Gaussian 09 GINC-KIMIK2020 CBGUSER 000198544 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 345.2465609999998 0 1 AuxInfo=1/0/N:18,21,22,12,13,17,19,20,16,10,15,11,14,9,6,5,4,7,8,3,2,1/E:(2,3)(4,5)(7,8)(18,19)/CRV:11.3,13.3,15.1,16.1,20.4,21.1/rA:48SS1P4OO1O1OONCCCCC3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;;;s3;s3;;;s9s10;s10;s10;s4s5s11;s6s9;s1s15;s4;s17;s7;s8;s19;s20;s10;s11;s12;s12;s12;s13;s13;s13;s9;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10931.inp" -scrdir="/scratch/" chk=000198544.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 000198544 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 32 32 31 16 16 16 16 16 14 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 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 2 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 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 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 R43 R44 R45 R46 R47 1 1 2 3 3 4 4 5 6 7 8 9 9 9 10 10 10 10 11 11 12 12 12 13 13 13 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 3 16 3 7 8 14 17 14 15 19 20 11 15 31 11 12 13 23 14 24 25 26 27 28 29 30 16 32 33 18 34 35 36 37 38 21 39 40 22 41 42 43 44 45 46 47 48 2.0911 1.8185 1.9065 1.6483 1.6483 1.372 1.4676 1.2073 1.2182 1.467 1.4726 1.4741 1.3974 1.0185 1.5565 1.5301 1.5289 1.1225 1.5352 1.1362 1.0969 1.0968 1.096 1.0953 1.0996 1.0961 1.5107 1.1097 1.1137 1.5117 1.1057 1.1037 1.1069 1.104 1.0947 1.5166 1.108 1.1053 1.5131 1.105 1.1129 1.0987 1.1061 1.0959 1.0972 1.1036 1.0975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 3 1 1 1 2 2 7 14 3 3 11 11 15 11 11 11 12 12 13 9 9 9 10 10 14 10 10 10 25 25 26 10 10 10 28 28 29 4 4 5 6 6 9 1 1 1 15 15 32 4 4 4 18 18 34 17 17 17 36 36 37 7 7 7 21 21 39 8 8 8 22 22 41 19 19 19 43 43 44 20 20 20 46 46 47 1 3 3 3 3 3 3 4 7 8 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 16 2 7 8 7 8 8 17 19 20 15 31 31 12 13 23 13 23 23 10 14 24 14 24 24 25 26 27 26 27 27 28 29 30 29 30 30 5 11 11 9 16 16 15 32 33 32 33 33 18 34 35 34 35 35 36 37 38 37 38 38 21 39 40 39 40 40 22 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 102.8462 116.0763 98.2778 105.2659 118.9038 117.0597 98.1604 117.8095 117.3525 117.0796 120.2191 115.7349 122.5906 109.5534 112.6964 106.4743 111.1949 108.354 108.3621 113.2632 108.9184 108.6445 110.739 108.4353 106.6039 111.7569 111.8988 111.16 107.0512 107.3361 107.3796 112.0858 111.6504 110.9709 107.5183 106.9785 107.3818 122.4897 110.5654 126.9418 121.3578 123.6952 114.8994 107.8968 111.6813 106.303 114.8043 109.8428 105.9802 107.9331 109.0866 101.5897 113.0035 113.7367 110.7501 111.2352 111.9218 111.8787 105.6592 107.5095 108.3354 103.033 107.0304 111.4024 112.4572 112.12 110.4742 105.1414 112.6058 103.9674 111.8591 112.826 110.1234 111.1491 110.9118 111.5077 106.8297 107.9751 108.2841 111.7822 111.6038 111.0736 107.4357 107.7973 106.9117 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D95 D96 D97 D98 D99 16 16 16 3 3 3 1 2 8 1 2 7 17 17 14 14 14 3 3 3 3 3 3 15 15 15 31 31 31 11 11 31 31 12 12 12 13 13 13 23 23 23 11 11 11 13 13 13 23 23 23 11 11 11 12 12 12 23 23 23 9 9 10 10 24 24 6 6 6 9 9 9 4 4 4 34 34 34 35 35 35 7 7 7 39 39 39 40 40 40 8 8 8 41 41 41 42 42 42 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 7 7 7 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 3 3 3 16 16 16 7 7 7 8 8 8 14 14 17 17 17 19 19 19 20 20 20 11 11 11 11 11 11 15 15 15 15 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 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 2 7 8 15 32 33 19 19 19 20 20 20 5 11 18 34 35 21 39 40 22 41 42 10 14 24 10 14 24 6 16 6 16 9 14 24 9 14 24 9 14 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 4 5 4 5 4 5 1 32 33 1 32 33 36 37 38 36 37 38 36 37 38 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 -174.0035 -46.053 54.8061 -75.9727 51.0983 166.2463 -152.9959 -27.0001 100.1668 76.7406 -53.8822 177.6877 10.0106 -170.5828 91.7786 -31.3569 -148.3361 -159.8184 81.4323 -39.4302 135.9 13.8616 -105.3209 -126.2857 110.0171 -5.7327 67.1249 -56.5723 -172.3221 6.7779 -175.6434 172.4205 -10.0007 72.341 -164.9652 -48.3306 -52.0207 70.6731 -172.6923 -170.6908 -47.997 68.6377 -60.7907 59.2553 179.308 64.4416 -175.5124 -55.4596 -176.5698 -56.5238 63.529 73.1768 -47.5252 -167.2843 -50.278 -170.98 69.2609 -169.2617 70.0363 -49.7228 48.282 -132.3442 -76.9026 102.4712 165.3376 -15.2886 -42.5323 -167.7673 72.9445 139.9528 14.7179 -104.5704 -52.6508 65.2881 -172.9073 68.0652 -173.996 -52.1914 -164.5506 -46.6118 75.1928 -52.5404 66.1545 -173.0778 62.3554 -178.9498 -58.1821 -172.4352 -53.7404 67.0273 -58.6775 61.6738 -179.1237 63.8441 -175.8046 -56.6021 -171.333 -50.9817 68.2208 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 241 288 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 48 48 48 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= 19306 NPrTT= 93202 LenC2= 16991 LenP2D= 50462. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 2.53D-03 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 61 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00190 0.00223 0.00283 0.00325 0.00359 0.00381 0.00404 0.00446 0.00548 0.00616 0.00829 0.01042 0.01150 0.01408 0.01575 0.01953 0.03218 0.03522 0.03669 0.04248 0.04709 0.04888 0.04969 0.05055 0.05187 0.05359 0.05471 0.05473 0.05561 0.05601 0.05614 0.05642 0.05668 0.05678 0.05714 0.05795 0.05804 0.05875 0.05946 0.06071 0.06172 0.06432 0.06860 0.07465 0.08270 0.10564 0.10989 0.11078 0.11638 0.11968 0.12445 0.13113 0.13638 0.13713 0.14307 0.14934 0.15308 0.15616 0.15804 0.15895 0.15935 0.15958 0.15982 0.15992 0.16012 0.16021 0.16040 0.16116 0.16134 0.16331 0.16384 0.17039 0.17423 0.17770 0.18327 0.18849 0.19073 0.20517 0.21335 0.21658 0.22409 0.23330 0.24037 0.24484 0.24793 0.25290 0.25599 0.26094 0.26611 0.27830 0.28862 0.29279 0.29570 0.29780 0.30634 0.30939 0.31146 0.31283 0.31481 0.31928 0.32245 0.32334 0.32637 0.32828 0.32933 0.33025 0.33086 0.33145 0.33207 0.33292 0.33485 0.33595 0.33796 0.33837 0.33897 0.33991 0.34034 0.34064 0.34123 0.34155 0.34217 0.34240 0.34427 0.34616 0.34965 0.36333 0.36851 0.37562 0.38733 0.42470 0.43767 0.44925 0.47435 0.49781 0.62825 0.88120 0.98871 1.79174 RFO step: Lambda=-2.42079885D-07. 1 2 3 0.00208619 0.00000160 0.00000000 0.00000058 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 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 D95 D96 D97 D98 D99 4.33126 3.60150 3.89362 3.29296 3.28890 2.63479 2.83513 2.36560 2.39964 2.82343 2.83362 2.77687 2.61494 1.94142 2.98134 2.91847 2.91999 2.09598 2.88776 2.09053 2.08859 2.08609 2.08914 2.09056 2.08789 2.08816 2.89581 2.07773 2.08469 2.89282 2.08731 2.08302 2.08279 2.08430 2.09000 2.88320 2.08963 2.09001 2.88272 2.08906 2.09335 2.08518 2.08572 2.08965 2.08554 2.08406 2.08995 1.72343 2.03378 1.75309 1.80749 2.06575 2.05962 1.68619 2.03243 2.08060 2.05216 2.10657 2.06111 2.07155 1.92606 1.96163 1.83651 1.94011 1.89551 1.89993 1.97720 1.97231 1.87226 1.89968 1.86590 1.87023 1.93479 1.94880 1.92094 1.87794 1.88343 1.89603 1.93085 1.95940 1.92041 1.88688 1.88007 1.88376 2.15406 1.96572 2.16129 2.15816 2.12912 1.99459 2.00736 1.87145 1.78495 1.97448 1.89064 1.92547 1.94448 1.88820 1.80013 1.94401 1.96042 1.92044 1.93271 1.93842 1.91062 1.89274 1.88971 1.89864 1.85071 1.90132 1.89786 1.96016 1.95242 1.89950 1.85770 1.88531 1.90226 1.96559 1.93837 1.91224 1.93572 1.93345 1.91129 1.90052 1.88845 1.89335 1.93896 1.92912 1.90949 1.90531 1.88880 1.89109 -2.74971 -0.49499 1.24146 -1.19497 1.01744 3.04331 -2.53677 -0.30286 1.91114 1.16661 -1.11002 2.95480 0.05830 3.13231 1.38261 -0.75985 -2.79401 3.04404 0.93083 -1.13697 -2.78860 1.37966 -0.69676 -1.75954 2.35274 0.29534 1.70023 -0.47067 -2.52807 0.01288 3.10014 2.83442 -0.36150 1.10352 -2.96981 -0.95506 -1.07291 1.13694 -3.13150 -3.13803 -0.92818 1.08657 -1.14991 0.94378 3.05095 1.03877 3.13247 -1.04355 3.12856 -1.06093 1.04624 1.07517 -1.03436 -3.13266 -1.09351 3.08015 0.98185 3.10252 0.99300 -1.10531 0.44192 -2.76758 -1.77074 1.30295 2.50050 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0.00008 0.00007 0.00008 0.00006 0.00004 0.00006 0.00008 0.00006 0.00008 0.00044 0.00046 0.00040 0.00045 0.00048 0.00041 0.00042 0.00044 0.00038 0.00013 0.00019 0.00008 0.00023 0.00010 -0.00002 -0.00004 0.00002 0.00004 -0.00001 0.00002 -0.00004 0.00001 0.00007 0.00010 0.00006 0.00000 -0.00003 -0.00008 0.00003 0.00000 -0.00001 0.00001 0.00001 0.00003 0.00001 -0.00009 -0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00013 -0.00002 -0.00005 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00032 0.00016 -0.00021 0.00032 -0.00007 -0.00028 0.00011 -0.00005 -0.00025 -0.00018 -0.00013 0.00020 -0.00018 0.00013 -0.00001 -0.00006 -0.00002 0.00000 -0.00005 0.00005 0.00013 0.00005 -0.00022 0.00002 -0.00004 -0.00004 0.00008 -0.00001 -0.00002 -0.00002 0.00001 -0.00001 0.00002 0.00001 0.00004 -0.00002 -0.00004 0.00000 0.00010 -0.00008 0.00004 0.00001 -0.00005 0.00004 -0.00002 -0.00008 -0.00008 0.00000 0.00016 -0.00001 -0.00001 0.00006 -0.00007 0.00004 0.00000 -0.00005 0.00009 0.00003 -0.00002 0.00001 -0.00006 0.00006 -0.00003 -0.00001 -0.00009 0.00008 -0.00001 0.00031 -0.00016 0.00001 -0.00011 0.00002 -0.00006 -0.00005 0.00007 -0.00002 0.00000 -0.00003 0.00004 0.00001 0.00006 0.00002 -0.00006 0.00006 -0.00009 0.00056 0.00041 0.00054 0.00033 0.00023 0.00036 -0.00047 -0.00048 -0.00079 -0.00011 -0.00040 -0.00024 -0.00025 0.00002 -0.00017 -0.00007 -0.00009 -0.00042 -0.00033 -0.00029 0.00016 0.00021 0.00037 0.00026 0.00041 0.00035 0.00065 0.00080 0.00074 0.00035 0.00033 0.00002 0.00000 -0.00124 -0.00120 -0.00134 -0.00131 -0.00127 -0.00141 -0.00120 -0.00116 -0.00130 0.00014 0.00014 0.00019 0.00021 0.00021 0.00026 0.00013 0.00014 0.00019 -0.00010 -0.00015 -0.00013 -0.00025 -0.00031 -0.00028 -0.00021 -0.00026 -0.00024 0.00023 0.00051 0.00024 0.00052 0.00034 0.00062 -0.00184 -0.00177 -0.00192 -0.00182 -0.00175 -0.00190 0.00051 0.00052 0.00051 0.00044 0.00044 0.00044 0.00041 0.00042 0.00041 0.00012 0.00013 0.00021 0.00007 0.00008 0.00016 0.00005 0.00006 0.00013 -0.00102 -0.00105 -0.00111 -0.00108 -0.00111 -0.00117 -0.00123 -0.00126 -0.00132 0.00027 0.00022 0.00014 0.00021 0.00009 -0.00002 -0.00002 0.00002 0.00005 -0.00003 0.00008 -0.00005 0.00000 0.00010 0.00003 0.00006 0.00001 -0.00002 -0.00001 0.00001 0.00003 -0.00002 0.00001 0.00001 0.00004 0.00002 -0.00009 -0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00014 -0.00002 -0.00006 0.00003 -0.00001 0.00000 -0.00003 0.00002 0.00001 0.00043 0.00008 -0.00018 0.00042 -0.00011 -0.00032 0.00017 0.00009 -0.00019 -0.00023 -0.00013 0.00018 -0.00012 0.00007 0.00000 -0.00003 -0.00003 0.00005 -0.00005 0.00002 0.00016 0.00003 -0.00017 -0.00003 0.00000 -0.00003 0.00009 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 0.00003 0.00003 0.00006 -0.00004 -0.00008 0.00001 0.00007 -0.00007 0.00002 0.00005 -0.00008 -0.00005 -0.00003 -0.00003 -0.00009 0.00007 0.00015 0.00002 0.00000 0.00005 -0.00006 0.00000 -0.00001 -0.00007 0.00008 0.00006 -0.00001 0.00000 -0.00006 0.00007 -0.00004 -0.00002 -0.00012 0.00011 0.00000 0.00043 -0.00021 -0.00001 -0.00012 -0.00003 -0.00005 -0.00005 0.00008 -0.00001 -0.00002 -0.00004 0.00004 0.00008 0.00007 -0.00003 -0.00009 0.00008 -0.00012 0.00066 0.00044 0.00066 0.00042 0.00023 0.00038 -0.00027 -0.00038 -0.00071 -0.00006 -0.00031 -0.00012 0.00000 0.00020 0.00010 0.00016 0.00014 -0.00050 -0.00038 -0.00034 0.00087 0.00088 0.00107 0.00050 0.00059 0.00049 0.00075 0.00083 0.00073 0.00020 0.00012 0.00001 -0.00007 -0.00116 -0.00107 -0.00118 -0.00116 -0.00108 -0.00118 -0.00109 -0.00100 -0.00111 0.00001 0.00001 0.00005 0.00004 0.00004 0.00008 -0.00001 -0.00001 0.00003 -0.00035 -0.00044 -0.00039 -0.00041 -0.00051 -0.00045 -0.00042 -0.00051 -0.00045 0.00059 0.00079 0.00058 0.00078 0.00071 0.00091 -0.00226 -0.00209 -0.00227 -0.00218 -0.00201 -0.00219 0.00049 0.00049 0.00050 0.00047 0.00047 0.00048 0.00042 0.00041 0.00043 0.00020 0.00020 0.00029 0.00013 0.00013 0.00022 0.00012 0.00012 0.00021 -0.00058 -0.00059 -0.00071 -0.00063 -0.00064 -0.00076 -0.00081 -0.00082 -0.00094 4.33153 3.60172 3.89375 3.29317 3.28899 2.63477 2.83511 2.36562 2.39968 2.82341 2.83370 2.77682 2.61495 1.94152 2.98137 2.91853 2.92000 2.09597 2.88775 2.09054 2.08862 2.08607 2.08915 2.09056 2.08793 2.08818 2.89572 2.07769 2.08467 2.89281 2.08731 2.08301 2.08279 2.08432 2.09000 2.88321 2.08965 2.09002 2.88287 2.08903 2.09329 2.08521 2.08570 2.08964 2.08551 2.08407 2.08997 1.72385 2.03386 1.75291 1.80791 2.06564 2.05930 1.68636 2.03252 2.08041 2.05193 2.10644 2.06130 2.07143 1.92612 1.96164 1.83648 1.94008 1.89555 1.89988 1.97722 1.97247 1.87228 1.89951 1.86587 1.87023 1.93476 1.94890 1.92093 1.87791 1.88342 1.89601 1.93084 1.95944 1.92044 1.88694 1.88003 1.88368 2.15407 1.96579 2.16122 2.15818 2.12917 1.99451 2.00732 1.87141 1.78493 1.97439 1.89070 1.92563 1.94450 1.88821 1.80018 1.94395 1.96041 1.92044 1.93263 1.93850 1.91068 1.89273 1.88971 1.89859 1.85079 1.90128 1.89784 1.96004 1.95253 1.89950 1.85813 1.88510 1.90226 1.96547 1.93834 1.91219 1.93567 1.93354 1.91128 1.90050 1.88840 1.89339 1.93904 1.92919 1.90946 1.90522 1.88888 1.89097 -2.74905 -0.49456 1.24212 -1.19454 1.01767 3.04369 -2.53705 -0.30325 1.91042 1.16655 -1.11033 2.95468 0.05830 3.13251 1.38272 -0.75969 -2.79387 3.04355 0.93046 -1.13731 -2.78773 1.38054 -0.69570 -1.75904 2.35333 0.29583 1.70098 -0.46984 -2.52734 0.01308 3.10026 2.83444 -0.36157 1.10237 -2.97088 -0.95624 -1.07408 1.13586 -3.13268 -3.13912 -0.92918 1.08546 -1.14990 0.94379 3.05100 1.03882 3.13251 -1.04347 3.12855 -1.06094 1.04627 1.07482 -1.03480 -3.13305 -1.09392 3.07965 0.98140 3.10210 0.99249 -1.10576 0.44251 -2.76679 -1.77016 1.30373 2.50121 -0.70809 -1.27762 2.84698 0.70641 1.91737 -0.24121 -2.38178 -1.21013 0.89393 2.99083 0.89997 3.00403 -1.18226 3.06325 -1.11586 0.98103 -1.06390 1.04869 3.13641 1.01084 3.12344 -1.07203 -3.13036 -1.01776 1.06995 -0.99159 1.12630 -3.07599 1.07112 -3.09417 -1.01328 -3.06008 -0.94219 1.13870 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000163 0.000030 0.006897 0.002086 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.794028e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 3 3 4 4 5 6 7 8 9 9 9 10 10 10 10 11 11 12 12 12 13 13 13 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 3 16 3 7 8 14 17 14 15 19 20 11 15 31 11 12 13 23 14 24 25 26 27 28 29 30 16 32 33 18 34 35 36 37 38 21 39 40 22 41 42 43 44 45 46 47 48 2.292 1.9058 2.0604 1.7426 1.7404 1.3943 1.5003 1.2518 1.2698 1.4941 1.4995 1.4695 1.3838 1.0274 1.5777 1.5444 1.5452 1.1091 1.5281 1.1063 1.1052 1.1039 1.1055 1.1063 1.1049 1.105 1.5324 1.0995 1.1032 1.5308 1.1046 1.1023 1.1022 1.103 1.106 1.5257 1.1058 1.106 1.5255 1.1055 1.1078 1.1034 1.1037 1.1058 1.1036 1.1028 1.106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 3 1 1 1 2 2 7 14 3 3 11 11 15 11 11 11 12 12 13 9 9 9 10 10 14 10 10 10 25 25 26 10 10 10 28 28 29 4 4 5 6 6 9 1 1 1 15 15 32 4 4 4 18 18 34 17 17 17 36 36 37 7 7 7 21 21 39 8 8 8 22 22 41 19 19 19 43 43 44 20 20 20 46 46 47 1 3 3 3 3 3 3 4 7 8 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 16 2 7 8 7 8 8 17 19 20 15 31 31 12 13 23 13 23 23 10 14 24 14 24 24 25 26 27 26 27 27 28 29 30 29 30 30 5 11 11 9 16 16 15 32 33 32 33 33 18 34 35 34 35 35 36 37 38 37 38 38 21 39 40 39 40 40 22 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 98.7451 116.5268 100.4445 103.5615 118.3587 118.0075 96.6117 116.4498 119.2095 117.5803 120.6978 118.0931 118.6911 110.3548 112.3933 105.2246 111.1603 108.6046 108.8579 113.2855 113.0052 107.2724 108.8435 106.9082 107.1566 110.8551 111.6581 110.0615 107.5979 107.9124 108.6344 110.6295 112.2656 110.0316 108.1105 107.7203 107.9314 123.4183 112.6277 123.8327 123.6533 121.9896 114.2814 115.0135 107.226 102.2704 113.1293 108.3254 110.3214 111.4106 108.1861 103.1397 111.3834 112.3236 110.0333 110.7359 111.0632 109.4706 108.4461 108.2723 108.7842 106.038 108.9376 108.7395 112.3089 111.8653 108.8332 106.4386 108.0204 108.9916 112.6201 111.0603 109.5633 110.9087 110.7787 109.5087 108.892 108.2002 108.4809 111.0944 110.5303 109.4057 109.1663 108.2201 108.3516 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D94 D95 D96 D97 D98 16 16 16 3 3 3 1 2 8 1 2 7 17 17 14 14 14 3 3 3 3 3 3 15 15 15 31 31 31 11 11 31 31 12 12 12 13 13 13 23 23 23 11 11 11 13 13 13 23 23 23 11 11 11 12 12 12 23 23 23 9 9 10 10 24 24 6 6 6 9 9 9 4 4 4 34 34 34 35 35 35 7 7 7 39 39 39 40 40 40 8 8 8 41 41 41 42 42 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 7 7 7 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 3 3 3 16 16 16 7 7 7 8 8 8 14 14 17 17 17 19 19 19 20 20 20 11 11 11 11 11 11 15 15 15 15 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 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 2 7 8 15 32 33 19 19 19 20 20 20 5 11 18 34 35 21 39 40 22 41 42 10 14 24 10 14 24 6 16 6 16 9 14 24 9 14 24 9 14 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 4 5 4 5 4 5 1 32 33 1 32 33 36 37 38 36 37 38 36 37 38 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 -157.5468 -28.361 71.1305 -68.4665 58.2951 174.3689 -145.3464 -17.3528 109.5002 66.8416 -63.5994 169.2976 3.3401 179.4681 79.2179 -43.5364 -160.0853 174.4109 53.3327 -65.1434 -159.7749 79.0484 -39.9217 -100.8143 134.802 16.9219 97.4161 -26.9676 -144.8477 0.7377 177.625 162.4005 -20.7123 63.2271 -170.1577 -54.7211 -61.4734 65.1418 -179.4216 -179.796 -53.1808 62.2558 -65.8852 54.0744 174.8065 59.5174 179.4771 -59.7909 179.2533 -60.787 59.945 61.6024 -59.2644 -179.4884 -62.6535 176.4797 56.2557 177.7614 56.8946 -63.3294 25.3201 -158.5706 -101.4559 74.6534 143.2681 -40.6226 -73.0728 163.2402 40.6049 109.9822 -13.7049 -136.3401 -69.3639 51.1905 171.3329 51.5372 172.0917 -67.766 175.4877 -63.9579 56.1845 -60.9686 60.0743 179.6862 57.9097 178.9527 -61.4355 -179.3635 -58.3205 61.2913 -56.7808 64.5661 -176.2003 61.4066 -177.2465 -58.0129 -175.2835 -53.9366 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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7.133893 7.235537 4.731348 3.791991 5.560031 3.882750 5.856105 7.362113 1.808108 0.000000 6.773546 5.996410 5.053507 2.844853 2.760774 6.186473 4.941369 3.685444 4.862259 5.535441 4.365328 6.857896 5.913050 3.014707 5.748437 6.630533 2.180118 1.102167 5.133823 4.208527 5.766852 3.837788 5.465484 4.576776 7.206381 6.941534 7.686048 6.242470 5.276546 6.874052 4.651429 6.664941 7.657512 2.490264 3.110014 0.000000 5.771216 4.459400 3.736573 2.708021 3.861564 6.072197 3.566743 2.854330 4.542000 5.885796 4.596124 7.124280 6.028040 3.505390 5.356102 5.847234 2.184848 1.102966 3.531013 3.795052 4.402137 4.093175 6.139217 5.007661 7.203919 7.331480 8.028856 6.040430 5.437035 7.078673 4.018967 5.713190 6.939398 3.105319 2.584736 1.789023 0.000000 7.550237 6.051951 5.517502 3.450547 4.120570 7.521354 5.162447 4.598373 5.860165 6.618306 5.581284 8.031897 6.610918 4.183551 6.856816 7.482089 2.166851 1.105979 4.824207 5.370552 5.382460 5.373621 6.634055 6.033603 8.280291 8.296517 8.803224 6.822985 5.789450 7.542093 5.361984 7.282300 8.566597 2.575577 2.513446 1.789508 1.795918 0.000000 4.559894 3.100636 2.969076 4.833109 7.011309 6.690748 2.127783 4.199973 5.134226 7.236438 6.204373 8.012434 6.873659 5.988261 5.529864 4.858589 5.110751 5.151684 1.105787 5.513147 2.198060 6.612645 8.037462 6.887982 7.493809 8.483134 8.883662 6.183187 6.614848 7.845490 4.196832 4.158529 5.772929 6.180395 4.588800 5.994597 4.288475 5.583528 0.000000 5.070593 3.567544 3.059404 3.445052 5.562566 6.390303 2.125391 3.508385 4.574492 6.376897 5.285821 7.421997 6.066683 4.693107 5.299911 5.137593 3.417014 3.401198 1.105988 4.888878 2.192700 5.715360 6.997211 5.992485 7.140695 7.873870 8.290245 5.628725 5.596733 7.086753 3.645447 4.579045 6.196334 4.495912 2.941885 4.320772 2.636833 3.808640 1.798769 0.000000 4.351217 3.555799 3.142725 5.250087 5.621394 5.200437 4.518089 2.120415 5.199430 7.133943 5.557569 7.787425 7.898537 5.283521 5.037072 5.356302 5.569912 4.544871 5.340328 1.105480 6.650788 2.201448 7.478671 5.292551 7.728248 7.522429 8.871348 7.797685 7.777657 8.971968 5.164837 5.829899 6.196271 6.358649 6.155444 4.267449 3.765584 5.229358 5.644917 4.988880 0.000000 3.015639 3.863730 2.846896 5.428916 5.823298 3.829236 4.282606 2.134642 4.446511 6.539691 5.032243 6.859038 7.429341 5.275087 3.846389 4.068666 6.188347 5.541012 5.488228 1.107752 6.653678 2.183728 7.031163 4.641010 6.659863 6.502923 7.961338 7.221536 7.562534 8.454487 4.629064 4.784809 4.722637 6.978067 6.759247 5.282289 4.781880 6.424484 5.791374 5.485016 1.808124 0.000000 5.100052 5.312343 4.304166 4.473428 6.736567 6.310727 2.669729 5.221192 4.420502 6.011488 5.488720 6.664908 5.255824 5.568717 5.041014 4.430305 5.117047 5.849837 2.178767 6.679488 1.103429 7.424424 6.927407 6.404032 6.049109 7.389781 7.330244 4.368795 5.137861 6.037515 3.469987 3.395051 5.174855 5.975396 4.483424 6.670149 5.335264 6.429794 2.541817 3.109245 7.161250 6.907556 0.000000 5.550567 5.589921 4.357603 2.918309 5.209627 5.981603 2.660362 4.673790 3.748602 4.940664 4.418682 5.937774 4.146358 4.141402 4.778345 4.724899 3.429045 4.386746 2.177345 6.164443 1.103715 6.628581 5.685634 5.422510 5.600807 6.675718 6.595735 3.541945 3.740894 5.014627 2.771265 3.890428 5.633762 4.213360 2.781622 5.215403 4.123776 4.968380 3.111942 2.535937 6.647107 6.641984 1.795661 0.000000 6.321258 5.543692 4.927776 4.459713 6.775661 7.480095 3.386380 5.637831 5.381796 6.732268 6.160431 7.687615 5.871875 5.784695 6.238518 5.867535 4.554139 5.234355 2.162742 7.117676 1.105793 7.834644 7.466559 7.119819 7.268293 8.425315 8.327506 5.213823 5.413404 6.657548 4.362757 4.935520 6.743206 5.384641 3.651118 6.227995 4.830897 5.530808 2.543894 2.536520 7.394298 7.571047 1.789564 1.792965 0.000000 5.388715 5.565941 4.380024 4.006061 3.417365 4.485537 5.014758 2.648489 4.316993 5.431612 3.976479 6.249673 6.401625 3.488349 4.537429 5.533943 4.376105 3.600393 5.895479 2.181026 6.796647 1.103621 5.470317 3.538382 6.529463 5.921075 7.240451 6.637329 6.237068 7.387119 4.567164 6.028025 6.378768 4.805862 5.303443 2.839736 3.428277 4.465786 6.609133 5.447101 2.570648 3.104246 7.397452 6.372895 7.583568 0.000000 4.400199 5.759308 4.198711 4.356352 3.870823 2.879175 4.866950 2.705330 3.499672 4.764118 3.352204 5.173943 5.946545 3.615730 3.266557 4.366104 5.239482 4.869765 6.089363 2.173318 6.877569 1.102835 4.980594 2.621578 5.340333 4.678442 6.216311 6.076154 6.098764 6.881327 4.063763 5.096846 5.016850 5.704791 6.087553 4.286045 4.580431 5.881076 6.778105 5.962189 3.110770 2.493156 7.229030 6.460812 7.830701 1.798167 0.000000 5.339285 5.913903 4.890289 5.592077 4.955864 4.524119 5.940876 3.394125 5.196141 6.457163 5.038438 6.923168 7.615864 4.975519 4.934019 5.809752 6.122240 5.326067 7.016754 2.161319 8.038069 1.105956 6.542729 4.323062 7.125127 6.360715 7.938383 7.779421 7.644202 8.562461 5.612502 6.548637 6.451295 6.578810 7.004242 4.594200 4.992403 6.147904 7.570480 6.714947 2.524946 2.550323 8.492607 7.730147 8.902611 1.790077 1.790926 0.000000 0.2739867 0.1758726 0.1548109 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= 279 279 279 282 282 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 19306 NPrTT= 93202 LenC2= 17002 LenP2D= 50385. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 2.41D-03 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 280 281 281 281 281 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -2077.12805966800 -2076.53487164542 0.593188022587 -2077.35035703733 -0.815485391916 -2077.51242697331 -0.162069935980 -2077.70752801979 -0.195101046480 -2077.76484180282 -0.057313783023 -2077.77004514130 -0.005203338486 -2077.77196451664 -0.001919375333 -2077.77216787773 -0.000203361094 -2077.77218008323 -0.000012205502 -2077.77240469521 -0.000224611984 -2077.77240161684 0.000003078377 -2077.77240698163 -0.000005364790 -2077.77240761676 -0.000000635133 -2077.77240786955 -0.000000252794 -2077.77240789636 -0.000000026808 -2077.77240789701 -0.000000000645 -2077.77240789722 -0.000000000212 -2077.77240789721 0.000000000013 -2077.77240790 19 2.071809992913e+03 -1.026020300423e+04 3.431250902365e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285046 IEndB= 285046 NGot= 939524096 MDV= 939343603 LenX= 939343603 LenY= 939255546 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. 8.30531814e-01 1.47638588e+00 1.75876135e+00 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 16 16 15 8 8 8 8 8 7 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 1 1 1 1 -0.018372637 -0.059889827 0.003342525 -0.070744497 0.003278317 -0.040549657 0.018566997 -0.008654078 0.014982079 -0.001388957 -0.004772822 0.018913940 0.007262228 0.017654039 -0.066034007 0.009564816 -0.036498306 -0.057788701 0.004718816 0.017471073 0.027298657 0.024685016 0.016719064 -0.008650236 0.003456890 -0.006061306 -0.005172452 0.005482933 0.002224387 -0.007242382 -0.000120013 -0.004420090 -0.013660322 0.003158112 -0.004711757 -0.001575210 0.001228594 0.008589748 0.004224977 0.001384793 -0.027164877 0.044957114 0.013931910 0.041628743 0.054349712 0.011348948 0.001247086 0.023172207 0.005179463 0.010114498 0.004107120 -0.010591312 -0.005376210 -0.003500422 -0.000536642 0.004452063 0.013942381 0.019711234 -0.000415244 -0.007703463 0.002474868 0.006404252 0.006517378 0.006662616 0.007235154 -0.007087362 -0.005168848 -0.003433881 0.003579636 -0.003948432 0.009829070 0.016733325 -0.004867233 -0.001511806 0.003603386 0.000315171 -0.001871737 -0.005590521 0.005535958 0.000863936 0.003126690 -0.003445874 -0.005508770 0.003983191 0.000119982 0.001865389 0.000257506 0.005993914 -0.000766987 0.001398558 -0.004258452 0.000199943 0.001567150 -0.000358169 -0.000689780 -0.007188006 -0.002209415 0.002164832 -0.006045916 -0.001128208 0.000527751 0.001121982 -0.002855193 0.005545808 -0.003244691 0.002260541 0.002825502 0.001509543 0.006177704 0.003137902 -0.004708539 -0.001481040 0.007752511 -0.001070638 -0.000229106 0.004680966 -0.001855407 -0.001250442 -0.000701528 -0.000677265 -0.002465026 -0.000173393 0.002662283 -0.005926773 0.001153827 -0.006871660 -0.002122479 -0.003526366 0.002082312 -0.006365273 -0.001794829 0.003744995 -0.003840686 0.005003374 0.001585634 -0.006109009 0.000601436 -0.000235931 -0.000524223 -0.002815268 -0.001007789 0.001086435 -0.002411809 -0.005303702 0.070744497 0.015469053 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2077.83235742118 -2077.83236892159 -0.000011500403 -2077.83236848274 0.000000438846 -2077.83236902933 -0.000000546585 -2077.83236905790 -0.000000028568 -2077.83236906425 -0.000000006350 -2077.83236906508 -0.000000000836 -2077.83236906521 -0.000000000125 -2077.83236906517 0.000000000031 -2077.83236907 9 2.070006485533e+03 -1.016779561071e+04 3.386199934686e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285046 IEndB= 285046 NGot= 939524096 MDV= 939343603 LenX= 939343603 LenY= 939255546 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. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.113575 -88.075019 -76.502649 -18.816239 -18.813696 -18.803282 -18.767793 -18.736886 -14.028350 -10.036193 -10.008135 -9.974585 -9.967613 -9.960917 -9.955470 -9.949663 -9.916413 -9.910282 -9.898029 -9.891251 -9.887707 -9.880794 -7.713426 -7.675561 -6.473087 -5.737007 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13.862103 13.792253 13.747913 25.384585 29.516168 29.697115 57.408437 57.407343 57.404197 57.404334 57.404858 57.407554 57.385367 57.381893 57.381547 57.383815 57.396428 57.398670 57.373817 80.072693 105.851315 105.848888 105.847452 105.838724 105.842535 431.435549 494.971075 495.180569 2.070006485533D+03 PT47250.500S Fri Nov 3 15:32:01 2017 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 42 43 44 45 46 47 48 S S P O O O O O N 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 H H H H 0.160591 -0.161574 0.445558 -0.277687 -0.212114 -0.230448 -0.477914 -0.468608 -0.408704 -0.042434 -0.177103 -0.717451 -0.759690 0.237305 0.346323 -0.826543 -0.280534 -0.675698 -0.214232 -0.232157 -0.665807 -0.689856 0.216215 0.280325 0.223857 0.227749 0.219426 0.211162 0.261608 0.225333 0.327182 0.297709 0.299040 0.237751 0.218373 0.305909 0.210553 0.213439 0.241315 0.228003 0.227467 0.273435 0.234006 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1.17422 0.81436 0.72615 0.68862 0.91088 0.92958 0.87872 0.18845 0.22619 0.13950 1.17422 0.81435 0.72620 0.69478 0.87019 0.93813 0.91253 0.12208 0.22196 0.18562 0.51415 0.25355 0.50348 0.21081 0.51032 0.27389 0.50977 0.25379 0.51070 0.27659 0.50944 0.27684 0.51255 0.25992 0.51032 0.27166 0.47726 0.13874 0.50638 0.19841 0.50120 0.19906 0.51079 0.24810 0.51689 0.27397 0.50831 0.24144 0.50705 0.25069 0.50700 0.27722 0.51174 0.24528 0.51535 0.26468 0.51422 0.25501 0.51137 0.25845 0.50830 0.25925 0.50807 0.24969 0.50599 0.27412 0.50837 0.26167 0.50752 0.23382 0.50606 0.27928 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 42 43 44 45 46 47 48 S S P O O O O O N 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 H H H H 0.076831 -0.220006 0.577946 -0.290853 -0.235544 -0.275392 -0.514630 -0.455272 -0.407028 -0.049716 -0.152299 -0.701652 -0.717068 0.228128 0.324076 -0.815498 -0.257431 -0.666970 -0.198587 -0.213812 -0.676666 -0.660061 0.232302 0.285711 0.215788 0.236442 0.212717 0.213720 0.227534 0.218029 0.383999 0.295208 0.299732 0.241112 0.209139 0.250253 0.242264 0.215780 0.242987 0.219971 0.230772 0.230186 0.232452 0.242237 0.219886 0.229959 0.258662 0.214663 0.00000 1.13562629e-01 1.29519420e+00 1.41277662e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2886 3.2921 3.5909 4.8801 -174.0804 -156.3817 -145.7046 -6.1535 3.2162 0.8414 -15.3581 2.3405 13.0176 -6.1535 3.2162 0.8414 325.6290 128.3707 -28.8961 55.5071 32.6265 24.3858 43.1232 23.7304 31.0062 -6.1137 -6259.0519 -3027.1941 -2088.0774 -312.8575 -206.6770 -198.7992 -114.5396 -207.2949 -23.5653 -1588.3732 -1321.7477 -897.5657 37.3422 -44.3770 -92.1556 0 -2077.8323691 5.327E-9 1.85E-5 -11.4184075,1.7401176,9.6782898,-4.5749398,2.3911923,0.6255568 C01 [X(C13H26N1O5P1S2)] 0.1135626 1.2951942 1.4127766 @ -0.000011805 -0.000010870 -0.000013632 -0.000025252 0.000027582 0.000000231 0.000019077 -0.000016528 -0.000060091 0.000010784 0.000020682 0.000008427 0.000012491 -0.000002297 -0.000014325 0.000015474 -0.000002962 -0.000011518 0.000036613 0.000016528 0.000063178 -0.000048540 0.000044640 0.000031650 0.000023775 0.000049901 -0.000002771 -0.000015153 0.000002513 -0.000017760 -0.000015385 -0.000015759 -0.000000765 -0.000009635 -0.000005862 -0.000015863 -0.000005555 -0.000015116 -0.000012207 0.000010084 -0.000009491 0.000035535 -0.000041778 -0.000030632 -0.000011862 0.000009062 -0.000025450 0.000051028 -0.000009113 -0.000018439 0.000001356 0.000013418 0.000013242 0.000008337 0.000013873 0.000000464 -0.000035858 0.000012029 -0.000044839 0.000034080 0.000004201 0.000029395 0.000000865 0.000003400 0.000037017 -0.000061969 -0.000004599 -0.000002865 0.000002992 -0.000002888 -0.000012917 -0.000008536 -0.000011510 -0.000009979 0.000001939 0.000003153 -0.000011408 0.000010008 0.000001277 -0.000012897 -0.000002328 0.000005020 -0.000006695 0.000001942 0.000008280 0.000018210 -0.000000426 -0.000002093 -0.000000607 0.000005870 -0.000013382 -0.000014688 0.000007208 -0.000001280 0.000004293 -0.000017895 0.000009870 0.000005211 0.000006669 0.000004569 -0.000000289 -0.000002131 -0.000001047 -0.000001840 -0.000005557 0.000007607 -0.000005878 0.000003497 -0.000009765 0.000000649 0.000005792 -0.000005672 -0.000006086 -0.000006421 -0.000000313 0.000007556 0.000009107 0.000003326 0.000012386 -0.000011778 -0.000001227 0.000013143 0.000015402 -0.000012763 0.000034997 -0.000009572 0.000002502 -0.000004210 0.000009012 0.000000603 -0.000004467 0.000003505 0.000006933 -0.000003767 0.000002371 -0.000006069 -0.000009312 0.000008228 0.000003750 -0.000005089 -0.000010090 0.000013652 -0.000027168 0.000005123 345.2465609999998 AuxInfo=1/0/N:18,12,13,17,16,10,15,11,14,9,6,5,4,1;21,22,19,20,7,8,3,2/E:(2,3);(1,2)(3,4)(5,6)/CRV:7.3,9.3,11.1,12.1,14.1;8.1/rA:48S1S1POO1O1OONCCCCC3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;;s3;s3;;;s9s10;s10;s10;s4s5s11;s6s9;s1s15;s4;s17;s7;s8;s19;s20;s10;s11;s12;s12;s12;s13;s13;s13;s9;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000198544 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C13H26NO5PS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 345.2465609999998 0 1 AuxInfo=1/0/N:18,12,13,17,16,10,15,11,14,9,6,5,4,1;21,22,19,20,7,8,3,2/E:(2,3);(1,2)(3,4)(5,6)/CRV:7.3,9.3,11.1,12.1,14.1;8.1/rA:48S1S1POO1O1OONCCCCC3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;;s3;s3;;;s9s10;s10;s10;s4s5s11;s6s9;s1s15;s4;s17;s7;s8;s19;s20;s10;s11;s12;s12;s12;s13;s13;s13;s9;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10676.inp" -scrdir="/scratch/" chk=000198544-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 000198544 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 32 32 31 16 16 16 16 16 14 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 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 2 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 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 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| 0.001021 0.000163 0.077595 0.024666 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -9.030755e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2633.7568838721 296 668 296 99 99 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 48 48 48 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 0 0 0 0 0 0 0 345.2465609999998 AuxInfo=1/0/N:18,12,13,17,16,10,15,11,14,9,6,5,4,1;21,22,19,20,7,8,3,2/E:(2,3);(1,2)(3,4)(5,6)/CRV:7.3,9.3,11.1,12.1,14.1;8.1/rA:48S1S1POO1O1OONCCCCC3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;;s3;s3;;;s9s10;s10;s10;s4s5s11;s6s9;s1s15;s4;s17;s7;s8;s19;s20;s10;s11;s12;s12;s12;s13;s13;s13;s9;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.703628 0.000000 2.292005 2.060413 0.000000 5.615274 5.923557 4.349775 0.000000 6.815403 7.459493 5.851303 2.331001 0.000000 3.482163 6.425783 4.467388 4.770933 4.912113 0.000000 3.120554 3.269955 1.742557 3.395936 5.377027 4.594318 0.000000 3.186391 3.262238 1.740413 3.502586 4.450295 3.876299 2.600755 0.000000 3.809849 5.796205 3.758765 2.702277 3.655941 2.339829 3.073348 3.248741 0.000000 6.276351 8.215505 6.225099 3.357827 3.157096 3.720671 5.365797 5.403369 2.545824 0.000000 5.093028 6.800113 4.831897 2.432831 2.456096 2.845182 4.220921 3.855595 1.469456 1.577660 0.000000 6.291227 8.836748 6.781431 4.721794 4.506165 3.371707 6.058369 6.111793 3.069972 1.544388 2.563035 0.000000 6.769757 8.421636 6.524324 3.327466 3.836057 4.822675 5.298170 5.979863 3.093266 1.545191 2.595002 2.548648 0.000000 5.800925 6.649412 4.910770 1.394269 1.251821 4.126476 4.262561 3.726710 2.499934 2.526175 1.528137 3.888250 3.077421 0.000000 2.906920 5.666472 3.629601 3.974771 4.690733 1.269833 3.441269 3.316081 1.383768 3.464153 2.479968 3.422160 4.222162 3.666486 0.000000 1.905832 5.062534 3.195897 4.796769 5.982014 2.454067 3.033192 3.645361 2.450921 4.712268 3.835984 4.583767 5.127869 4.858249 1.532397 0.000000 6.707534 6.225877 5.052215 1.500284 2.768942 6.160112 4.193782 4.181154 4.180981 4.638161 3.822024 6.094665 4.464083 2.461354 5.399122 6.136929 0.000000 6.617519 5.560734 4.718049 2.504201 3.257095 6.418052 4.362907 3.666594 4.791390 5.647700 4.522333 7.013838 5.758684 3.179132 5.771744 6.463394 1.530813 0.000000 4.466908 3.518428 2.794623 3.745136 5.963934 6.031053 1.494096 3.651680 4.255276 6.224197 5.216864 7.098117 5.853373 4.932027 4.852910 4.438275 4.086340 4.291609 0.000000 3.638010 3.807961 2.773817 4.680857 5.018286 4.096216 4.028489 1.499487 4.234763 6.190510 4.624646 6.746455 7.030289 4.570118 3.982745 4.422125 5.273660 4.508867 5.087657 0.000000 5.318239 5.005598 4.068608 3.773831 6.099000 6.388794 2.412414 4.768596 4.335692 5.871122 5.224386 6.749470 5.148592 5.013747 5.141293 4.774290 4.186891 4.877006 1.525726 6.261127 0.000000 4.656413 5.277586 4.030786 4.532045 4.146937 3.862721 4.915745 2.422839 4.185406 5.584333 4.093704 6.158558 6.645629 4.000414 4.063521 4.966682 5.143619 4.461378 5.993984 1.525471 6.960114 0.000000 7.151502 8.908252 6.966408 3.703289 2.801765 4.410215 6.194030 5.933132 3.443533 1.109147 2.153660 2.169869 2.173874 2.638780 4.343742 5.695788 4.753515 5.725814 6.987813 6.586121 6.673538 5.759459 0.000000 5.123990 7.027815 5.078132 3.266560 2.653283 2.382628 4.827057 3.901345 2.085294 2.174404 1.106261 2.717269 3.517957 2.134565 2.529512 4.042669 4.530102 4.958824 5.961099 4.309221 6.154450 3.519412 2.451538 0.000000 5.632313 8.393900 6.346238 4.881549 5.129556 3.072796 5.582602 5.948316 2.800968 2.195911 2.861739 1.105236 2.803832 4.291758 2.931464 3.815443 6.336325 7.244129 6.665886 6.669735 6.290572 6.316219 3.097561 3.136246 0.000000 6.248524 8.929443 6.882595 5.161368 4.599055 2.959210 6.429356 6.067250 3.370507 2.205036 2.777143 1.103914 3.519079 4.137534 3.414888 4.708170 6.519640 7.247184 7.596777 6.459859 7.441415 5.729723 2.533966 2.469045 1.782672 0.000000 7.322633 9.883207 7.832883 5.506609 5.187605 4.423059 7.007429 7.187280 4.099419 2.186016 3.526797 1.105523 2.793982 4.692184 4.490502 5.555880 6.798145 7.831702 7.957051 7.838300 7.453520 7.201115 2.505361 3.715397 1.787547 1.794634 0.000000 6.144615 7.898240 6.019569 3.462026 4.502867 4.634893 4.678937 5.763498 2.793874 2.194536 2.862592 2.826407 1.106275 3.514554 3.832095 4.447082 4.695684 5.953653 5.236328 6.921313 4.436481 6.764793 3.099244 3.844405 2.630261 3.835493 3.187626 0.000000 7.122750 8.282408 6.512249 2.767761 3.414037 5.447884 5.220593 5.901007 3.466152 2.214062 2.868307 3.523711 1.104862 2.761325 4.764009 5.652014 3.635084 5.040903 5.547912 7.018915 4.823384 6.646513 2.523493 3.862693 3.839140 4.387464 3.798428 1.790100 0.000000 7.713970 9.498017 7.594725 4.371160 4.643046 5.597261 6.338145 7.070776 4.099506 2.185952 3.550827 2.765369 1.105006 4.057794 5.107260 5.983087 5.393141 6.742010 6.845754 8.085123 6.010605 7.632016 2.531734 4.343344 3.105824 3.791607 2.553021 1.785787 1.787043 0.000000 3.767714 5.239515 3.293221 2.295032 3.893744 3.225746 2.233563 3.070261 1.027353 3.146581 2.153267 3.869066 3.246569 2.651862 2.082131 2.587296 3.689395 4.355383 3.278023 4.329634 3.315673 4.538615 4.036955 2.951122 3.527736 4.318910 4.811025 2.768625 3.391848 4.304084 0.000000 2.466203 5.001716 3.223368 4.563340 6.105526 3.349843 2.526845 3.934069 2.559868 4.766619 4.021513 4.801301 4.841250 4.894351 2.209242 1.099486 5.849057 6.325462 3.742786 4.986944 3.861233 5.613760 5.811552 4.498001 3.977443 5.159286 5.692508 4.002969 5.288181 5.689974 2.310818 0.000000 2.396419 5.904706 4.165115 5.780386 6.811754 2.656415 4.080185 4.645555 3.254689 5.178862 4.526240 4.717021 5.639377 5.722317 2.151336 1.103168 7.167503 7.535386 5.435324 5.239974 5.666889 5.715040 6.174807 4.620646 3.826641 4.769332 5.597865 4.931535 6.314333 6.361632 3.543317 1.807846 0.000000 7.624758 7.302882 6.083984 2.122571 2.506824 6.662503 5.223740 5.079121 4.747011 4.616382 4.071666 6.145004 4.430487 2.615648 6.019108 6.915612 1.104556 2.190076 5.143582 6.041207 5.081332 5.669788 4.492407 4.735473 6.553665 6.573932 6.721812 4.894163 3.492814 5.218146 4.408422 6.664772 7.895658 0.000000 6.903565 6.192950 5.171217 2.053721 3.780209 6.729359 4.063793 4.653720 4.576888 5.156202 4.467069 6.579109 4.673860 3.294863 5.813077 6.327291 1.102288 2.200067 3.599625 5.902884 3.482270 5.990766 5.402140 5.308689 6.694524 7.133893 7.235538 4.731349 3.791990 5.560030 3.882750 5.856105 7.362113 1.808109 0.000000 6.773546 5.996410 5.053508 2.844854 2.760774 6.186474 4.941370 3.685444 4.862259 5.535441 4.365329 6.857896 5.913051 3.014707 5.748438 6.630534 2.180119 1.102168 5.133823 4.208527 5.766852 3.837788 5.465485 4.576776 7.206381 6.941534 7.686049 6.242470 5.276547 6.874053 4.651430 6.664941 7.657512 2.490264 3.110014 0.000000 5.771215 4.459399 3.736573 2.708021 3.861564 6.072197 3.566744 2.854331 4.542000 5.885796 4.596124 7.124280 6.028041 3.505391 5.356103 5.847234 2.184849 1.102966 3.531013 3.795052 4.402137 4.093175 6.139217 5.007662 7.203919 7.331480 8.028857 6.040430 5.437036 7.078673 4.018967 5.713190 6.939398 3.105319 2.584737 1.789023 0.000000 7.550236 6.051950 5.517502 3.450547 4.120570 7.521354 5.162447 4.598373 5.860164 6.618306 5.581284 8.031896 6.610918 4.183551 6.856816 7.482089 2.166851 1.105979 4.824206 5.370553 5.382460 5.373621 6.634055 6.033603 8.280290 8.296517 8.803224 6.822985 5.789450 7.542092 5.361984 7.282299 8.566597 2.575576 2.513446 1.789508 1.795918 0.000000 4.559894 3.100636 2.969076 4.833108 7.011309 6.690749 2.127783 4.199973 5.134225 7.236438 6.204372 8.012433 6.873659 5.988261 5.529864 4.858589 5.110751 5.151684 1.105787 5.513147 2.198060 6.612645 8.037462 6.887982 7.493808 8.483133 8.883662 6.183187 6.614847 7.845489 4.196832 4.158528 5.772929 6.180395 4.588799 5.994597 4.288475 5.583527 0.000000 5.070592 3.567543 3.059404 3.445052 5.562566 6.390303 2.125391 3.508386 4.574492 6.376897 5.285822 7.421997 6.066683 4.693107 5.299911 5.137593 3.417015 3.401198 1.105987 4.888878 2.192700 5.715360 6.997211 5.992485 7.140695 7.873870 8.290246 5.628725 5.596732 7.086752 3.645447 4.579045 6.196334 4.495912 2.941885 4.320773 2.636834 3.808640 1.798768 0.000000 4.351217 3.555799 3.142725 5.250088 5.621394 5.200437 4.518089 2.120416 5.199431 7.133944 5.557570 7.787425 7.898538 5.283522 5.037072 5.356302 5.569912 4.544872 5.340328 1.105481 6.650789 2.201448 7.478672 5.292551 7.728249 7.522429 8.871349 7.797686 7.777658 8.971969 5.164838 5.829899 6.196271 6.358650 6.155445 4.267450 3.765584 5.229358 5.644917 4.988881 0.000000 3.015638 3.863730 2.846896 5.428917 5.823298 3.829235 4.282606 2.134641 4.446511 6.539691 5.032243 6.859038 7.429341 5.275087 3.846389 4.068665 6.188348 5.541012 5.488228 1.107752 6.653678 2.183728 7.031164 4.641011 6.659862 6.502923 7.961339 7.221536 7.562534 8.454487 4.629064 4.784809 4.722637 6.978068 6.759247 5.282289 4.781880 6.424485 5.791374 5.485017 1.808124 0.000000 5.100051 5.312342 4.304166 4.473427 6.736567 6.310728 2.669729 5.221192 4.420501 6.011488 5.488721 6.664908 5.255824 5.568717 5.041014 4.430306 5.117047 5.849836 2.178767 6.679487 1.103428 7.424423 6.927407 6.404032 6.049109 7.389780 7.330245 4.368795 5.137861 6.037514 3.469987 3.395051 5.174855 5.975397 4.483424 6.670149 5.335264 6.429794 2.541817 3.109244 7.161250 6.907556 0.000000 5.550567 5.589920 4.357603 2.918308 5.209626 5.981603 2.660363 4.673790 3.748601 4.940664 4.418682 5.937773 4.146358 4.141401 4.778345 4.724899 3.429044 4.386745 2.177345 6.164442 1.103715 6.628580 5.685633 5.422510 5.600807 6.675717 6.595735 3.541945 3.740893 5.014626 2.771265 3.890428 5.633762 4.213360 2.781621 5.215403 4.123776 4.968379 3.111942 2.535937 6.647107 6.641984 1.795661 0.000000 6.321258 5.543691 4.927776 4.459713 6.775662 7.480096 3.386381 5.637832 5.381796 6.732269 6.160432 7.687614 5.871876 5.784696 6.238519 5.867536 4.554139 5.234355 2.162742 7.117677 1.105794 7.834645 7.466559 7.119820 7.268293 8.425314 8.327507 5.213823 5.413404 6.657547 4.362757 4.935520 6.743206 5.384642 3.651119 6.227996 4.830898 5.530808 2.543894 2.536520 7.394299 7.571048 1.789564 1.792965 0.000000 5.388715 5.565940 4.380024 4.006061 3.417364 4.485537 5.014758 2.648489 4.316993 5.431612 3.976479 6.249673 6.401624 3.488349 4.537429 5.533943 4.376105 3.600392 5.895478 2.181026 6.796647 1.103621 5.470317 3.538382 6.529463 5.921075 7.240451 6.637329 6.237068 7.387118 4.567164 6.028025 6.378768 4.805862 5.303443 2.839736 3.428276 4.465786 6.609133 5.447101 2.570649 3.104247 7.397452 6.372895 7.583569 0.000000 4.400199 5.759308 4.198712 4.356352 3.870822 2.879174 4.866950 2.705330 3.499672 4.764118 3.352203 5.173943 5.946545 3.615731 3.266557 4.366104 5.239482 4.869765 6.089363 2.173317 6.877569 1.102835 4.980595 2.621578 5.340332 4.678442 6.216311 6.076154 6.098764 6.881327 4.063763 5.096846 5.016850 5.704791 6.087553 4.286046 4.580431 5.881076 6.778105 5.962189 3.110771 2.493156 7.229030 6.460811 7.830702 1.798167 0.000000 5.339284 5.913902 4.890288 5.592077 4.955863 4.524118 5.940876 3.394124 5.196141 6.457163 5.038437 6.923168 7.615864 4.975519 4.934018 5.809751 6.122240 5.326066 7.016753 2.161318 8.038069 1.105956 6.542729 4.323062 7.125127 6.360715 7.938383 7.779420 7.644202 8.562460 5.612502 6.548636 6.451295 6.578810 7.004242 4.594200 4.992403 6.147904 7.570479 6.714947 2.524946 2.550324 8.492607 7.730146 8.902612 1.790077 1.790926 0.000000 C13H26NO5PS2 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 0 0 0 0 0 0 0 345.2465609999998 AuxInfo=1/0/N:18,12,13,17,16,10,15,11,14,9,6,5,4,1;21,22,19,20,7,8,3,2/E:(2,3);(1,2)(3,4)(5,6)/CRV:7.3,9.3,11.1,12.1,14.1;8.1/rA:48S1S1POO1O1OONCCCCC3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;;s3;s3;;;s9s10;s10;s10;s4s5s11;s6s9;s1s15;s4;s17;s7;s8;s19;s20;s10;s11;s12;s12;s12;s13;s13;s13;s9;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2739867 0.1758726 0.1548109 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= 19306 NPrTT= 93202 LenC2= 17002 LenP2D= 50385. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 2.41D-03 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 279 279 279 280 281 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -2077.15517625219 -2076.40268061786 0.752495634332 -2077.31414046166 -0.911459843805 -2077.63457634768 -0.320435886020 -2077.76783807839 -0.133261730709 -2077.82475788378 -0.056919805387 -2077.82910155443 -0.004343670646 -2077.83192114717 -0.002819592744 -2077.83213594044 -0.000214793266 -2077.83214638597 -0.000010445533 -2077.83218688804 -0.000040502068 -2077.83218548920 0.000001398833 -2077.83218821941 -0.000002730201 -2077.83219022137 -0.000002001965 -2077.83219037674 -0.000000155367 -2077.83219039885 -0.000000022110 -2077.83219040055 -0.000000001706 -2077.83219040077 -0.000000000216 -2077.83219040068 0.000000000091 -2077.83219040079 -0.000000000113 -2077.83219040 20 2.070007293401e+03 -1.016779697975e+04 3.386200612074e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285538 IEndB= 285538 NGot= 939524096 MDV= 939343111 LenX= 939343111 LenY= 939255054 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. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523316 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 147 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.95D-14 1.00D-09 XBig12= 4.20D+02 7.38D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.95D-14 1.00D-09 XBig12= 2.80D+02 3.78D+00. 144 vectors produced by pass 2 Test12= 1.95D-14 1.00D-09 XBig12= 1.34D+00 1.83D-01. 144 vectors produced by pass 3 Test12= 1.95D-14 1.00D-09 XBig12= 6.93D-04 2.88D-03. 83 vectors produced by pass 4 Test12= 1.95D-14 1.00D-09 XBig12= 1.56D-07 4.23D-05. 8 vectors produced by pass 5 Test12= 1.95D-14 1.00D-09 XBig12= 1.22D-11 3.00D-07. 3 vectors produced by pass 6 Test12= 1.95D-14 1.00D-09 XBig12= 2.76D-15 7.82D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 670 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 229.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 255.814 19.356 232.208 2.580 -2.187 200.089 473.203 55.911 454.731 -3.908 -3.195 352.771 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8707.800S Fri Nov 3 16:08:36 2017 -88.11361 -88.07498 -76.50263 -18.81620 -18.81367 -18.80326 -18.76778 -18.73687 -14.02832 -10.03618 -10.00812 -9.97458 -9.96762 -9.96093 -9.95545 -9.94967 -9.91641 -9.91028 -9.89803 -9.89126 -9.88771 -9.88080 -7.71345 -7.67552 -6.47308 -5.73703 -5.73267 -5.72214 -5.70190 -5.68856 -5.68762 -4.68981 -4.68907 -4.68849 -1.01604 -0.97066 -0.94970 -0.93838 -0.93792 -0.85086 -0.74859 -0.73325 -0.71437 -0.70897 -0.69472 -0.67779 -0.65948 -0.61989 -0.61709 -0.59473 -0.58802 -0.56570 -0.54156 -0.52462 -0.51649 -0.51263 -0.48443 -0.47091 -0.44694 -0.44396 -0.43491 -0.43278 -0.42797 -0.42409 -0.41366 -0.41221 -0.39801 -0.39251 -0.38951 -0.38478 -0.37440 -0.37123 -0.35959 -0.35691 -0.35159 -0.35068 -0.34837 -0.34534 -0.34137 -0.33800 -0.33565 -0.32713 -0.32390 -0.31468 -0.31120 -0.30907 -0.30034 -0.29618 -0.29432 -0.29226 -0.27058 -0.26443 -0.25358 -0.24349 -0.23660 -0.22822 -0.21989 -0.21418 -0.20595 -0.11215 -0.06338 -0.05502 -0.04314 -0.03484 -0.00728 0.02324 0.03236 0.05343 0.06723 0.07063 0.07658 0.08133 0.08776 0.09944 0.10144 0.10757 0.10969 0.11284 0.12051 0.12681 0.13015 0.13511 0.13920 0.14015 0.14109 0.14740 0.15276 0.15373 0.16167 0.16571 0.17023 0.17190 0.17347 0.17476 0.17831 0.18249 0.18371 0.18572 0.19423 0.19723 0.20013 0.20613 0.20907 0.21450 0.22591 0.24137 0.24277 0.24782 0.25469 0.25632 0.26037 0.26710 0.26962 0.27654 0.29079 0.29672 0.29998 0.30155 0.30749 0.31471 0.31705 0.32434 0.32955 0.33262 0.34394 0.34852 0.35253 0.36287 0.37843 0.38336 0.38615 0.39905 0.41098 0.41972 0.43005 0.43575 0.43989 0.44787 0.45254 0.46164 0.47006 0.47542 0.48263 0.49051 0.50108 0.51143 0.51643 0.52808 0.54322 0.54844 0.56820 0.57107 0.59516 0.59950 0.60691 0.62005 0.62492 0.63214 0.65818 0.66857 0.68350 0.71702 0.72545 0.74561 0.76566 0.77230 0.77748 0.80567 0.81462 0.82342 0.84364 0.84935 0.85524 0.86925 0.87296 0.87660 0.89540 0.90033 0.91181 0.92013 0.92643 0.94955 0.95889 0.97283 0.98344 0.99375 1.00478 1.01380 1.04542 1.05132 1.05932 1.06191 1.06675 1.07767 1.08372 1.08964 1.10005 1.11228 1.12208 1.12853 1.13476 1.14735 1.15439 1.17449 1.17956 1.18617 1.19692 1.22126 1.23834 1.24936 1.26063 1.28474 1.29258 1.32469 1.33077 1.42294 1.48817 1.54157 1.64437 1.71361 1.76952 1.78795 4.60348 4.64769 4.72422 5.10521 5.12012 5.13036 5.13590 5.17947 5.21703 6.23355 7.27316 7.38194 22.39095 22.41982 22.46280 22.47642 22.48653 22.56112 22.58843 22.60334 22.61241 22.62460 22.64301 22.65316 22.66700 31.50991 41.41792 41.48256 41.51604 41.56020 41.58368 166.59605 191.46182 191.61318 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 42 43 44 45 46 47 48 S S P O O O O O N 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 H H H H 0.076837 -0.220337 0.578540 -0.290908 -0.235571 -0.275390 -0.514705 -0.455248 -0.407190 -0.049769 -0.151787 -0.701712 -0.717062 0.228070 0.323816 -0.815289 -0.257536 -0.666786 -0.198413 -0.214358 -0.676726 -0.659893 0.232293 0.285607 0.215807 0.236477 0.212736 0.213738 0.227473 0.218048 0.383989 0.295219 0.299766 0.241113 0.209145 0.250207 0.242209 0.215753 0.242965 0.219905 0.230845 0.230317 0.232473 0.242241 0.219909 0.229928 0.258608 0.214647 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 20 21 22 S S P O O O O O N C C C C C C C C C C C C C 0.076837 -0.220337 0.578540 -0.290908 -0.235571 -0.275390 -0.514705 -0.455248 -0.023201 0.182524 0.133820 -0.036691 -0.057802 0.228070 0.323816 -0.220304 0.192721 0.041383 0.264457 0.246804 0.017896 0.043290 0.00000 -4.51772838e-01 1.38540977e+00 -1.25106338e+00 2.55814288e+02 1.93555763e+01 2.32208446e+02 2.57963760e+00 -2.18711890e+00 2.00088794e+02 -9.5578 -4.0563 -0.0021 0.0016 0.0016 3.0106 21.1708 23.4169 36.5379 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.7081 23.2616 36.3977 41.8970 46.2679 47.9612 51.4460 55.5808 60.5434 65.0479 79.9349 87.5498 93.9201 103.8895 110.8481 114.8318 132.5380 154.5495 165.3602 189.7790 197.9737 202.5990 216.6271 230.1306 231.6394 236.1934 255.8718 267.0667 283.5463 284.9672 295.7179 299.7908 315.6483 322.0714 339.5950 387.2021 398.8714 435.5127 447.6927 465.2053 537.4802 551.2693 581.6995 608.7790 649.6026 660.6488 684.5213 696.8070 709.8974 747.7986 772.1377 806.9729 812.1763 815.6215 819.3325 854.0698 873.9868 875.8770 891.2022 919.4702 943.5532 951.7609 962.3283 1009.7512 1016.2710 1020.6498 1046.0781 1096.3232 1102.5252 1105.0805 1116.4700 1125.6839 1130.6601 1134.2794 1148.0791 1154.7074 1180.0892 1208.9219 1236.1132 1251.6532 1258.3057 1262.6018 1269.6043 1277.7148 1291.7167 1321.0064 1346.6538 1350.0432 1352.6660 1354.3014 1380.0408 1393.3364 1395.3905 1396.0714 1399.3363 1420.6454 1454.9971 1457.3037 1459.8374 1461.2186 1462.2149 1469.3647 1473.3143 1476.8576 1479.5487 1481.2917 1485.5251 1486.7018 1487.9956 1492.7422 1612.2007 1636.7278 2978.3664 2983.9230 2986.8191 2991.3400 2991.8559 2993.2959 2995.5094 2997.9878 3024.6383 3030.1221 3043.3233 3055.7330 3059.6888 3071.2471 3077.8680 3079.4827 3087.6468 3088.7728 3090.6042 3092.0084 3092.4110 3104.8779 3109.3450 3118.5487 3128.9180 3469.1921 3.8457 4.3336 4.5193 3.7770 3.2545 2.8200 3.5682 2.3789 4.3395 4.7511 3.2200 4.0051 3.4571 4.5539 5.4777 4.3630 4.0261 3.4925 5.1322 1.8764 1.7881 1.2364 4.3317 3.2539 2.8278 1.2585 1.6828 1.2566 3.3542 3.5228 3.2873 3.3261 4.2858 4.7168 3.6518 2.3647 6.1597 3.1921 7.2797 3.5957 6.6232 11.6205 2.6219 5.3229 2.0208 6.3597 3.6476 4.1174 3.6876 5.6654 2.7927 1.0946 1.1264 1.7210 2.5910 4.1850 1.9096 3.6108 3.1005 1.1949 2.4622 2.5751 1.7081 2.3391 3.1011 2.7440 1.9290 2.1347 2.2328 2.1887 2.5931 1.4230 1.4171 1.4296 2.0542 1.7111 2.1649 3.7341 1.2636 1.1437 1.1523 1.3242 1.3421 1.1325 1.4133 1.4786 1.3382 1.2476 1.3086 1.2650 1.2171 1.2217 1.2318 1.2408 1.2135 1.1316 1.0627 1.0684 1.0457 1.0707 1.0452 1.0726 1.0953 1.1787 1.0504 1.2634 1.0678 1.1200 1.0660 1.0774 6.7816 9.2875 1.0354 1.0358 1.0549 1.0840 1.0359 1.0382 1.0369 1.0566 1.0592 1.0836 1.0576 1.1071 1.1079 1.0994 1.0994 1.0992 1.0979 1.0982 1.1027 1.0992 1.0996 1.1027 1.1027 1.1043 1.1069 1.0790 0.0010 0.0014 0.0035 0.0039 0.0041 0.0038 0.0056 0.0043 0.0094 0.0118 0.0121 0.0181 0.0180 0.0290 0.0397 0.0339 0.0417 0.0491 0.0827 0.0398 0.0413 0.0299 0.1198 0.1015 0.0894 0.0414 0.0649 0.0528 0.1589 0.1686 0.1694 0.1761 0.2516 0.2883 0.2481 0.2089 0.5774 0.3567 0.8596 0.4585 1.1273 2.0807 0.5227 1.1623 0.5024 1.6354 1.0070 1.1779 1.0949 1.8666 0.9810 0.4200 0.4378 0.6745 1.0248 1.7986 0.8594 1.6321 1.4509 0.5952 1.2915 1.3743 0.9320 1.4052 1.8871 1.6842 1.2437 1.5117 1.5991 1.5748 1.9044 1.0624 1.0674 1.0837 1.5952 1.3442 1.7763 3.2154 1.1376 1.0556 1.0750 1.2438 1.2746 1.0893 1.3894 1.5202 1.4298 1.3397 1.4107 1.3670 1.3658 1.3974 1.4132 1.4249 1.4001 1.3456 1.3255 1.3369 1.3131 1.3469 1.3167 1.3645 1.4008 1.5147 1.3548 1.6333 1.3883 1.4585 1.3907 1.4145 10.3854 14.6590 5.4117 5.4337 5.5446 5.7148 5.4633 5.4807 5.4819 5.5950 5.7093 5.8620 5.7711 6.0909 6.1109 6.1099 6.1364 6.1415 6.1670 6.1733 6.2059 6.1917 6.1956 6.2632 6.2815 6.3275 6.3848 7.6509 0.7158 0.4319 0.6100 0.9693 2.0287 0.7469 1.0755 1.1347 0.7074 5.9258 0.8837 3.5515 0.5429 1.5390 2.2384 0.5728 2.6054 3.6281 0.9767 4.9538 2.8466 1.3096 7.7793 2.8020 6.6392 0.6207 1.6407 0.7105 2.3482 2.8228 0.6202 6.2654 5.6904 3.8504 9.4720 5.6001 20.3799 4.9409 12.6870 13.3529 15.2911 79.3785 20.5871 13.4060 90.8747 66.4101 71.2935 64.4655 18.2489 5.1566 13.9663 4.1299 8.3231 2.4677 1.5366 188.3649 0.8551 60.7912 20.3447 7.0356 19.6384 5.0054 6.1007 112.6636 57.3082 77.5468 26.6301 21.0214 11.1770 8.8216 29.7717 16.5183 4.8268 3.7917 50.1050 38.2217 35.4298 113.9029 10.9434 1.5782 0.7495 1.2282 2.8239 2.3144 36.0962 1.8180 3.3950 5.9649 5.1819 2.0026 18.7298 20.1079 26.8307 18.3087 24.7543 29.3020 20.1110 15.9846 7.7486 14.4180 21.0195 4.3024 29.8448 27.8534 19.0703 83.8402 18.9986 59.2160 5.3695 41.1603 181.7435 139.1926 23.9691 27.0427 22.9740 8.4001 15.0065 20.6239 18.2622 22.7036 32.4987 7.4875 3.1029 11.7569 11.2845 7.2436 44.4548 70.7607 31.2619 22.3645 10.7841 21.2719 26.1725 38.1818 18.8474 26.2097 5.1369 97.1757 16 16 15 8 8 8 8 8 7 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 1 1 1 1 0.02 0.02 0.04 -0.06 0.09 0.02 -0.04 0.04 0.02 0.02 0.01 -0.01 0.15 -0.02 0.08 -0.01 -0.03 -0.01 -0.05 0.00 0.01 -0.06 0.01 0.01 0.03 -0.01 0.00 0.04 0.05 0.00 0.04 0.01 0.01 -0.01 0.06 0.01 0.07 0.04 -0.01 0.08 0.00 0.03 0.01 -0.02 0.00 0.03 -0.02 0.02 0.04 0.01 0.00 0.10 0.01 -0.06 -0.03 -0.06 -0.08 -0.07 0.00 0.01 -0.06 -0.10 -0.06 -0.12 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