210850 0.241023 0.229188 0.236765 0.225199 0.233261 0.209533 0.240524 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 S S S S S S S C C C C C C C C 0.048183 0.048175 -0.045151 -0.045131 -0.041841 -0.041857 -0.014273 -0.094880 -0.094684 0.052048 0.034159 0.054604 0.051997 0.034091 0.054559 0.00000 -4.26922030e-03 -2.26055693e+00 -2.10728683e-05 2.96479998e+02 3.92872851e-02 2.90733416e+02 -1.24581010e-01 -1.20320276e-03 1.71205834e+02 -9.9495 -0.0026 -0.0024 -0.0022 1.7211 6.4889 16.2136 16.9107 26.6844 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.5598 16.6365 26.6774 28.8959 34.6450 45.9456 50.3184 62.7641 88.5927 120.5871 121.6769 152.2796 164.2739 187.7641 200.0304 200.9283 204.0508 256.5520 257.0753 264.3731 265.1037 269.7245 272.5535 276.3996 287.7759 287.9831 328.2427 345.1263 345.5868 374.1343 376.1791 384.7047 385.2119 391.0552 391.1679 432.1271 433.8993 502.1632 502.3548 785.2163 785.2529 928.0133 928.0940 929.3456 929.4254 951.0780 951.3272 1012.7011 1013.3977 1020.8983 1021.0787 1153.4081 1157.1865 1230.9104 1230.9291 1239.2660 1239.6648 1374.6183 1376.0606 1380.1659 1380.5107 1403.1639 1405.0881 1446.0293 1447.3680 1457.9221 1459.6070 1460.2913 1460.6181 1470.8255 1470.8940 1472.5462 1474.1291 1488.4858 1489.4900 2972.7078 2972.8379 2973.7415 2973.7690 2978.1660 2978.6395 3066.7094 3066.9096 3068.4109 3068.4534 3074.0567 3074.2410 3082.5071 3082.7824 3091.8754 3092.5715 3095.4789 3095.8954 4.9493 3.8610 4.5519 5.1843 3.8170 6.9897 5.5095 7.1705 8.4735 13.6270 9.3253 8.1228 7.5320 9.3764 1.0510 1.0737 8.0260 1.1029 1.0937 1.2727 1.3010 6.2610 2.0591 2.6961 2.8634 2.8641 22.5644 3.2164 3.3165 28.4678 24.9664 2.4952 2.4800 3.2325 3.2141 8.3355 8.8452 3.1450 3.1405 3.2874 3.2842 1.5311 1.5303 1.5532 1.5526 1.2067 1.2066 1.4673 1.4641 1.4300 1.4305 1.8735 1.8773 3.0416 3.0414 3.0521 3.0455 1.1968 1.1979 1.2096 1.2090 1.1991 1.1973 1.0469 1.0468 1.0484 1.0481 1.0482 1.0488 1.0524 1.0524 1.0519 1.0513 1.0510 1.0519 1.0370 1.0370 1.0354 1.0354 1.0368 1.0367 1.0973 1.0973 1.0983 1.0984 1.0972 1.0971 1.1007 1.1007 1.1005 1.1004 1.1003 1.1002 0.0007 0.0006 0.0019 0.0026 0.0027 0.0087 0.0082 0.0166 0.0392 0.1167 0.0813 0.1110 0.1198 0.1948 0.0248 0.0255 0.1969 0.0428 0.0426 0.0524 0.0539 0.2684 0.0901 0.1214 0.1397 0.1399 1.4324 0.2257 0.2334 2.3478 2.0816 0.2176 0.2168 0.2912 0.2898 0.9171 0.9812 0.4673 0.4670 1.1942 1.1932 0.7769 0.7766 0.7904 0.7902 0.6431 0.6434 0.8866 0.8859 0.8781 0.8787 1.4685 1.4811 2.7152 2.7151 2.7617 2.7575 1.3324 1.3365 1.3575 1.3576 1.3909 1.3927 1.2897 1.2920 1.3129 1.3156 1.3169 1.3182 1.3414 1.3415 1.3438 1.3460 1.3720 1.3749 5.3991 5.3997 5.3947 5.3948 5.4180 5.4195 6.0804 6.0811 6.0926 6.0930 6.1090 6.1088 6.1621 6.1634 6.1982 6.2008 6.2117 6.2129 0.1296 1.0282 0.0134 0.4699 0.0051 0.1707 0.0050 0.2962 1.2080 0.0071 0.0731 0.7988 0.3835 1.2160 0.0583 0.0284 0.7028 0.4032 0.0629 0.4376 0.8530 1.0158 0.6192 0.1927 0.3238 0.7153 3.1905 1.5704 0.0417 2.9476 1.7791 0.1590 0.3560 3.4373 3.1850 7.7486 9.7953 5.4271 6.9352 0.0350 0.6495 0.6019 0.8306 0.8877 1.2926 0.0444 0.0060 0.1127 5.1949 0.0437 1.5113 80.9150 165.2344 0.4598 12.0738 0.3358 15.9161 36.2153 25.4525 46.4424 4.0292 15.1046 6.6932 0.9761 0.0068 0.3334 0.7641 1.4609 0.1053 18.6981 17.0147 25.8975 0.3047 29.9882 9.5637 29.7517 1.1838 13.6495 21.8377 35.5996 55.7314 7.5088 0.1021 4.4641 3.7417 51.9311 67.7329 25.2776 0.0890 38.0049 0.5037 31.1155 9.1204 16 16 16 16 16 16 16 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.08 0.05 -0.05 0.12 0.07 0.06 -0.03 0.02 0.06 0.06 0.03 -0.09 0.03 -0.05 0.03 -0.03 -0.04 -0.03 0.00 -0.04 0.02 -0.04 -0.01 -0.09 0.01 0.00 0.09 -0.03 0.01 -0.02 -0.09 0.02 -0.18 0.02 -0.08 -0.11 0.00 0.01 -0.06 0.09 0.03 0.22 -0.11 -0.08 0.14 -0.08 0.07 -0.02 -0.01 -0.03 -0.05 0.00 -0.01 0.05 -0.09 0.01 -0.23 -0.13 0.07 -0.17 -0.07 -0.01 -0.21 0.06 -0.09 -0.05 0.04 -0.11 -0.14 0.02 -0.09 -0.16 0.10 0.08 -0.09 -0.06 -0.04 -0.03 -0.05 -0.01 -0.16 0.10 0.03 0.32 0.19 0.09 0.18 0.03 0.00 0.24 -0.17 -0.11 0.06 -0.17 -0.12 0.17 -0.10 -0.09 0.24 -0.10 0.05 -0.03 -0.06 -0.03 -0.01 -0.06 0.02 0.07 -0.04 -0.01 0.04 0.02 0.01 -0.01 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