Gaussian 09 GINC-KIMIK2033 CBGUSER 000233176 EM64L-G09RevD.01 14-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 236.1806999999999 0 1 AuxInfo=1/0/N:11,12,6,7,19,17,18,15,16,9,8,10,14,5,4,13,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,16.3,18.1/rA:41OO1CCCCCCC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s3;s1s4;s5;s9;s10;s10;s1s2;s13;s14;s14;s15;s16;s17s18;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s11;s11;s11;s12;s12;s12;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17894.inp" -scrdir="/scratch/" chk=000233176.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000233176 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 16 16 12 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 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 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 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 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 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 17 17 18 18 19 8 13 13 4 5 6 7 5 8 20 9 21 22 23 24 25 26 27 28 29 10 30 11 12 31 32 33 34 35 36 14 15 16 17 37 18 38 19 39 19 40 41 1.4658 1.3769 1.2124 1.5387 1.5338 1.5119 1.5116 1.5313 1.5036 1.0977 1.4791 1.1054 1.0979 1.0973 1.0964 1.097 1.0979 1.0959 1.1051 1.106 1.3431 1.089 1.4986 1.497 1.0983 1.0985 1.0971 1.0998 1.0956 1.0996 1.4835 1.4044 1.4025 1.3963 1.0934 1.3971 1.0932 1.3996 1.0889 1.3991 1.0888 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 8 4 4 5 5 6 3 3 5 5 8 3 3 4 4 9 3 3 3 22 22 23 3 3 3 25 25 26 1 1 1 4 4 28 5 5 10 9 9 11 10 10 10 31 31 32 10 10 10 34 34 35 1 1 2 13 13 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 1 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 6 7 6 7 7 8 20 8 20 20 9 21 9 21 21 22 23 24 23 24 24 25 26 27 26 27 27 4 28 29 28 29 29 10 30 30 11 12 12 31 32 33 32 33 33 34 35 36 35 36 36 2 14 14 15 16 16 17 37 37 18 38 38 19 39 39 19 40 40 18 41 41 117.4182 119.6243 117.2029 118.1765 119.6085 112.8451 121.1102 117.3813 120.053 117.2185 112.0551 121.6529 117.2844 119.9719 116.4365 112.1477 112.5766 110.8719 111.2341 106.7587 107.6274 107.518 111.032 112.0896 111.2458 106.6449 107.9425 107.6596 108.814 101.3072 108.8288 112.6682 113.7914 110.6223 123.677 114.9589 121.3488 121.5003 122.9935 115.5027 110.9854 111.0788 112.8087 107.3806 107.2254 107.0948 110.4147 112.7422 111.6128 107.4852 106.8712 107.4395 121.6277 110.5776 127.7763 118.124 121.5385 120.337 119.6804 119.5249 120.7946 119.661 119.606 120.733 120.0038 119.9222 120.0741 120.0406 119.8972 120.0622 120.2771 119.8446 119.8784 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 13 13 13 8 8 6 6 7 7 6 6 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 8 8 20 20 3 3 3 5 5 5 20 20 20 3 3 4 4 21 21 5 5 30 30 9 9 9 12 12 12 9 9 9 11 11 11 1 1 2 2 13 13 16 16 13 13 15 15 14 14 37 37 14 14 38 38 15 15 39 39 16 16 40 40 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 8 8 8 13 13 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 4 28 29 2 14 8 20 8 20 9 21 9 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 9 21 9 21 1 28 29 1 28 29 1 28 29 10 30 10 30 10 30 11 12 11 12 31 32 33 31 32 33 34 35 36 34 35 36 15 16 15 16 17 37 17 37 18 38 18 38 19 39 19 39 19 40 19 40 18 41 18 41 17 41 17 41 88.9389 -152.158 -35.564 5.0629 -176.3849 1.7586 145.5117 -140.8439 2.9093 -141.4177 3.2977 2.7749 147.4903 40.9398 160.4606 -79.9509 -28.4459 91.0749 -149.3366 -174.9441 -55.4233 64.1652 -156.3179 -37.1583 83.4428 -87.3356 31.824 152.4252 58.6342 177.7938 -61.605 137.6066 -2.9949 -4.1535 -144.7549 -151.4284 97.0549 -29.9062 -80.491 167.9923 41.0312 63.0764 -48.4403 -175.4014 84.5483 -96.8585 156.0598 -25.347 -61.7914 116.8018 178.6251 -0.6642 0.1185 -179.1707 114.8124 -125.7993 -5.5442 -65.8482 53.5402 173.7953 82.463 -157.2964 -36.2581 -96.8656 23.3751 144.4134 -175.9043 4.3463 2.536 -177.2134 -179.8889 0.0268 -0.1363 179.7793 179.8828 -0.1052 0.1388 -179.8491 0.0516 -179.9888 -179.863 0.0966 -0.0567 179.9713 179.9311 -0.0409 0.03 179.9975 -179.9296 0.0379 -0.0275 -179.995 179.9445 -0.023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 219 246 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 41 41 41 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= 12561 NPrTT= 63300 LenC2= 11075 LenP2D= 35017. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 9.71D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00175 0.00278 0.00594 0.00615 0.00792 0.00949 0.01037 0.01425 0.01722 0.01766 0.01783 0.01864 0.02049 0.02084 0.02091 0.02097 0.02105 0.02109 0.02115 0.02119 0.02180 0.02427 0.02743 0.03111 0.03757 0.04316 0.05386 0.05489 0.05574 0.05755 0.05800 0.05836 0.06260 0.07064 0.07130 0.07247 0.07434 0.09057 0.09750 0.11009 0.11786 0.13845 0.15342 0.15542 0.15720 0.15967 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16006 0.16013 0.16027 0.16053 0.16085 0.16118 0.16139 0.16281 0.16475 0.17849 0.18363 0.21910 0.22000 0.22012 0.23330 0.23609 0.23817 0.24685 0.25020 0.25171 0.25399 0.26603 0.28703 0.30606 0.31129 0.31271 0.32226 0.32547 0.32864 0.33054 0.33162 0.33361 0.33563 0.33748 0.33846 0.33912 0.33914 0.33933 0.33966 0.33981 0.34031 0.34037 0.34098 0.34114 0.34182 0.34421 0.34481 0.34757 0.34867 0.34946 0.34981 0.35356 0.36100 0.38935 0.41518 0.41757 0.43256 0.45245 0.45823 0.45855 0.47915 0.56973 0.63673 0.89835 RFO step: Lambda=-1.35401767D-08. 1 2 0.00076691 0.00000030 0.00000017 0.00000001 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 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 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 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 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 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 2.84358 2.63615 2.37931 2.92459 2.93088 2.89229 2.88898 2.94642 2.85299 2.07455 2.80959 2.07003 2.08610 2.09100 2.09302 2.09148 2.08640 2.09180 2.08468 2.08404 2.58342 2.08010 2.87331 2.87096 2.09560 2.09531 2.08673 2.09470 2.09556 2.08146 2.82200 2.68204 2.68166 2.66416 2.06935 2.66628 2.06616 2.67527 2.06997 2.67481 2.07012 2.07098 2.03825 2.10088 2.04080 2.04424 2.09246 1.96881 2.14263 2.00235 2.10930 2.00583 1.98153 2.15391 1.97756 2.11358 1.96852 2.00970 1.96443 1.91451 1.94343 1.87092 1.88853 1.87864 1.93253 1.96504 1.92490 1.88088 1.88238 1.87511 1.93529 1.79585 1.88559 1.95340 1.96185 1.92384 2.21152 2.02666 2.04500 2.10557 2.17635 2.00126 1.93874 1.93814 1.95392 1.85813 1.88473 1.88641 1.92275 1.93248 1.98130 1.85782 1.87536 1.88909 2.15333 1.95580 2.17399 2.05912 2.13090 2.09316 2.09512 2.06901 2.11905 2.09133 2.07962 2.11224 2.09441 2.09354 2.09524 2.09747 2.09197 2.09375 2.09487 2.09418 2.09414 1.60949 -2.58245 -0.54760 0.03917 -3.11413 0.05960 2.59025 -2.44110 0.08956 -2.43324 0.13199 0.05946 2.62470 0.71002 2.79137 -1.41414 -0.51110 1.57025 -2.63526 -3.04820 -0.96685 1.11083 -2.61898 -0.51210 1.58207 -1.40213 0.70476 2.79892 1.11652 -3.05978 -0.96562 2.34629 -0.13811 -0.13613 -2.62053 -2.66310 1.62573 -0.55042 -1.40788 2.88095 0.70480 1.08294 -0.91141 -3.08756 2.70733 -0.43804 -2.31847 0.81935 0.15159 -2.99377 -3.13035 0.01559 0.01505 -3.12220 2.13275 -2.08605 0.02421 -1.01277 1.05161 -3.12131 2.20404 -2.02879 0.10010 -0.93343 1.11691 -3.03738 -3.12855 0.01309 0.00117 -3.14038 3.14085 -0.00033 -0.00079 3.14121 -3.14038 0.00183 0.00126 -3.13971 -0.00043 -3.14098 3.14074 0.00018 -0.00051 3.14132 3.14045 -0.00091 0.00119 -3.14068 -3.14145 -0.00013 -0.00071 3.14115 3.14064 -0.00068 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00003 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00002 0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00006 -0.00003 0.00006 -0.00004 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00002 -0.00008 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0.00001 -0.00001 0.00003 -0.00007 0.00000 0.00001 0.00004 0.00000 -0.00005 0.00003 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00018 -0.00013 -0.00012 -0.00015 -0.00016 0.00012 0.00019 0.00002 0.00008 -0.00013 0.00001 -0.00024 -0.00011 0.00013 0.00013 0.00013 0.00015 0.00016 0.00015 0.00026 0.00027 0.00026 0.00017 0.00014 0.00016 0.00021 0.00018 0.00020 0.00009 0.00006 0.00008 0.00009 0.00007 0.00015 0.00013 0.00017 0.00006 0.00012 0.00022 0.00011 0.00017 0.00011 -0.00001 0.00006 0.00015 0.00034 0.00005 0.00023 0.00003 0.00022 0.00012 0.00003 -0.00007 -0.00015 -0.00008 -0.00008 -0.00013 -0.00001 -0.00001 -0.00005 -0.00005 -0.00006 -0.00012 -0.00013 -0.00014 -0.00020 -0.00006 -0.00006 -0.00007 -0.00007 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00012 0.00007 0.00000 -0.00004 0.00001 0.00005 -0.00001 0.00004 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00004 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00006 0.00016 -0.00008 0.00003 -0.00004 0.00001 0.00002 0.00007 -0.00015 0.00003 -0.00007 0.00006 -0.00018 -0.00003 0.00014 0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00010 0.00002 -0.00002 -0.00005 -0.00004 0.00007 -0.00004 -0.00004 0.00002 0.00002 -0.00004 0.00003 -0.00004 0.00000 0.00000 0.00001 0.00000 0.00006 -0.00010 0.00001 -0.00004 0.00009 -0.00001 -0.00005 0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00020 -0.00017 -0.00016 0.00001 0.00002 0.00015 0.00025 0.00007 0.00017 -0.00026 0.00003 -0.00040 -0.00012 0.00021 0.00021 0.00020 0.00023 0.00024 0.00023 0.00034 0.00035 0.00034 0.00022 0.00021 0.00022 0.00032 0.00031 0.00032 0.00017 0.00015 0.00016 0.00004 0.00009 0.00012 0.00017 0.00025 0.00013 0.00024 0.00029 0.00018 0.00028 0.00015 0.00004 0.00014 0.00073 0.00071 0.00058 0.00055 0.00046 0.00044 -0.00015 -0.00021 -0.00012 -0.00019 -0.00020 -0.00020 -0.00023 -0.00014 -0.00015 -0.00017 -0.00064 -0.00072 -0.00080 -0.00070 -0.00078 -0.00086 -0.00017 -0.00017 -0.00016 -0.00016 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 2.84346 2.63622 2.37930 2.92455 2.93089 2.89234 2.88897 2.94646 2.85301 2.07455 2.80959 2.07004 2.08610 2.09100 2.09301 2.09148 2.08640 2.09180 2.08469 2.08404 2.58342 2.08010 2.87333 2.87091 2.09561 2.09530 2.08672 2.09471 2.09557 2.08144 2.82197 2.68205 2.68166 2.66416 2.06935 2.66628 2.06616 2.67527 2.06997 2.67481 2.07012 2.07098 2.03820 2.10082 2.04096 2.04417 2.09249 1.96877 2.14264 2.00237 2.10938 2.00567 1.98155 2.15383 1.97762 2.11340 1.96849 2.00984 1.96443 1.91448 1.94341 1.87094 1.88854 1.87865 1.93251 1.96505 1.92491 1.88088 1.88239 1.87511 1.93529 1.79595 1.88560 1.95338 1.96180 1.92380 2.21159 2.02662 2.04496 2.10560 2.17636 2.00122 1.93877 1.93811 1.95391 1.85813 1.88475 1.88641 1.92281 1.93238 1.98131 1.85777 1.87545 1.88909 2.15328 1.95582 2.17402 2.05912 2.13090 2.09316 2.09513 2.06900 2.11906 2.09133 2.07961 2.11224 2.09440 2.09354 2.09524 2.09747 2.09197 2.09374 2.09487 2.09418 2.09413 1.60929 -2.58262 -0.54776 0.03918 -3.11411 0.05974 2.59050 -2.44102 0.08973 -2.43350 0.13202 0.05906 2.62458 0.71023 2.79158 -1.41395 -0.51086 1.57049 -2.63504 -3.04785 -0.96650 1.11116 -2.61876 -0.51189 1.58228 -1.40181 0.70507 2.79924 1.11668 -3.05963 -0.96546 2.34634 -0.13801 -0.13601 -2.62036 -2.66285 1.62586 -0.55018 -1.40759 2.88113 0.70508 1.08309 -0.91138 -3.08742 2.70806 -0.43733 -2.31790 0.81990 0.15206 -2.99333 -3.13050 0.01538 0.01493 -3.12238 2.13256 -2.08625 0.02399 -1.01291 1.05147 -3.12148 2.20340 -2.02951 0.09930 -0.93413 1.11614 -3.03823 -3.12872 0.01292 0.00100 -3.14054 3.14086 -0.00033 -0.00078 3.14121 -3.14038 0.00182 0.00127 -3.13971 -0.00045 -3.14100 3.14073 0.00018 -0.00052 3.14131 3.14044 -0.00091 0.00119 -3.14068 -3.14144 -0.00012 -0.00071 3.14116 3.14065 -0.00067 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000005 0.003394 0.000767 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.558514e-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 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 17 17 18 18 19 8 13 13 4 5 6 7 5 8 20 9 21 22 23 24 25 26 27 28 29 10 30 11 12 31 32 33 34 35 36 14 15 16 17 37 18 38 19 39 19 40 41 1.5048 1.395 1.2591 1.5476 1.551 1.5305 1.5288 1.5592 1.5097 1.0978 1.4868 1.0954 1.1039 1.1065 1.1076 1.1068 1.1041 1.1069 1.1032 1.1028 1.3671 1.1007 1.5205 1.5192 1.1089 1.1088 1.1042 1.1085 1.1089 1.1015 1.4933 1.4193 1.4191 1.4098 1.0951 1.4109 1.0934 1.4157 1.0954 1.4154 1.0955 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 8 4 4 5 5 6 3 3 5 5 8 3 3 4 4 9 3 3 3 22 22 23 3 3 3 25 25 26 1 1 1 4 4 28 5 5 10 9 9 11 10 10 10 31 31 32 10 10 10 34 34 35 1 1 2 13 13 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 1 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 6 7 6 7 7 8 20 8 20 20 9 21 9 21 21 22 23 24 23 24 24 25 26 27 26 27 27 4 28 29 28 29 29 10 30 30 11 12 12 31 32 33 32 33 33 34 35 36 35 36 36 2 14 14 15 16 16 17 37 37 18 38 38 19 39 39 19 40 40 18 41 41 116.7834 120.3716 116.9293 117.1265 119.8891 112.8042 122.7639 114.7262 120.8542 114.9254 113.5331 123.4098 113.3061 121.0994 112.7879 115.1471 112.5538 109.6932 111.3501 107.1959 108.2047 107.6383 110.7258 112.5884 110.2886 107.7667 107.8525 107.436 110.8837 102.8946 108.0362 111.9214 112.4057 110.2279 126.7108 116.119 117.1699 120.6405 124.6954 114.6637 111.0819 111.0475 111.9512 106.4631 107.9873 108.0832 110.1656 110.7229 113.5201 106.445 107.4505 108.2371 123.3768 112.0591 124.5604 117.9791 122.0914 119.9295 120.0418 118.5457 121.4125 119.8244 119.1533 121.0222 120.0006 119.9507 120.0487 120.1763 119.8608 119.9628 120.0273 119.9875 119.9851 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 13 13 13 8 8 6 6 7 7 6 6 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 8 8 20 20 3 3 3 5 5 5 20 20 20 3 3 4 4 21 21 5 5 30 30 9 9 9 12 12 12 9 9 9 11 11 11 1 1 2 2 13 13 16 16 13 13 15 15 14 14 37 37 14 14 38 38 15 15 39 39 16 16 40 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 8 8 8 13 13 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 4 28 29 2 14 8 20 8 20 9 21 9 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 9 21 9 21 1 28 29 1 28 29 1 28 29 10 30 10 30 10 30 11 12 11 12 31 32 33 31 32 33 34 35 36 34 35 36 15 16 15 16 17 37 17 37 18 38 18 38 19 39 19 39 19 40 19 40 18 41 18 41 17 41 17 92.2172 -147.9634 -31.3753 2.2446 -178.4265 3.4147 148.4104 -139.8645 5.1312 -139.4145 7.5627 3.4071 150.3842 40.6811 159.9335 -81.0244 -29.2838 89.9686 -150.9894 -174.6487 -55.3964 63.6457 -150.0566 -29.341 90.6458 -80.3361 40.3796 160.3664 63.9717 -175.3127 -55.3259 134.4327 -7.913 -7.7995 -150.1452 -152.5845 93.1473 -31.5369 -80.6654 165.0664 40.3822 62.048 -52.2201 -176.9043 155.1186 -25.0976 -132.8388 46.945 8.6855 -171.5307 -179.3559 0.8931 0.8623 -178.8887 122.1977 -119.5218 1.3872 -58.0275 60.2529 -178.838 126.2825 -116.2413 5.7354 -53.4818 63.9945 -174.0289 -179.2528 0.7502 0.0668 -179.9303 179.9575 -0.0188 -0.0454 179.9783 -179.9307 0.1048 0.0723 -179.8922 -0.0247 -179.9651 179.9509 0.0105 -0.0292 179.9843 179.9346 -0.0519 0.0679 -179.9477 -179.9917 -0.0073 -0.0409 179.9747 179.9456 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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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 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13232 0.85932 0.94443 0.89235 1.10768 1.16186 1.17634 0.30799 0.35708 0.33299 1.13242 0.85924 0.96877 0.84258 1.17242 1.12928 1.11630 0.36611 0.39566 0.25807 1.17427 0.81410 0.73361 0.43845 0.84219 0.87635 0.88650 -0.04420 0.00363 -0.03299 1.17420 0.81416 0.72825 0.53601 0.86635 0.90502 0.89445 0.03399 0.12333 0.14654 1.17420 0.81412 0.73071 0.55947 0.90604 0.86296 0.90249 0.14540 0.01233 0.14044 1.17421 0.81425 0.72627 0.70632 0.93015 0.89637 0.90432 0.23833 0.17599 0.19733 1.17421 0.81425 0.72676 0.70549 0.89093 0.92969 0.90905 0.17611 0.22162 0.21321 1.17439 0.81406 0.74681 0.65840 0.74617 0.86323 0.98832 0.05701 0.12545 0.21200 1.17436 0.81399 0.74982 0.50033 0.85400 0.88536 0.88625 0.15516 0.14566 0.22217 1.17441 0.81407 0.75693 0.33305 0.83046 0.88690 0.85504 0.05000 -0.08496 -0.05459 1.17419 0.81428 0.72651 0.72380 0.92511 0.89034 0.92471 0.24775 0.16149 0.24362 1.17417 0.81425 0.72444 0.73329 0.91531 0.93089 0.90072 0.21882 0.22687 0.18861 1.17451 0.81383 0.80672 0.18636 0.86791 0.79813 0.82774 0.07992 0.12403 0.10008 1.17431 0.81387 0.75516 0.45499 0.86105 0.83476 0.93426 0.03672 0.12817 -0.21010 1.17438 0.81400 0.75522 0.54784 0.86726 0.80202 0.94983 0.11057 0.15744 0.18016 1.17438 0.81398 0.75537 0.55467 0.87207 0.81194 0.93463 0.11235 0.17693 0.13561 1.17438 0.81413 0.75616 0.50859 0.87265 0.82039 0.93089 0.09840 0.18719 0.06061 1.17438 0.81412 0.75583 0.50695 0.86908 0.81443 0.94040 0.07249 0.14158 0.13439 1.17441 0.81413 0.75966 0.51134 0.87915 0.81336 0.91936 0.18047 0.19884 -0.02418 0.51516 0.24509 0.50739 0.21233 0.51531 0.26084 0.51378 0.26923 0.51411 0.27406 0.51382 0.27396 0.51339 0.25380 0.51434 0.27225 0.51556 0.26173 0.51071 0.26609 0.52106 0.24686 0.51224 0.26505 0.51196 0.26647 0.51459 0.25337 0.50921 0.25637 0.51438 0.26310 0.51258 0.24577 0.51223 0.22040 0.51197 0.21336 0.51858 0.24555 0.51871 0.24712 0.51845 0.24717 0.1212 0.4695 1.2377 1.3293 -101.7769 -109.9531 -110.9609 -6.8030 -2.8449 -2.5320 5.7867 -2.3895 -3.3972 -6.8030 -2.8449 -2.5320 -120.5079 -36.2314 18.0959 -25.1812 34.8660 -1.7891 -40.3148 0.2432 2.5283 -1.4089 -6412.7976 -1893.3392 -796.4214 48.5946 133.7747 251.2024 83.6576 192.2080 87.1289 -1354.5361 -1177.9602 -445.3178 23.0977 77.2461 60.5344 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 0 0 0 0 0 0 0 0 236.1806999999999 AuxInfo=1/0/N:11,12,6,7,19,17,18,15,16,9,8,10,14,5,4,13,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,16.3,18.1/rA:41OO1CCCCCCC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s3;s1s4;s5;s9;s10;s10;s1s2;s13;s14;s14;s15;s16;s17s18;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s11;s11;s11;s12;s12;s12;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.337480 0.000000 3.903100 4.288271 0.000000 2.482590 3.465522 1.547625 0.000000 3.355018 3.339956 1.550954 1.559176 0.000000 4.522463 4.480559 1.530532 2.670753 2.629197 0.000000 5.100673 5.748547 1.528783 2.622095 2.665661 2.548231 0.000000 1.504756 2.781486 2.683912 1.509737 2.669232 3.139870 3.932033 0.000000 4.241425 4.244455 2.674944 2.652597 1.486772 3.920832 3.133495 3.902500 0.000000 4.888308 4.431107 3.927390 3.826384 2.551356 4.988972 4.444559 4.853871 1.367085 0.000000 6.134941 5.840211 5.151643 5.073435 3.928837 6.314290 5.326774 6.198031 2.509893 1.520490 0.000000 4.938036 3.795647 4.607937 4.435042 3.121198 5.336803 5.468623 5.083769 2.557629 1.519245 2.558882 0.000000 1.394993 1.259074 4.490128 3.288403 3.578002 4.960957 5.832417 2.470244 4.355405 4.642680 5.929386 4.275432 0.000000 2.395998 2.438962 5.841933 4.535066 4.801003 6.432125 7.085667 3.791366 5.268125 5.303069 6.362454 4.839606 1.493339 0.000000 3.698945 2.881577 6.789505 5.639839 5.600245 7.270426 8.088431 4.962321 5.950505 5.687147 6.669583 4.880645 2.496615 1.419275 0.000000 2.772689 3.712698 6.457351 4.990508 5.536893 7.211789 7.532205 4.275788 5.884408 6.018607 6.901488 5.818913 2.548633 1.419074 2.457208 0.000000 4.846500 4.290662 8.092193 6.874905 6.867301 8.649262 9.327325 6.218366 7.058808 6.676354 7.453535 5.880096 3.798950 2.450582 1.409813 2.833111 0.000000 4.183577 4.886239 7.816533 6.354356 6.816086 8.600510 8.850800 5.686655 7.003569 6.960501 7.661563 6.677942 3.832565 2.448692 2.828925 1.410934 2.452178 0.000000 5.041028 5.119501 8.545034 7.181587 7.398350 9.241285 9.669290 6.522726 7.528255 7.256033 7.917522 6.706908 4.320879 2.828206 2.446968 2.449893 1.415693 1.415449 0.000000 2.799224 4.240575 2.240901 1.097805 2.253648 3.565579 2.725871 2.192717 2.807736 4.008161 5.011955 4.869967 3.794297 4.799833 6.002590 4.965872 7.108507 6.259775 7.220296 0.000000 3.337828 2.595419 2.224800 2.225760 1.095414 2.710147 3.553708 2.777029 2.189651 2.775929 4.283734 2.769558 3.182090 4.466018 5.070706 5.440254 6.403833 6.699831 7.114962 3.120653 0.000000 4.147187 3.700254 2.203917 2.871523 2.751617 1.103919 3.517236 2.900895 4.163160 5.044263 6.485905 5.081039 4.354777 5.843512 6.566946 6.761556 7.969431 8.130491 8.662260 3.922878 2.406790 0.000000 5.516086 5.206398 2.169861 3.563064 3.131172 1.106512 2.762894 4.195429 4.181595 5.137411 6.369977 5.481004 5.824490 7.280815 8.007499 8.134937 9.391882 9.501010 10.065954 4.393607 3.161775 1.779115 0.000000 4.863804 5.151939 2.191706 3.129734 3.526267 1.107577 2.853360 3.374202 4.818654 5.976711 7.267588 6.387051 5.502824 6.969622 7.911663 7.629860 9.277145 9.038897 9.780478 3.885891 3.700573 1.791459 1.787119 0.000000 5.977005 6.300170 2.181671 3.510306 3.109081 2.845862 1.106764 4.820721 3.353480 4.499788 5.266017 5.513795 6.547585 7.815713 8.701063 8.370768 9.956697 9.670536 10.396376 3.714255 3.867671 3.829346 2.609447 3.280167 0.000000 5.115008 6.002714 2.202911 2.744682 2.861568 3.518397 1.104073 4.179801 2.893596 4.193173 4.853135 5.422757 5.905086 7.001297 8.045184 7.291845 9.188753 8.538771 9.410781 2.428490 3.909982 4.381660 3.806107 3.842362 1.785955 0.000000 5.498108 6.364187 2.176248 3.137613 3.567605 2.771460 1.106932 4.205475 4.192435 5.525535 6.407222 6.512551 6.388299 7.670297 8.759445 8.031295 10.005416 9.376378 10.283212 3.175657 4.384991 3.816905 3.049719 2.626356 1.789242 1.782324 0.000000 2.054789 3.729598 3.240380 2.177121 3.590426 3.591857 4.241985 1.103168 4.778061 5.825130 7.099773 6.157882 3.261889 4.411843 5.679355 4.631448 6.849176 6.010626 6.990641 2.523395 3.822526 3.494137 4.693935 3.482450 5.231264 4.473556 4.241823 0.000000 2.123236 2.398468 2.851522 2.182839 2.864163 2.784269 4.283185 1.102827 4.262561 5.103631 6.556972 5.080346 2.558386 4.011862 4.971687 4.770251 6.314773 6.157721 6.818990 3.116312 2.589443 2.197830 3.795471 3.076488 5.015683 4.754214 4.559095 1.809558 0.000000 4.784059 5.185722 2.884104 2.944099 2.205234 4.297076 2.794487 4.367611 1.100739 2.110646 2.665063 3.527420 5.137895 5.997283 6.795549 6.412556 7.837702 7.509096 8.158599 2.740553 3.136391 4.770346 4.527211 5.052618 3.025544 2.221523 3.820797 5.067588 4.894714 0.000000 7.028873 6.459384 5.759857 5.893210 4.589198 6.770100 5.900771 7.017903 3.255024 2.180520 1.108946 2.825511 6.713882 7.176235 7.337850 7.827003 8.115840 8.560061 8.695316 5.941641 4.808896 6.925769 6.659066 7.774647 5.646761 5.537261 6.998002 7.961135 7.254797 3.461704 0.000000 6.236066 5.982169 5.910693 5.577295 4.581756 7.108780 6.181796 6.555161 3.239501 2.179969 1.108791 2.841721 5.937506 6.105650 6.310031 6.538971 6.912092 7.121369 7.296851 5.436736 4.868598 7.190025 7.270034 8.046234 6.240496 5.634617 7.235581 7.448651 6.971331 3.428387 1.776543 0.000000 6.414986 6.463955 5.105162 5.089748 4.120045 6.392001 4.975017 6.364422 2.634535 2.187814 1.104249 3.517588 6.439092 6.923974 7.401748 7.310500 8.188020 8.106109 8.516576 4.841662 4.716069 6.737365 6.442634 7.254683 4.909777 4.337755 6.006105 7.154807 6.844685 2.313652 1.790371 1.791332 0.000000 5.117105 4.014984 5.478979 5.055887 3.938880 6.277344 6.347233 5.563548 3.303052 2.167461 2.776941 1.108465 4.318399 4.529302 4.379859 5.436619 5.180358 6.098123 5.987698 5.372633 3.613084 5.964721 6.513298 7.290712 6.480207 6.184918 7.377595 6.615708 5.638145 4.175643 3.103173 2.606375 3.805144 0.000000 5.943446 4.581849 5.188110 5.279646 3.832926 5.746622 5.965407 5.967368 3.256538 2.174875 2.865490 1.108921 5.231658 5.819989 5.712910 6.866237 6.677202 7.685413 7.604069 5.777314 3.403853 5.492507 5.687554 6.841048 5.813178 6.006688 7.026913 7.050374 5.840059 4.155208 2.685605 3.264010 3.861448 1.776051 0.000000 4.246498 2.805035 4.177041 3.948125 2.733296 4.700096 5.288992 4.348797 2.741418 2.203843 3.525678 1.101461 3.481074 4.233512 4.305872 5.363605 5.469475 6.334198 6.381650 4.578248 2.057065 4.268211 4.945117 5.729217 5.432528 5.407481 6.251209 5.449172 4.186114 3.829034 3.866088 3.829157 4.373217 1.781623 1.790926 0.000000 4.036274 2.535154 6.649902 5.698653 5.434594 6.970934 8.018156 5.064634 5.845354 5.496926 6.565338 4.466329 2.667137 2.167683 1.095055 3.439390 2.189974 3.923707 3.449007 6.227758 4.726617 6.179256 7.608170 7.684810 8.524503 8.089463 8.729883 5.893221 4.860670 6.799175 7.103171 6.306734 7.391453 4.054548 5.155781 3.787497 0.000000 2.407199 4.019542 6.050029 4.518459 5.329047 6.874332 7.009141 3.817474 5.734303 6.093330 6.979363 6.140543 2.762556 2.172763 3.442133 1.093364 3.926362 2.185468 3.447081 4.340759 5.412212 6.550098 7.853919 7.177055 7.930453 6.723850 7.404641 3.974177 4.503132 6.116419 7.974677 6.707915 7.234387 5.896016 7.226636 5.695941 4.330760 0.000000 5.823230 4.951294 8.888477 7.760690 7.606749 9.378367 10.150204 7.132114 7.747583 7.219615 7.933398 6.258862 4.670482 3.443324 2.174722 3.928491 1.095381 3.444845 2.181066 8.052951 7.053005 8.644037 10.052749 10.057954 10.709974 10.042081 10.872066 7.814806 7.128526 8.579186 8.483509 7.350747 8.753371 5.486512 6.922394 5.888975 2.527468 5.021739 0.000000 4.827250 5.849752 8.440566 6.930165 7.525410 9.299598 9.363733 6.297117 7.658716 7.681224 8.277567 7.546498 4.719827 3.441559 3.924384 2.174832 3.444375 1.095463 2.179992 6.688597 7.525745 8.907212 10.234071 9.666717 10.235206 8.967737 9.828378 6.477668 6.881674 8.041534 9.225570 7.696859 8.617249 6.961544 8.579563 7.265753 5.019161 2.519881 4.349353 0.000000 6.110080 6.193741 9.611904 8.239604 8.444947 10.332658 10.703779 7.600056 8.496281 8.152409 8.694894 7.592482 5.416731 3.924122 3.439426 3.441807 2.180852 2.180606 1.095916 8.228376 8.173989 9.756040 11.151124 10.872043 11.428037 10.401335 11.323518 8.034903 7.910696 9.095219 9.447877 7.983712 9.293504 6.790039 8.450602 7.339519 4.357539 4.353693 2.511941 2.510277 0.000000 0.5340472 0.2085452 0.1736103 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= 223 224 224 224 224 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 12561 NPrTT= 63300 LenC2= 11154 LenP2D= 35172. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.05D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 225 225 225 225 225 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -809.898477183594 -810.049603036690 -0.151125853096 -810.176318623778 -0.126715587088 -809.260339020755 0.915979603023 -810.232962635397 -0.972623614643 -810.322854494714 -0.089891859317 -810.326747975373 -0.003893480659 -810.327306504011 -0.000558528638 -810.327405642596 -0.000099138585 -810.327417416786 -0.000011774190 -810.327442550005 -0.000025133219 -810.327442647796 -0.000000097792 -810.327442840362 -0.000000192565 -810.327442980122 -0.000000139760 -810.327443014407 -0.000000034285 -810.327443015244 -0.000000000837 -810.327443015359 -0.000000000116 -810.327443015386 -0.000000000026 -810.327443015 18 8.070891069503e+02 -4.679144693722e+03 1.665447198403e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675788. IVT= 185708 IEndB= 185708 NGot= 939524096 MDV= 561337129 LenX= 561337129 LenY= 561281932 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.76858560e-02 1.84726322e-01 4.86960468e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 8 6 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 1 1 1 1 1 1 1 1 1 1 1 -0.010624173 0.000850440 0.018166794 0.021340816 -0.002107433 -0.065129025 0.002203186 -0.004538788 0.001323764 -0.002825866 -0.006500545 -0.001186341 -0.005441714 0.003642060 -0.009045444 -0.003079317 -0.003939227 -0.004695631 0.001545355 0.005909987 0.003841824 0.001821942 -0.008927494 0.003669727 -0.008659175 -0.007969075 0.009921133 0.007029786 0.013271257 0.000379755 -0.001641380 0.007035786 0.003435876 0.002616884 -0.009414096 -0.005906627 -0.022867893 0.004148897 0.046473054 0.006299221 -0.002857137 -0.006482304 0.002451881 0.000033859 -0.009777911 0.003702834 -0.004504784 0.011200850 -0.003974011 0.004176284 -0.008243516 -0.002028292 0.000032168 0.009088908 -0.009808466 0.006637807 0.002022221 0.003257436 0.002132815 -0.000345667 0.002797329 -0.006698452 0.004297223 -0.002750244 -0.000174936 -0.002821096 0.005310862 0.001493343 -0.002754470 0.001495401 -0.006505699 0.003322095 0.005417431 0.000507132 -0.003976339 -0.000982186 0.003284399 0.002405052 0.001191783 -0.006379471 0.003100647 0.005112590 -0.002021667 -0.002240597 0.001516025 0.000681547 0.002349025 -0.000752186 0.007630241 0.005075829 0.006870610 0.001386072 -0.000026193 0.000662238 0.004196728 -0.005137287 -0.003315617 0.000151532 0.004048044 -0.002305258 0.000520408 -0.005709410 0.004286087 0.004572451 -0.000456466 -0.000409535 -0.003581912 -0.000470323 0.001439730 -0.000927614 -0.000590519 0.000287486 -0.000152196 -0.000872427 -0.002255202 0.002095294 -0.003211486 -0.001566652 0.000491962 0.004189550 -0.003369745 0.002318057 0.000767708 0.065129025 0.009149294 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -810.341834152191 -810.341849854011 -0.000015701820 -810.341849842715 0.000000011296 -810.341849888266 -0.000000045551 -810.341849896198 -0.000000007932 -810.341849897489 -0.000000001291 -810.341849897602 -0.000000000113 -810.341849897598 0.000000000004 -810.341849898 8 8.061194210177e+02 -4.663962676650e+03 1.658437878665e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675788. IVT= 185708 IEndB= 185708 NGot= 939524096 MDV= 561337129 LenX= 561337129 LenY= 561281932 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.798978 -18.753959 -10.024680 -9.952069 -9.926315 -9.918602 -9.918535 -9.915369 -9.915003 -9.914941 -9.914578 -9.904059 -9.897209 -9.896026 -9.885484 -9.885049 -9.881967 -9.878660 -9.874181 -0.998737 -0.922035 -0.793207 -0.785825 -0.717718 -0.704259 -0.683493 -0.670075 -0.648843 -0.619784 -0.610631 -0.606140 -0.574589 -0.552775 -0.521245 -0.499595 -0.482755 -0.479126 -0.456474 -0.438232 -0.422373 -0.416787 -0.408537 -0.401942 -0.394948 -0.385250 -0.381036 -0.379686 -0.374479 -0.370125 -0.367335 -0.354061 -0.344047 -0.336898 -0.330374 -0.326839 -0.324160 -0.320160 -0.314657 -0.310142 -0.307130 -0.299397 -0.293722 -0.276056 -0.263858 -0.256965 -0.235826 -0.234536 -0.228416 -0.225086 -0.178109 -0.083970 -0.044682 -0.002566 0.004750 0.044292 0.084952 0.090138 0.096543 0.100460 0.101461 0.106819 0.108416 0.115648 0.122545 0.126200 0.132392 0.132700 0.137253 0.142317 0.146630 0.151582 0.155223 0.160817 0.161697 0.167368 0.175498 0.184078 0.190487 0.193204 0.201458 0.206189 0.207268 0.210272 0.215590 0.219486 0.225078 0.231629 0.238717 0.240239 0.245858 0.253303 0.258041 0.260651 0.267226 0.270522 0.279566 0.283694 0.291387 0.295991 0.298828 0.311267 0.327156 0.328941 0.335289 0.339770 0.342367 0.351189 0.353005 0.361162 0.368822 0.371095 0.378706 0.379108 0.384737 0.390554 0.398973 0.402238 0.407982 0.411505 0.413276 0.422528 0.425190 0.437826 0.450895 0.458409 0.462464 0.465360 0.478612 0.483103 0.490937 0.503306 0.508231 0.532833 0.540927 0.543006 0.555311 0.566786 0.586685 0.594609 0.609531 0.614234 0.623642 0.654682 0.660657 0.665529 0.684807 0.695093 0.705638 0.744408 0.750488 0.780225 0.799620 0.830579 0.870100 0.872142 0.893996 0.898892 0.910496 0.916378 0.941858 0.956049 0.958826 0.976223 0.985192 0.996488 1.007007 1.037596 1.049421 1.053494 1.067128 1.075283 1.081784 1.100502 1.112660 1.123115 1.129443 1.143147 1.155237 1.162853 1.176856 1.184389 1.213278 1.226428 1.247227 1.271237 1.278410 1.305647 1.330107 1.340040 1.375617 1.412747 1.462592 1.485037 1.742213 1.806375 22.272757 22.387947 22.479776 22.498255 22.547543 22.557454 22.584517 22.616504 22.642248 22.648594 22.661592 22.666973 22.671237 22.674624 22.698612 22.766541 22.783235 41.536777 41.578814 29.115463 29.116927 15.956380 15.958440 15.953702 15.956257 15.959298 15.954457 15.955623 15.955849 15.954975 15.956592 15.955980 15.957660 15.956504 15.956626 15.955334 15.956434 15.956052 2.480248 2.804217 1.431610 1.507440 1.459225 1.629906 1.618016 1.560266 1.481579 1.348729 1.355044 1.514019 1.617377 1.486602 1.578402 1.437859 1.302288 1.341775 1.237826 1.397702 1.286267 1.381889 1.407949 1.338256 1.302890 1.656472 1.279332 1.170987 1.237289 0.906958 1.266422 1.122316 1.136682 1.082362 1.097391 1.004185 1.152134 1.445766 1.223243 1.435021 1.262597 1.338605 1.964868 1.352821 1.216212 2.099249 1.261168 1.227493 1.625100 2.412145 1.286959 1.778698 1.390419 1.484441 1.901938 2.129976 1.170678 1.166617 1.280387 1.119510 1.331873 1.162634 1.546631 1.096800 1.135757 1.122262 1.180238 1.080980 1.222912 0.991039 1.177317 1.490055 1.147469 1.336654 1.300661 1.089988 1.512258 1.038552 1.358780 1.114921 1.322308 1.206049 1.260301 1.131754 1.290504 1.130943 1.438194 1.493654 1.450231 1.535212 1.195841 1.275671 1.476191 1.453331 1.406281 1.369365 1.595276 1.439406 1.459151 1.547336 1.601946 1.449518 1.411984 1.442558 1.431933 1.505011 1.668566 1.667490 1.585003 1.684767 1.698058 1.596095 1.850125 1.994122 2.107914 1.988750 1.827142 2.284759 1.955555 2.030699 1.750855 2.064758 2.009122 2.201825 1.662090 2.293430 2.023889 1.967392 2.288643 1.905943 1.745476 2.117156 2.201497 1.976471 2.159381 2.254058 2.063888 2.034490 2.218783 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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 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13240 0.85926 0.94882 0.90713 1.12045 1.14917 1.14339 0.34115 0.35758 0.32003 1.13251 0.85917 0.97092 0.86729 1.15455 1.13117 1.09409 0.38102 0.40922 0.28302 1.17432 0.81414 0.73063 0.44907 0.83797 0.86451 0.88064 -0.02740 0.00917 -0.02040 1.17425 0.81420 0.73034 0.52418 0.84918 0.90315 0.89387 0.01113 0.13676 0.15095 1.17424 0.81408 0.72994 0.57971 0.89594 0.86281 0.89404 0.13053 0.03580 0.14377 1.17425 0.81428 0.72533 0.71706 0.92640 0.88503 0.89949 0.23739 0.17418 0.19729 1.17425 0.81429 0.72601 0.70955 0.88935 0.92228 0.89941 0.17730 0.22317 0.20945 1.17443 0.81406 0.74700 0.66611 0.75976 0.83084 0.99044 0.06394 0.12512 0.19549 1.17441 0.81401 0.75262 0.49660 0.82386 0.89347 0.88565 0.23026 0.04369 0.17118 1.17446 0.81407 0.75374 0.38612 0.79337 0.89512 0.85505 0.08968 -0.06029 -0.06357 1.17423 0.81430 0.72523 0.72747 0.91056 0.88991 0.91781 0.22005 0.17982 0.23656 1.17420 0.81429 0.72269 0.73679 0.90616 0.93642 0.88491 0.19505 0.25984 0.17638 1.17461 0.81385 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31 32 33 34 35 36 37 38 39 40 41 O O C 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 H H H H H H H H H H H -0.279370 -0.282969 0.287345 -0.188024 -0.260859 -0.750696 -0.745058 -0.367176 -0.285764 0.362239 -0.795953 -0.806738 0.228684 0.217760 -0.343852 -0.337822 -0.220858 -0.218126 -0.223104 0.238646 0.257157 0.220694 0.219887 0.209377 0.219851 0.211767 0.213880 0.223805 0.225519 0.193957 0.213827 0.216886 0.224490 0.214973 0.215648 0.257049 0.268092 0.270523 0.232345 0.230450 0.231518 0.00000 -1.15201670e-01 1.54520790e-01 5.64290937e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2928 0.3928 1.4343 1.5156 -104.5159 -107.7247 -111.3425 -8.9640 0.7970 -4.2760 3.3451 0.1363 -3.4815 -8.9640 0.7970 -4.2760 -149.1244 -38.5285 24.4550 -38.2931 24.4143 15.0122 -47.0730 0.6980 4.3301 1.4030 -5748.5798 -2302.6361 -853.2977 297.6200 -104.8779 499.2010 184.4626 -99.1389 196.1953 -1265.6298 -1053.7570 -522.4334 63.9877 -24.0771 151.5984 0 -810.3418499 9.576E-9 9.803E-6 2.487033,0.1013595,-2.5883925,-6.6645271,0.5925787,-3.1790771 C01 [X(C17H22O2)] -0.1152017 0.1545208 0.5642909 @ 0.000036404 -0.000024819 0.000020852 0.000004949 -0.000002754 0.000003373 0.000001488 0.000014149 0.000041360 -0.000003824 -0.000010051 -0.000021616 -0.000000909 -0.000006529 -0.000025862 -0.000004112 -0.000009043 -0.000015729 0.000005790 -0.000010254 -0.000011005 -0.000041227 0.000015402 0.000005312 0.000000977 -0.000005446 0.000013974 -0.000006561 0.000004026 -0.000001184 0.000002281 0.000003939 0.000002737 -0.000016613 -0.000010438 0.000017254 -0.000017188 0.000020532 -0.000024962 0.000008270 -0.000006861 0.000001442 -0.000002951 0.000004782 -0.000000083 -0.000000896 0.000001107 0.000003039 0.000001371 0.000002106 0.000002464 0.000001575 -0.000000326 0.000002606 0.000000264 0.000001979 0.000003597 0.000001672 0.000006791 -0.000004433 -0.000006738 -0.000002091 -0.000000414 -0.000001419 0.000001624 -0.000004478 0.000000106 -0.000000113 -0.000002002 -0.000003251 0.000000169 -0.000004445 -0.000002116 -0.000000045 -0.000003708 -0.000001269 -0.000001994 -0.000001734 0.000001468 -0.000003867 -0.000004846 0.000006478 -0.000009025 -0.000005759 0.000000817 0.000000759 -0.000001958 0.000008409 -0.000003458 -0.000003225 0.000001874 0.000002009 0.000002767 0.000001351 -0.000002641 0.000002619 -0.000001692 -0.000002352 0.000001158 0.000002931 0.000011078 -0.000002056 0.000006002 0.000006264 0.000002424 0.000013555 0.000007782 0.000000166 0.000000447 0.000003406 0.000001599 0.000000648 -0.000001552 0.000000069 0.000000258 0.000004444 0.000003627 0.000000472 -0.000000773 0.000002645 0.000000908 0.000002085 0.000004417 236.1806999999999 AuxInfo=1/0/N:11,12,6,7,19,17,18,15,16,9,8,10,14,5,4,13,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,16.3,18.1/rA:41OO1CCCCCCC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s3;s1s4;s5;s9;s10;s10;s1s2;s13;s14;s14;s15;s16;s17s18;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s11;s11;s11;s12;s12;s12;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000233176 EM64L-G09RevD.01 14-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C17H22O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 236.1806999999999 0 1 AuxInfo=1/0/N:11,12,6,7,19,17,18,15,16,9,8,10,14,5,4,13,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,16.3,18.1/rA:41OO1CCCCCCC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s3;s1s4;s5;s9;s10;s10;s1s2;s13;s14;s14;s15;s16;s17s18;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s11;s11;s11;s12;s12;s12;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19049.inp" -scrdir="/scratch/" chk=000233176-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 000233176 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 16 16 12 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 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 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 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 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| 0.000176 0.000050 0.103444 0.027014 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.995458e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1389.0635197261 234 544 234 70 70 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 41 41 41 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 0 0 0 0 0 0 0 0 236.1806999999999 AuxInfo=1/0/N:11,12,6,7,19,17,18,15,16,9,8,10,14,5,4,13,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,16.3,18.1/rA:41OO1CCCCCCC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s3;s1s4;s5;s9;s10;s10;s1s2;s13;s14;s14;s15;s16;s17s18;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s11;s11;s11;s12;s12;s12;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.337480 0.000000 3.903100 4.288271 0.000000 2.482591 3.465522 1.547625 0.000000 3.355019 3.339956 1.550954 1.559176 0.000000 4.522464 4.480558 1.530532 2.670754 2.629197 0.000000 5.100674 5.748548 1.528784 2.622096 2.665662 2.548232 0.000000 1.504756 2.781486 2.683912 1.509737 2.669233 3.139870 3.932034 0.000000 4.241426 4.244455 2.674944 2.652597 1.486771 3.920831 3.133495 3.902500 0.000000 4.888308 4.431107 3.927390 3.826384 2.551356 4.988972 4.444560 4.853872 1.367085 0.000000 6.134941 5.840211 5.151643 5.073435 3.928836 6.314290 5.326774 6.198031 2.509894 1.520490 0.000000 4.938037 3.795647 4.607936 4.435042 3.121197 5.336802 5.468623 5.083769 2.557629 1.519245 2.558882 0.000000 1.394993 1.259073 4.490128 3.288403 3.578002 4.960957 5.832417 2.470244 4.355404 4.642680 5.929386 4.275432 0.000000 2.395998 2.438962 5.841932 4.535066 4.801003 6.432125 7.085667 3.791366 5.268125 5.303068 6.362454 4.839605 1.493339 0.000000 3.698945 2.881577 6.789505 5.639839 5.600245 7.270426 8.088431 4.962321 5.950505 5.687147 6.669583 4.880646 2.496615 1.419275 0.000000 2.772688 3.712697 6.457350 4.990507 5.536893 7.211789 7.532205 4.275787 5.884408 6.018607 6.901488 5.818913 2.548633 1.419073 2.457208 0.000000 4.846499 4.290662 8.092192 6.874905 6.867301 8.649262 9.327325 6.218366 7.058808 6.676353 7.453535 5.880096 3.798950 2.450581 1.409813 2.833111 0.000000 4.183577 4.886239 7.816533 6.354356 6.816086 8.600509 8.850800 5.686654 7.003569 6.960501 7.661563 6.677942 3.832565 2.448691 2.828925 1.410935 2.452178 0.000000 5.041028 5.119501 8.545034 7.181588 7.398350 9.241285 9.669290 6.522726 7.528256 7.256033 7.917523 6.706908 4.320879 2.828206 2.446969 2.449893 1.415693 1.415449 0.000000 2.799224 4.240574 2.240901 1.097805 2.253648 3.565579 2.725871 2.192717 2.807736 4.008162 5.011955 4.869967 3.794297 4.799832 6.002590 4.965872 7.108506 6.259775 7.220296 0.000000 3.337828 2.595419 2.224800 2.225760 1.095414 2.710147 3.553709 2.777030 2.189651 2.775929 4.283734 2.769557 3.182090 4.466018 5.070706 5.440254 6.403833 6.699831 7.114962 3.120653 0.000000 4.147187 3.700254 2.203916 2.871524 2.751618 1.103918 3.517237 2.900896 4.163160 5.044264 6.485906 5.081040 4.354777 5.843512 6.566946 6.761555 7.969431 8.130491 8.662261 3.922878 2.406790 0.000000 5.516086 5.206398 2.169861 3.563065 3.131172 1.106512 2.762894 4.195430 4.181595 5.137412 6.369977 5.481004 5.824490 7.280815 8.007499 8.134936 9.391882 9.501010 10.065954 4.393607 3.161776 1.779116 0.000000 4.863803 5.151939 2.191706 3.129734 3.526267 1.107578 2.853360 3.374202 4.818653 5.976711 7.267588 6.387051 5.502824 6.969621 7.911663 7.629859 9.277144 9.038896 9.780478 3.885891 3.700573 1.791458 1.787119 0.000000 5.977005 6.300170 2.181671 3.510306 3.109081 2.845861 1.106764 4.820721 3.353480 4.499788 5.266018 5.513795 6.547585 7.815713 8.701063 8.370767 9.956696 9.670536 10.396376 3.714255 3.867671 3.829345 2.609446 3.280167 0.000000 5.115008 6.002713 2.202911 2.744681 2.861567 3.518397 1.104072 4.179801 2.893596 4.193173 4.853134 5.422757 5.905085 7.001296 8.045184 7.291844 9.188752 8.538770 9.410780 2.428490 3.909981 4.381659 3.806107 3.842362 1.785956 0.000000 5.498108 6.364187 2.176248 3.137613 3.567605 2.771459 1.106932 4.205475 4.192435 5.525536 6.407222 6.512551 6.388299 7.670297 8.759445 8.031294 10.005416 9.376378 10.283212 3.175658 4.384991 3.816905 3.049718 2.626356 1.789242 1.782325 0.000000 2.054789 3.729598 3.240381 2.177121 3.590427 3.591857 4.241986 1.103168 4.778062 5.825130 7.099774 6.157882 3.261890 4.411843 5.679355 4.631448 6.849176 6.010626 6.990641 2.523395 3.822527 3.494137 4.693935 3.482450 5.231264 4.473556 4.241823 0.000000 2.123237 2.398468 2.851521 2.182839 2.864164 2.784268 4.283186 1.102828 4.262561 5.103631 6.556973 5.080347 2.558386 4.011862 4.971688 4.770251 6.314773 6.157721 6.818991 3.116312 2.589444 2.197830 3.795471 3.076487 5.015683 4.754214 4.559095 1.809558 0.000000 4.784058 5.185721 2.884103 2.944099 2.205233 4.297075 2.794486 4.367611 1.100739 2.110646 2.665063 3.527419 5.137894 5.997282 6.795549 6.412555 7.837701 7.509095 8.158599 2.740553 3.136391 4.770346 4.527210 5.052617 3.025544 2.221522 3.820798 5.067588 4.894714 0.000000 7.028874 6.459385 5.759857 5.893210 4.589198 6.770100 5.900771 7.017903 3.255024 2.180520 1.108946 2.825512 6.713882 7.176235 7.337851 7.827003 8.115840 8.560061 8.695316 5.941641 4.808896 6.925770 6.659067 7.774647 5.646761 5.537261 6.998002 7.961136 7.254798 3.461704 0.000000 6.236065 5.982168 5.910693 5.577294 4.581755 7.108779 6.181796 6.555161 3.239501 2.179969 1.108791 2.841721 5.937505 6.105649 6.310030 6.538970 6.912091 7.121369 7.296850 5.436736 4.868598 7.190025 7.270034 8.046233 6.240497 5.634616 7.235581 7.448651 6.971331 3.428387 1.776543 0.000000 6.414987 6.463955 5.105162 5.089748 4.120044 6.392001 4.975017 6.364422 2.634535 2.187814 1.104249 3.517588 6.439092 6.923974 7.401748 7.310500 8.188020 8.106109 8.516576 4.841662 4.716069 6.737366 6.442633 7.254682 4.909777 4.337754 6.006105 7.154808 6.844685 2.313652 1.790371 1.791333 0.000000 5.117106 4.014985 5.478979 5.055888 3.938880 6.277344 6.347233 5.563548 3.303052 2.167460 2.776941 1.108465 4.318399 4.529302 4.379859 5.436620 5.180358 6.098123 5.987699 5.372634 3.613084 5.964721 6.513299 7.290712 6.480207 6.184918 7.377595 6.615709 5.638146 4.175642 3.103174 2.606375 3.805144 0.000000 5.943446 4.581848 5.188109 5.279646 3.832925 5.746621 5.965406 5.967368 3.256538 2.174875 2.865490 1.108920 5.231658 5.819989 5.712910 6.866237 6.677202 7.685413 7.604070 5.777314 3.403852 5.492507 5.687553 6.841047 5.813177 6.006687 7.026912 7.050374 5.840059 4.155207 2.685606 3.264010 3.861448 1.776051 0.000000 4.246498 2.805035 4.177041 3.948125 2.733295 4.700096 5.288993 4.348796 2.741418 2.203843 3.525678 1.101461 3.481074 4.233511 4.305872 5.363604 5.469474 6.334197 6.381650 4.578248 2.057065 4.268211 4.945117 5.729217 5.432528 5.407480 6.251209 5.449172 4.186114 3.829033 3.866089 3.829156 4.373217 1.781623 1.790927 0.000000 4.036274 2.535154 6.649901 5.698653 5.434595 6.970934 8.018156 5.064633 5.845354 5.496926 6.565339 4.466329 2.667137 2.167683 1.095055 3.439390 2.189974 3.923707 3.449007 6.227758 4.726617 6.179256 7.608170 7.684810 8.524503 8.089462 8.729882 5.893221 4.860670 6.799174 7.103172 6.306734 7.391454 4.054548 5.155781 3.787497 0.000000 2.407198 4.019542 6.050028 4.518459 5.329047 6.874332 7.009141 3.817473 5.734303 6.093330 6.979363 6.140544 2.762557 2.172763 3.442133 1.093364 3.926362 2.185468 3.447082 4.340759 5.412212 6.550098 7.853919 7.177054 7.930452 6.723849 7.404641 3.974176 4.503132 6.116418 7.974678 6.707915 7.234387 5.896017 7.226636 5.695940 4.330760 0.000000 5.823230 4.951294 8.888477 7.760690 7.606749 9.378368 10.150205 7.132114 7.747584 7.219615 7.933398 6.258863 4.670483 3.443325 2.174722 3.928491 1.095382 3.444845 2.181066 8.052951 7.053006 8.644037 10.052750 10.057954 10.709974 10.042080 10.872067 7.814806 7.128526 8.579185 8.483510 7.350747 8.753372 5.486512 6.922395 5.888975 2.527468 5.021740 0.000000 4.827250 5.849752 8.440566 6.930165 7.525410 9.299599 9.363733 6.297117 7.658717 7.681224 8.277567 7.546499 4.719828 3.441560 3.924385 2.174833 3.444375 1.095463 2.179992 6.688597 7.525745 8.907212 10.234072 9.666716 10.235206 8.967737 9.828378 6.477668 6.881675 8.041534 9.225571 7.696859 8.617250 6.961545 8.579563 7.265753 5.019161 2.519882 4.349353 0.000000 6.110080 6.193740 9.611904 8.239604 8.444947 10.332657 10.703778 7.600056 8.496281 8.152408 8.694894 7.592482 5.416730 3.924121 3.439426 3.441807 2.180851 2.180606 1.095915 8.228375 8.173988 9.756040 11.151124 10.872042 11.428036 10.401334 11.323517 8.034903 7.910696 9.095219 9.447877 7.983712 9.293504 6.790039 8.450602 7.339518 4.357538 4.353693 2.511940 2.510276 0.000000 C17H22O2 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 0 0 0 0 0 0 0 0 236.1806999999999 AuxInfo=1/0/N:11,12,6,7,19,17,18,15,16,9,8,10,14,5,4,13,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,16.3,18.1/rA:41OO1CCCCCCC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s3;s1s4;s5;s9;s10;s10;s1s2;s13;s14;s14;s15;s16;s17s18;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s11;s11;s11;s12;s12;s12;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5340472 0.2085452 0.1736103 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= 12561 NPrTT= 63300 LenC2= 11154 LenP2D= 35172. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.05D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 225 225 225 225 225 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -809.933692738649 -810.071100806907 -0.137408068258 -810.139006510179 -0.067905703273 -809.484101212150 0.654905298029 -810.285055645342 -0.800954433192 -810.338405198985 -0.053349553643 -810.341678837254 -0.003273638269 -810.341805809733 -0.000126972479 -810.341841224982 -0.000035415248 -810.341845364988 -0.000004140006 -810.341813997016 0.000031367972 -810.341814046033 -0.000000049017 -810.341814326919 -0.000000280886 -810.341814542872 -0.000000215954 -810.341814588677 -0.000000045804 -810.341814590305 -0.000000001628 -810.341814590368 -0.000000000064 -810.341814590391 -0.000000000023 -810.341814590 18 8.061196297062e+02 -4.663962884497e+03 1.658437920474e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676180. IVT= 186100 IEndB= 186100 NGot= 939524096 MDV= 561336737 LenX= 561336737 LenY= 561281540 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= 27495 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523448 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384502068. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.15D-14 1.00D-09 XBig12= 3.26D+02 9.73D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.15D-14 1.00D-09 XBig12= 7.55D+01 1.42D+00. 123 vectors produced by pass 2 Test12= 1.15D-14 1.00D-09 XBig12= 2.90D-01 7.88D-02. 123 vectors produced by pass 3 Test12= 1.15D-14 1.00D-09 XBig12= 4.75D-05 6.03D-04. 66 vectors produced by pass 4 Test12= 1.15D-14 1.00D-09 XBig12= 9.48D-09 9.90D-06. 3 vectors produced by pass 5 Test12= 1.15D-14 1.00D-09 XBig12= 1.28D-12 7.86D-08. 1 vectors produced by pass 6 Test12= 1.15D-14 1.00D-09 XBig12= 5.69D-16 1.71D-09. InvSVY: IOpt=1 It= 1 EMax= 3.73D-14 Solved reduced A of dimension 562 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.709 35.178 183.437 -5.779 15.960 161.056 358.271 77.589 312.746 -21.753 62.483 331.477 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3422S 2017-12-14T18:58:33.000+01:00 -18.79899 -18.75395 -10.02469 -9.95207 -9.92631 -9.91860 -9.91853 -9.91536 -9.91500 -9.91493 -9.91457 -9.90406 -9.89720 -9.89603 -9.88549 -9.88504 -9.88197 -9.87865 -9.87418 -0.99874 -0.92204 -0.79320 -0.78581 -0.71772 -0.70426 -0.68349 -0.67008 -0.64885 -0.61978 -0.61063 -0.60614 -0.57459 -0.55277 -0.52124 -0.49959 -0.48276 -0.47912 -0.45648 -0.43823 -0.42238 -0.41679 -0.40854 -0.40194 -0.39495 -0.38525 -0.38104 -0.37969 -0.37448 -0.37012 -0.36734 -0.35406 -0.34405 -0.33690 -0.33037 -0.32684 -0.32416 -0.32016 -0.31466 -0.31014 -0.30713 -0.29940 -0.29373 -0.27606 -0.26385 -0.25697 -0.23583 -0.23453 -0.22842 -0.22508 -0.17811 -0.08397 -0.04468 -0.00256 0.00475 0.04429 0.08495 0.09014 0.09654 0.10046 0.10145 0.10682 0.10841 0.11564 0.12254 0.12621 0.13239 0.13270 0.13725 0.14232 0.14662 0.15158 0.15522 0.16082 0.16170 0.16737 0.17550 0.18408 0.19048 0.19321 0.20145 0.20619 0.20727 0.21027 0.21559 0.21948 0.22507 0.23162 0.23872 0.24023 0.24587 0.25329 0.25804 0.26064 0.26722 0.27052 0.27956 0.28369 0.29140 0.29598 0.29884 0.31129 0.32716 0.32892 0.33530 0.33978 0.34238 0.35120 0.35300 0.36116 0.36883 0.37110 0.37872 0.37912 0.38475 0.39061 0.39898 0.40225 0.40798 0.41152 0.41325 0.42255 0.42520 0.43782 0.45086 0.45841 0.46249 0.46538 0.47861 0.48310 0.49094 0.50325 0.50822 0.53282 0.54093 0.54298 0.55533 0.56681 0.58668 0.59460 0.60954 0.61421 0.62364 0.65468 0.66068 0.66555 0.68477 0.69510 0.70564 0.74437 0.75047 0.78021 0.79961 0.83057 0.87010 0.87213 0.89399 0.89889 0.91048 0.91636 0.94185 0.95605 0.95883 0.97622 0.98518 0.99649 1.00703 1.03758 1.04941 1.05350 1.06713 1.07527 1.08178 1.10050 1.11266 1.12311 1.12945 1.14315 1.15523 1.16284 1.17685 1.18440 1.21328 1.22641 1.24721 1.27123 1.27839 1.30564 1.33009 1.34004 1.37561 1.41274 1.46253 1.48504 1.74220 1.80637 22.27276 22.38795 22.47978 22.49825 22.54755 22.55745 22.58452 22.61651 22.64225 22.64860 22.66160 22.66698 22.67124 22.67463 22.69862 22.76655 22.78323 41.53677 41.57881 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 34 35 36 37 38 39 40 41 O O C 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 H H H H H H H H H H H -0.279378 -0.282985 0.287245 -0.188054 -0.260736 -0.750735 -0.744925 -0.366952 -0.285737 0.362277 -0.795968 -0.806781 0.228607 0.217845 -0.343874 -0.337716 -0.220803 -0.218187 -0.223114 0.238635 0.257033 0.220691 0.219910 0.209398 0.219820 0.211734 0.213847 0.223768 0.225462 0.193935 0.213817 0.216882 0.224496 0.214990 0.215654 0.257049 0.268074 0.270483 0.232316 0.230469 0.231509 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 18 19 O O C C C C C C C C C C C C C C C C C -0.279378 -0.282985 0.287245 0.050581 -0.003703 -0.100736 -0.099523 0.082278 -0.091802 0.362277 -0.140773 -0.119089 0.228607 0.217845 -0.075800 -0.067233 0.011513 0.012282 0.008394 0.00000 1.19243013e-01 -4.45231792e-02 -5.82411984e-01 2.29708684e+02 3.51783397e+01 1.83436617e+02 -5.77903747e+00 1.59600751e+01 1.61055734e+02 -11.7519 -4.7528 -0.0005 -0.0004 -0.0004 10.6074 13.7263 23.4580 35.6643 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.3173 23.2942 35.5970 37.0453 66.1880 87.1234 109.9881 121.5697 129.6232 137.9718 159.1670 178.1159 182.2754 208.2309 227.1197 256.3704 273.5558 298.2273 329.7095 333.2392 361.1974 387.0431 404.2142 417.3357 436.0505 444.3604 459.9990 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