Gaussian 09 GINC-KIMIK2031 CBGUSER 000291116 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 240.23559999999986 0 1 AuxInfo=1/0/N:10,11,12,18,16,17,14,15,5,6,8,9,3,13,7,4,2,1/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,14.3,17.1,18.3/rA:42S3O1CCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s3;s1;s5s7;s6s7;s4;s4;s4;s1;s13;s13;s14;s15;s16s17;s3;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27826.inp" -scrdir="/scratch/" chk=000291116.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 000291116 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 32 16 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 1 1 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 (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 1 1 1 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 2 7 13 4 5 6 19 10 11 12 8 20 21 9 22 23 8 9 24 25 26 27 28 29 30 31 32 33 34 35 36 37 14 15 16 38 17 39 18 40 18 41 42 1.4951 1.8522 1.7914 1.5645 1.5412 1.5427 1.1181 1.5439 1.5387 1.5433 1.5343 1.1083 1.1071 1.5348 1.1068 1.1068 1.5268 1.5271 1.1135 1.1084 1.1144 1.1108 1.1112 1.0945 1.0949 1.0941 1.0958 1.0943 1.0946 1.094 1.0947 1.0954 1.3937 1.3938 1.3995 1.0964 1.3989 1.0928 1.3989 1.0886 1.4 1.088 1.089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 7 4 4 4 5 5 6 3 3 3 10 10 11 3 3 3 8 8 20 3 3 3 9 9 22 1 1 1 8 8 9 5 5 5 7 7 25 6 6 6 7 7 27 4 4 4 29 29 30 4 4 4 32 32 33 4 4 4 35 35 36 1 1 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 5 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 9 9 9 10 10 10 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 7 13 13 5 6 19 6 19 19 10 11 12 11 12 12 8 20 21 20 21 21 9 22 23 22 23 23 8 9 24 9 24 24 7 25 26 25 26 26 7 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 14 15 15 16 38 38 17 39 39 18 40 40 18 41 41 17 42 42 106.5864 106.0722 98.4549 112.3975 112.3201 107.0243 109.0161 107.9347 107.9442 109.4497 111.6202 109.3742 109.1533 108.0348 109.1362 111.7247 110.2052 110.2385 109.9266 109.1138 105.4375 111.1958 110.116 109.787 109.342 110.3988 105.8641 107.9738 107.6275 109.5705 112.7511 109.0518 109.8067 113.289 109.5808 109.1382 109.0366 109.7249 105.7992 113.1992 109.8475 109.0319 110.8957 108.3311 105.196 111.7745 111.1016 111.5757 107.1345 107.6938 107.3252 111.5133 111.7265 111.3368 107.3531 107.2942 107.3756 111.6529 111.2148 111.6629 107.3903 107.5836 107.0963 119.0266 119.6907 121.1285 119.4274 119.9442 120.6284 119.3764 120.7457 119.876 119.9202 119.9324 120.1474 119.9705 120.0339 119.9955 120.1769 119.9429 119.8802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 2 2 2 13 13 13 2 2 7 7 5 5 5 6 6 6 19 19 19 4 4 4 6 6 6 19 19 19 4 4 4 5 5 5 19 19 19 3 3 3 11 11 11 12 12 12 3 3 3 10 10 10 12 12 12 3 3 3 10 10 10 11 11 11 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 1 1 1 9 9 9 24 24 24 1 1 1 8 8 8 24 24 24 1 1 15 15 1 1 14 14 13 13 38 38 13 13 39 39 14 14 40 40 15 15 41 41 1 1 1 1 1 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 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 7 7 7 7 7 7 13 13 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 8 9 24 8 9 24 14 15 14 15 10 11 12 10 11 12 10 11 12 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 7 25 26 7 25 26 7 25 26 7 27 28 7 27 28 7 27 28 5 25 26 5 25 26 5 25 26 6 27 28 6 27 28 6 27 28 16 38 16 38 17 39 17 39 18 40 18 40 18 41 18 41 17 42 17 42 16 42 16 42 -38.6753 -160.6594 79.9802 -148.3279 89.688 -29.6724 5.0315 -179.4293 115.1012 -69.3596 177.2526 -61.8004 59.0743 -59.3698 61.5772 -177.5482 58.9252 179.8722 -59.2532 -177.1735 60.308 -55.668 57.6209 -64.8976 179.1264 -59.3839 178.0976 62.1215 176.6568 55.3011 -60.8763 -58.0925 -179.4482 64.3744 58.9063 -62.4494 -178.6268 63.388 -176.9947 -57.2691 -59.0441 60.5732 -179.7012 -177.6016 -57.9844 61.7413 58.8345 -61.3101 178.638 179.954 59.8094 -60.2425 -62.1789 177.6765 57.6247 56.7938 176.731 -63.6983 -62.2644 57.6728 177.2434 179.1671 -60.8957 58.675 -53.2362 68.77 -175.8053 69.4414 -168.5523 -53.1276 -175.3895 -53.3833 62.0414 54.4302 178.989 -66.2204 176.2375 -59.2037 55.5868 -67.6825 56.8763 171.6668 -70.9154 166.775 51.3275 47.853 -74.4565 170.096 170.0988 47.7892 -67.6582 70.4032 -53.5844 -168.5495 -48.567 -172.5546 72.4804 -170.3871 65.6253 -49.3398 175.5644 -4.4137 0.0915 -179.8866 -175.5119 4.9944 -0.0686 -179.5624 -0.1023 179.9638 179.8756 -0.0584 0.0568 179.9876 179.555 -0.5142 0.0921 -179.8787 -179.9741 0.0551 -0.0692 179.9016 180.0 -0.0293 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 252 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 42 42 42 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= 12880 NPrTT= 63284 LenC2= 11467 LenP2D= 36212. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 9.39D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00224 0.00251 0.00280 0.00381 0.00496 0.00532 0.00578 0.00607 0.01680 0.01847 0.01888 0.02096 0.02097 0.02104 0.02114 0.02126 0.02145 0.02167 0.02406 0.03222 0.03588 0.03785 0.03892 0.04381 0.04733 0.04809 0.04841 0.04985 0.05035 0.05291 0.05316 0.05368 0.05428 0.05505 0.05511 0.05522 0.05686 0.05949 0.06211 0.06557 0.07639 0.07932 0.08147 0.08325 0.08402 0.08499 0.08634 0.09707 0.12293 0.12378 0.13450 0.13911 0.14715 0.15115 0.15619 0.15945 0.15972 0.15996 0.15998 0.16000 0.16000 0.16001 0.16007 0.16012 0.16020 0.16037 0.16102 0.16124 0.16705 0.17158 0.19642 0.20725 0.21022 0.21987 0.22020 0.23107 0.25826 0.27015 0.27501 0.27841 0.28085 0.28332 0.28500 0.28671 0.28986 0.29180 0.30255 0.31120 0.32021 0.32226 0.32330 0.32565 0.32761 0.32875 0.32920 0.33060 0.33282 0.33410 0.34092 0.34203 0.34265 0.34285 0.34318 0.34342 0.34360 0.34455 0.34522 0.34589 0.34947 0.34979 0.35055 0.35431 0.41434 0.41838 0.44531 0.45784 0.46063 0.46729 0.48695 RFO step: Lambda=-4.49265734D-08. 1 2 0.00066011 0.00000025 0.00000021 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 R43 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 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 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 3.17362 3.85030 3.59974 2.98223 2.93524 2.93611 2.10866 2.94017 2.93510 2.93931 2.92566 2.09309 2.08761 2.92325 2.08820 2.09488 2.88459 2.89739 2.08548 2.09760 2.09498 2.09563 2.09982 2.08790 2.09069 2.09263 2.08801 2.08889 2.09104 2.09267 2.09066 2.08663 2.65454 2.66138 2.67245 2.07488 2.67547 2.07188 2.67482 2.07045 2.67479 2.07048 2.07061 1.82037 1.80293 1.67968 1.98974 1.98537 1.84410 1.89352 1.87343 1.87015 1.91523 1.95743 1.91437 1.89965 1.87578 1.89948 1.96958 1.92131 1.93228 1.89037 1.88560 1.86086 1.94784 1.93726 1.90904 1.89487 1.90713 1.86568 1.85045 1.88298 1.77738 2.01088 1.95974 1.96141 1.97975 1.92278 1.90548 1.87730 1.89693 1.87877 1.97026 1.93099 1.90267 1.93421 1.87001 1.85047 1.95922 1.92372 1.93906 1.87173 1.88616 1.88089 1.95064 1.95103 1.92121 1.88539 1.87735 1.87505 1.93958 1.92299 1.95664 1.88155 1.88624 1.87397 2.02711 2.11455 2.14066 2.06719 2.06781 2.14818 2.06571 2.11715 2.10030 2.09758 2.09025 2.09535 2.09634 2.08979 2.09703 2.09872 2.09304 2.09139 -0.42467 -2.58796 1.62784 -2.26542 1.85447 -0.21291 -0.00348 3.09449 1.85231 -1.33291 3.04395 -1.12567 0.98708 -1.05549 1.05807 -3.11236 0.99103 3.10460 -1.06584 -3.05534 1.11367 -0.93942 0.99611 -1.11806 3.11203 -1.01937 -3.13355 1.09655 3.02260 0.90633 -1.14811 -1.02637 3.14054 1.08611 0.99125 -1.12503 3.10373 1.16257 -3.03539 -0.95170 -0.98545 1.09978 -3.09973 -3.03988 -0.95465 1.12903 1.02460 -1.09114 3.10964 -3.13607 1.03137 -1.05103 -1.09671 3.07073 0.98833 0.91143 2.99579 -1.20151 -1.16985 0.91451 3.00039 3.05879 -1.14003 0.94585 -0.86887 1.23653 -2.98700 1.26280 -2.91499 -0.85533 -3.01108 -0.90568 1.15398 0.93458 3.11346 -1.14133 3.07530 -1.02900 0.99939 -1.17901 0.99987 3.02826 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2.65451 2.66132 2.67247 2.07489 2.67549 2.07188 2.67481 2.07044 2.67478 2.07048 2.07061 1.82010 1.80292 1.67952 1.98976 1.98537 1.84408 1.89362 1.87335 1.87014 1.91519 1.95738 1.91439 1.89966 1.87585 1.89947 1.96952 1.92125 1.93228 1.89051 1.88563 1.86081 1.94786 1.93726 1.90899 1.89493 1.90713 1.86565 1.85029 1.88294 1.77730 2.01098 1.95971 1.96158 1.97976 1.92274 1.90560 1.87738 1.89690 1.87863 1.97020 1.93106 1.90266 1.93423 1.87003 1.85042 1.95923 1.92376 1.93906 1.87172 1.88614 1.88088 1.95063 1.95103 1.92122 1.88540 1.87734 1.87504 1.93962 1.92302 1.95662 1.88152 1.88622 1.87398 2.02695 2.11459 2.14077 2.06713 2.06780 2.14824 2.06564 2.11722 2.10031 2.09755 2.09029 2.09533 2.09634 2.08980 2.09703 2.09876 2.09301 2.09138 -0.42482 -2.58812 1.62756 -2.26547 1.85442 -0.21309 -0.00281 3.09504 1.85265 -1.33268 3.04311 -1.12655 0.98617 -1.05618 1.05734 -3.11312 0.99031 3.10383 -1.06663 -3.05534 1.11357 -0.93941 0.99602 -1.11825 3.11195 -1.01945 -3.13373 1.09647 3.02261 0.90624 -1.14812 -1.02626 3.14056 1.08620 0.99130 -1.12507 3.10375 1.16166 -3.03628 -0.95259 -0.98628 1.09896 -3.10053 -3.04075 -0.95550 1.12819 1.02395 -1.09180 3.10898 -3.13680 1.03064 -1.05176 -1.09735 3.07008 0.98768 0.91128 2.99565 -1.20166 -1.17001 0.91436 3.00024 3.05859 -1.14023 0.94565 -0.86885 1.23663 -2.98702 1.26280 -2.91491 -0.85537 -3.01104 -0.90557 1.15397 0.93444 3.11336 -1.14147 3.07521 -1.02905 0.99931 -1.17910 0.99983 3.02818 -1.32549 2.82678 0.79755 0.75550 -1.37541 2.87855 3.03131 0.90040 -1.12884 1.27136 -0.90583 -2.91707 -0.79146 -2.96866 1.30328 -3.06636 1.03962 -0.97162 3.11607 -0.02007 0.01893 -3.11721 -3.11568 0.01834 -0.02073 3.11329 -0.00596 3.14086 3.12991 -0.00645 0.00957 -3.13936 -3.12454 0.00972 -0.00445 -3.13761 3.13190 -0.00126 0.00259 3.13576 -3.13164 0.00153 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000010 0.003057 0.000660 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.598417e-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 R43 1 1 1 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 2 7 13 4 5 6 19 10 11 12 8 20 21 9 22 23 8 9 24 25 26 27 28 29 30 31 32 33 34 35 36 37 14 15 16 38 17 39 18 40 18 41 42 1.6794 2.0375 1.9049 1.5781 1.5533 1.5537 1.1159 1.5559 1.5532 1.5554 1.5482 1.1076 1.1047 1.5469 1.105 1.1086 1.5265 1.5332 1.1036 1.11 1.1086 1.109 1.1112 1.1049 1.1063 1.1074 1.1049 1.1054 1.1065 1.1074 1.1063 1.1042 1.4047 1.4083 1.4142 1.098 1.4158 1.0964 1.4155 1.0956 1.4154 1.0957 1.0957 -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 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 2 2 7 4 4 4 5 5 6 3 3 3 10 10 11 3 3 3 8 8 20 3 3 3 9 9 22 1 1 1 8 8 9 5 5 5 7 7 25 6 6 6 7 7 27 4 4 4 29 29 30 4 4 4 32 32 33 4 4 4 35 35 36 1 1 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 5 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 9 9 9 10 10 10 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 7 13 13 5 6 19 6 19 19 10 11 12 11 12 12 8 20 21 20 21 21 9 22 23 22 23 23 8 9 24 9 24 24 7 25 26 25 26 26 7 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 14 15 15 16 38 38 17 39 39 18 40 40 18 41 41 17 42 42 104.2996 103.3002 96.2388 114.0038 113.7536 105.6594 108.4908 107.3398 107.1517 109.7348 112.1525 109.6855 108.8419 107.4743 108.8319 112.8486 110.0828 110.7117 108.31 108.0369 106.6196 111.6028 110.997 109.3799 108.5682 109.2707 106.8953 106.023 107.8866 101.8366 115.2152 112.2849 112.3807 113.4316 110.1669 109.176 107.5614 108.6862 107.6456 112.8874 110.6377 109.0149 110.822 107.1437 106.0243 112.2552 110.2213 111.1002 107.242 108.0692 107.7669 111.7634 111.7861 110.0772 108.025 107.564 107.4322 111.1299 110.1795 112.1073 107.8047 108.0735 107.3706 116.1448 121.1549 122.6505 118.4413 118.4765 123.0814 118.3565 121.3039 120.3381 120.1823 119.7624 120.0546 120.1115 119.736 120.1512 120.248 119.9223 119.828 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 2 2 2 13 13 13 2 2 7 7 5 5 5 6 6 6 19 19 19 4 4 4 6 6 6 19 19 19 4 4 4 5 5 5 19 19 19 3 3 3 11 11 11 12 12 12 3 3 3 10 10 10 12 12 12 3 3 3 10 10 10 11 11 11 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 1 1 1 9 9 9 24 24 24 1 1 1 8 8 8 24 24 24 1 1 15 15 1 1 14 14 13 13 38 38 13 13 39 39 14 14 40 40 15 15 41 1 1 1 1 1 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 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 7 7 7 7 7 7 13 13 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 8 9 24 8 9 24 14 15 14 15 10 11 12 10 11 12 10 11 12 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 7 25 26 7 25 26 7 25 26 7 27 28 7 27 28 7 27 28 5 25 26 5 25 26 5 25 26 6 27 28 6 27 28 6 27 28 16 38 16 38 17 39 17 39 18 40 18 40 18 41 18 41 17 42 17 42 16 42 16 -24.3317 -148.2792 93.2684 -129.799 106.2535 -12.1988 -0.1993 177.3009 106.1298 -76.37 174.4055 -64.4962 56.5553 -60.475 60.6232 -178.3253 56.782 177.8803 -61.0682 -175.0582 63.8086 -53.8248 57.0728 -64.0604 178.3062 -58.4058 -179.5391 62.8276 173.1824 51.9286 -65.7816 -58.8065 179.9397 62.2295 56.7943 -64.4595 177.8303 66.6106 -173.9148 -54.5286 -56.462 63.0126 -177.6012 -174.172 -54.6974 64.6888 58.7055 -62.5179 178.1692 -179.6834 59.0932 -60.2196 -62.8366 175.94 56.6271 52.2212 171.6464 -68.8416 -67.0277 52.3975 171.9095 175.2558 -65.319 54.193 -49.7824 70.848 -171.1423 72.3529 -167.0167 -49.007 -172.522 -51.8917 66.1181 53.5474 178.3881 -65.3936 176.2019 -58.9574 57.2608 -67.5522 57.2885 173.5068 -75.9566 161.9522 45.6775 43.2811 -78.8101 164.9152 173.6581 51.5669 -64.7078 72.8536 -51.8867 -167.1248 -45.3471 -170.0874 74.6745 -175.6777 59.582 -55.6561 178.5441 -1.1439 1.0849 -178.6032 -178.5179 1.0473 -1.1832 178.382 -0.3449 179.9487 179.3279 -0.3785 0.5419 -179.8757 -179.0277 0.5548 -0.2529 -179.7741 179.4526 -0.0686 0.1513 179.6729 -179.4294 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.23559999999986 AuxInfo=1/0/N:10,11,12,18,16,17,14,15,5,6,8,9,3,13,7,4,2,1/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,14.3,17.1,18.3/rA:42S3O1CCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s3;s1;s5s7;s6s7;s4;s4;s4;s1;s13;s13;s14;s15;s16s17;s3;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.495115 0.000000 3.921474 4.614404 0.000000 5.078208 5.682530 1.564535 0.000000 3.283782 3.509180 1.541221 2.580831 0.000000 3.268930 4.391825 1.542670 2.580862 2.510895 0.000000 1.852248 2.692074 2.991410 4.477105 2.556820 2.556206 0.000000 2.739907 2.911448 2.545582 3.944728 1.534295 2.958660 1.526752 0.000000 2.734209 3.952533 2.539214 3.939950 2.953904 1.534816 1.527076 2.542877 0.000000 6.068562 6.909106 2.537703 1.543883 3.924375 3.022981 5.347059 5.080981 4.405725 0.000000 4.927383 5.447024 2.566945 1.538665 3.088953 3.085991 4.903614 4.514445 4.513620 2.511945 0.000000 6.072257 6.382659 2.536031 1.543280 3.018827 3.923771 5.345003 4.408308 5.072666 2.498118 2.511186 0.000000 1.791441 2.632044 5.373515 6.632397 4.910369 4.431849 2.759681 4.039858 3.446221 7.419886 6.552262 7.709846 0.000000 2.752201 2.892180 6.526220 7.795127 5.832184 5.734541 3.774102 4.827690 4.719332 8.694966 7.662111 8.755173 1.393709 0.000000 2.761453 3.923588 5.666743 6.902324 5.568925 4.445675 3.293062 4.776809 3.390913 7.415971 6.902533 8.132165 1.393834 2.427692 0.000000 4.056204 4.288294 7.733900 9.029842 7.147214 6.814953 4.920706 6.081112 5.692666 9.820290 8.919026 10.048509 2.412012 1.399533 2.802004 0.000000 4.061546 5.040483 7.023596 8.271211 6.933502 5.772579 4.561755 6.040197 4.651160 8.708285 8.275263 9.510299 2.410975 2.800686 1.398935 2.426041 0.000000 4.570908 5.185248 7.947088 9.237432 7.621282 6.829366 5.241988 6.598935 5.663085 9.824638 9.186905 10.384238 2.782041 2.422516 2.423575 1.398874 1.399985 0.000000 4.619722 5.303835 1.118112 2.173079 2.164910 2.166297 3.291870 2.763721 2.751495 2.728428 3.506200 2.729399 5.897956 7.031457 6.103323 8.174867 7.391682 8.330774 0.000000 2.927770 3.014197 2.187125 2.834568 1.108270 2.794724 2.890406 2.177470 3.380858 4.261599 2.742120 3.403305 4.697910 5.566447 5.466896 6.927041 6.846568 7.476519 3.093568 0.000000 4.255937 4.202906 2.186638 2.797951 1.107053 3.482114 3.498169 2.166100 3.962330 4.209617 3.412183 2.620996 5.886060 6.694426 6.619246 8.029398 7.966211 8.588504 2.514601 1.762670 0.000000 4.237244 5.452106 2.186170 2.792875 3.480667 1.106819 3.500134 3.970446 2.169330 2.620541 3.401522 4.206487 5.190987 6.549690 4.940068 7.516745 6.165300 7.350968 2.516333 3.803704 4.339005 0.000000 2.902079 4.035335 2.181944 2.831949 2.783762 1.106811 2.881267 3.368861 2.182864 3.411933 2.736603 4.254681 4.166890 5.453691 4.258269 6.563849 5.610016 6.627560 3.089831 2.609934 3.795735 1.766302 0.000000 2.460196 3.108736 3.953188 5.488318 3.500097 3.506740 1.113541 2.163527 2.173553 6.279961 6.004849 6.274433 2.683900 3.472692 3.163874 4.448097 4.211018 4.754838 4.034627 3.912112 4.307683 4.320857 3.910896 0.000000 3.721143 3.904520 2.861704 4.275280 2.173116 3.447952 2.159490 1.108384 2.904284 5.259955 5.144524 4.531727 4.782464 5.529529 5.387197 6.680033 6.562271 7.130629 2.625344 3.085967 2.454913 4.293165 4.114068 2.407116 0.000000 2.831555 2.415405 3.502394 4.747693 2.171913 3.942619 2.172894 1.114442 3.494513 6.019623 5.116690 5.043696 4.090100 4.578529 5.086002 5.875653 6.278282 6.612584 3.792641 2.462536 2.507464 5.001313 4.155807 2.550553 1.772885 0.000000 2.861699 4.272626 3.502162 4.752684 3.956369 2.178833 2.185397 3.503675 1.110832 5.039560 5.140798 6.018565 3.061580 4.409020 2.603183 5.193504 3.783144 4.939175 3.770344 4.200731 5.008589 2.501362 2.502582 2.563183 3.915494 4.328324 0.000000 3.717500 4.811506 2.824955 4.242506 3.408086 2.168551 2.152670 2.878683 1.111166 4.508514 5.121854 5.215677 4.248842 5.438230 4.076710 6.306924 5.179344 6.195871 2.575083 4.096213 4.242936 2.465490 3.089958 2.418686 2.803714 3.898266 1.765141 0.000000 5.815834 6.838347 2.823341 2.198918 4.269908 2.704820 5.228862 5.277326 4.092525 1.094522 2.766156 3.472860 7.008098 8.341263 6.840841 9.381945 8.077455 9.264315 3.139662 4.497605 4.792172 2.017637 2.978029 6.149278 5.554146 6.253898 4.507226 4.284422 0.000000 6.971331 7.744438 3.503759 2.190782 4.754455 4.042352 6.372801 6.030118 5.472807 1.094895 2.768557 2.728344 8.376629 9.640766 8.388151 10.784960 9.681623 10.801652 3.723299 4.977417 4.898926 3.623472 4.273329 7.335044 6.227852 6.905468 6.072372 5.603029 1.761506 0.000000 6.496917 7.351249 2.770433 2.196101 4.203406 3.347666 5.481055 5.173287 4.485526 1.094076 3.480364 2.765969 7.752569 9.025643 7.692692 10.111285 8.941895 10.072623 2.497897 4.780180 4.402482 2.862195 4.015012 6.288884 5.121498 6.173876 5.173905 4.314836 1.767169 1.763307 0.000000 4.531986 4.776691 2.820477 2.191969 2.747662 3.450512 4.713735 4.169793 4.672243 3.482480 1.095753 2.786129 6.259741 7.231265 6.820790 8.549210 8.204342 8.975620 3.828016 2.110129 2.979274 4.045380 2.994445 5.809723 4.917672 4.554828 5.348415 5.374532 3.782835 3.781799 4.347813 0.000000 4.568897 5.305569 2.842664 2.193542 3.487994 2.768354 4.751833 4.709729 4.201467 2.770065 1.094321 3.481665 6.047544 7.219579 6.256930 8.399505 7.587772 8.558303 3.843322 3.045134 4.083672 2.975996 2.139876 5.849873 5.432050 5.356983 4.613775 4.931107 2.573605 3.124650 3.782238 1.764512 0.000000 5.977396 6.439587 3.526672 2.188920 4.076940 4.089243 5.996249 5.550929 5.561006 2.767877 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11.833570 10.393124 2.557587 5.030611 0.000000 5.073673 6.234312 8.162399 9.537333 7.975642 6.983585 5.486506 6.889958 5.709247 10.004553 9.693374 10.693731 3.421472 3.935101 2.178019 3.447518 1.095653 2.182162 8.394387 7.947140 8.939931 7.373182 6.900974 4.831766 7.283424 6.980402 4.906108 6.082349 9.472045 11.051593 10.076978 9.586789 9.099619 10.751924 10.769891 11.657775 10.727028 5.031921 2.513057 4.351941 0.000000 5.793815 6.347912 9.343562 10.786409 8.757679 8.444501 6.392125 7.484935 7.136759 11.526136 10.913021 11.730216 3.890585 3.444299 3.444513 2.179770 2.178741 1.095719 9.585851 8.673924 9.562883 9.070926 8.324541 5.582446 7.848177 7.214389 6.610342 7.527175 11.161893 12.575506 11.604698 10.578023 10.476852 11.998490 11.787065 12.761540 11.549174 4.378597 4.352170 2.510746 2.510776 0.000000 1.0397972 0.1635624 0.1548566 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= 228 228 228 228 228 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 12880 NPrTT= 63284 LenC2= 11303 LenP2D= 35535. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.09D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 225 225 226 227 228 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1095.66328455683 -1095.46785786947 0.195426687367 -1095.89936295873 -0.431505089264 -1096.08189954882 -0.182536590089 -1096.23013966479 -0.148240115975 -1096.23746396050 -0.007324295708 -1096.23990031032 -0.002436349816 -1096.24015418159 -0.000253871273 -1096.24017780430 -0.000023622709 -1096.24017975216 -0.000001947861 -1096.24041467332 -0.000234921158 -1096.24041522159 -0.000000548272 -1096.24041497983 0.000000241763 -1096.24041555920 -0.000000579372 -1096.24041558374 -0.000000024540 -1096.24041558551 -0.000000001766 -1096.24041558562 -0.000000000115 -1096.24041558559 0.000000000029 -1096.24041559 18 1.092683751063e+03 -5.594984900835e+03 1.892582835266e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907023. IVT= 188554 IEndB= 188554 NGot= 939524096 MDV= 548272982 LenX= 548272982 LenY= 548216845 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.29308231e-02 1.21156968e+00 1.03022986e+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 16 8 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 1 1 -0.024869295 0.129987714 -0.002906946 0.007900249 -0.152883372 -0.044470463 -0.003264327 0.001170501 -0.003608133 -0.003970783 0.001152178 0.004195276 -0.002967548 -0.003838859 -0.000590889 -0.001741288 0.004565651 0.000748669 -0.009723132 0.000739568 0.040150347 -0.001462305 -0.015097456 -0.000260899 -0.000339398 0.011926616 0.007774429 0.000141121 0.000094302 -0.002058347 0.001596811 -0.001505656 -0.001268121 0.000549112 -0.001114191 -0.002252071 0.022626649 0.009714098 0.008909365 -0.001278788 -0.016020774 -0.005083578 -0.002079919 0.011863347 0.002047179 0.005060051 -0.004566933 -0.000206296 0.001175974 0.007602998 0.003572032 0.010457115 0.002892860 0.002116098 0.000392025 0.000287990 -0.002030610 0.001813609 0.000569655 0.001000008 0.002696953 0.000001687 0.001314284 0.002361997 -0.001082800 0.001530548 0.001080763 -0.001639763 0.000094236 0.000644397 0.000155918 -0.007528923 0.001080278 0.002609576 0.000862056 0.001000063 0.004686895 0.000637761 -0.004348631 -0.002411170 0.002294601 -0.000052482 -0.001151439 -0.001021940 0.003103787 0.005297196 -0.001865443 -0.006327961 0.000728012 -0.004075684 -0.001061986 -0.000760360 0.008600420 0.001162396 -0.005126935 -0.002526588 0.004081004 0.005452063 -0.002073399 -0.006777434 0.001745702 -0.002426723 -0.000793693 0.000047231 0.008606049 -0.005980263 0.002920004 -0.003909227 0.000347365 -0.005164239 -0.002618383 -0.002982839 0.000546495 -0.000656960 0.002307045 0.002349111 -0.002716282 0.003334574 -0.003041684 -0.000596055 0.000670729 0.004831456 0.001675355 0.004438009 0.001466809 0.000623249 0.152883372 0.019373879 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1096.28223324289 -1096.28224236018 -0.000009117285 -1096.28223334085 0.000009019328 -1096.28224329343 -0.000009952584 -1096.28224369561 -0.000000402174 -1096.28224370089 -0.000000005277 -1096.28224370194 -0.000000001056 -1096.28224370196 -0.000000000015 -1096.28224370199 -0.000000000035 -1096.28224370 9 1.091361634135e+03 -5.509346330894e+03 1.850825210094e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907023. IVT= 188554 IEndB= 188554 NGot= 939524096 MDV= 548272982 LenX= 548272982 LenY= 548216845 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= 27966 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.172122 -18.720364 -9.939046 -9.934522 -9.925953 -9.921448 -9.918556 -9.918103 -9.914052 -9.909463 -9.908572 -9.896191 -9.892875 -9.892438 -9.882253 -9.877382 -9.875659 -9.874299 -7.769019 -5.789849 -5.787366 -5.781909 -0.867701 -0.789416 -0.765970 -0.731599 -0.700458 -0.687847 -0.674081 -0.665325 -0.620195 -0.609635 -0.608930 -0.559306 -0.551407 -0.550189 -0.535458 -0.490331 -0.472683 -0.466612 -0.437244 -0.417972 -0.415130 -0.402424 -0.398168 -0.395262 -0.386553 -0.382746 -0.378604 -0.376949 -0.367629 -0.349655 -0.344590 -0.337841 -0.327046 -0.322659 -0.320050 -0.315603 -0.313609 -0.308731 -0.307335 -0.301750 -0.297028 -0.286185 -0.282856 -0.264373 -0.253488 -0.251796 -0.239085 -0.234718 -0.195950 -0.176510 -0.057127 -0.050466 -0.019453 -0.012367 -0.002062 0.075297 0.078112 0.090029 0.099227 0.101418 0.107196 0.111503 0.116537 0.120054 0.121778 0.124323 0.128336 0.130053 0.132813 0.139640 0.152729 0.155498 0.160024 0.163656 0.168871 0.172466 0.174344 0.187732 0.188979 0.193457 0.196709 0.202168 0.203416 0.210208 0.215119 0.222562 0.224780 0.226046 0.238391 0.243262 0.253106 0.265285 0.266740 0.270776 0.278397 0.284085 0.293541 0.307150 0.310460 0.315754 0.318541 0.322512 0.331311 0.335931 0.340752 0.345130 0.348392 0.355097 0.358650 0.362276 0.371216 0.382135 0.390835 0.395495 0.396542 0.405460 0.406939 0.408565 0.416897 0.421938 0.426053 0.438635 0.446309 0.457589 0.463283 0.469886 0.481868 0.499620 0.511293 0.529471 0.531916 0.540180 0.552765 0.562969 0.578298 0.588375 0.597311 0.603421 0.619099 0.631076 0.647480 0.657072 0.693503 0.713861 0.731651 0.746217 0.754150 0.766451 0.780722 0.813471 0.841934 0.863591 0.883854 0.896208 0.900497 0.942884 0.955938 0.962575 0.969601 0.981618 0.985796 1.011630 1.019818 1.024413 1.052611 1.054949 1.063922 1.081672 1.086050 1.102912 1.106355 1.114902 1.138662 1.140553 1.149300 1.157031 1.166829 1.209880 1.219210 1.237319 1.251510 1.268299 1.278594 1.316513 1.324775 1.332301 1.334877 1.369949 1.475062 1.477208 1.486971 1.581767 5.107630 5.185338 5.228618 7.501883 22.284590 22.452512 22.528266 22.542886 22.551275 22.616147 22.629646 22.634695 22.655489 22.656045 22.659797 22.679841 22.693393 22.711953 22.718279 22.765392 41.473637 191.757255 121.096471 29.120944 15.954238 15.957735 15.955336 15.956256 15.956187 15.956330 15.954755 15.957261 15.961159 15.958945 15.956857 15.957073 15.956981 15.956380 15.956371 15.956371 18.398786 17.461719 17.466193 17.473921 2.546876 1.554264 1.335316 1.405334 1.768530 1.624666 1.400464 1.528057 2.185227 1.325017 1.321663 1.474380 1.403201 1.411101 1.620581 1.270150 1.220339 1.213660 0.970750 1.299477 1.399356 1.191079 1.041108 1.046093 1.181497 1.032329 1.298694 1.132462 1.269136 1.167296 1.042103 1.118831 1.385744 1.350619 1.232190 1.320226 1.206884 1.393057 1.658318 1.256651 1.372353 1.235497 1.285634 1.249325 1.390015 1.397821 1.145910 1.273789 2.170620 2.230860 1.520554 1.387980 2.315798 2.207919 2.565022 1.189116 1.113730 1.597864 1.106273 1.187400 1.138398 1.208049 1.105255 1.127307 1.136384 1.170503 1.111331 1.042714 1.132238 1.256465 1.421081 1.072598 1.254180 1.072744 1.308223 1.084855 1.286622 1.126351 1.199921 1.170897 1.066633 1.223062 1.190378 1.343934 1.259179 1.266929 1.222288 1.215966 1.326994 1.394763 1.335389 1.539142 1.502782 1.333424 1.262345 1.498161 1.275802 1.299662 1.332447 1.415311 1.547564 1.504001 1.723009 1.562086 1.530049 1.899910 1.697980 1.707249 1.879807 1.534138 1.646114 1.739523 1.799019 1.823450 1.517282 1.680952 2.021761 1.815878 2.170801 1.838551 2.265850 2.323929 2.238311 2.698228 2.030350 1.805223 1.891508 2.520553 2.306050 2.341586 2.081023 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|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|42 H 1S|2S 0.74118 1.22712 0.98085 1.00371 1.12125 0.83596 1.79455 1.79754 1.79822 0.21086 0.20942 0.21085 0.65574 0.70180 0.69651 0.46203 0.38339 0.57026 1.13285 0.85899 0.97398 1.02361 1.22459 0.82440 1.20697 0.52680 0.31347 0.53100 1.17437 0.81406 0.71984 0.60199 0.85765 0.85298 0.88754 -0.02008 -0.01539 0.08097 1.17442 0.81400 0.72433 0.50519 0.84936 0.84874 0.84907 0.02574 -0.06640 -0.05220 1.17426 0.81417 0.71861 0.65374 0.87230 0.88730 0.90634 0.11210 0.14370 0.20271 1.17427 0.81417 0.71900 0.65669 0.86359 0.89995 0.89957 0.09293 0.17212 0.18400 1.17453 0.81392 0.72370 0.72658 0.89142 0.89198 0.75220 0.16591 0.06959 0.17738 1.17426 0.81417 0.71937 0.65101 0.87140 0.89426 0.90440 0.07504 0.15307 0.21126 1.17429 0.81416 0.72073 0.64463 0.88388 0.87282 0.90326 0.10219 0.12197 0.19549 1.17428 0.81424 0.72412 0.71165 0.90419 0.88584 0.90771 0.22287 0.17393 0.22681 1.17426 0.81426 0.72273 0.71741 0.91703 0.92024 0.86677 0.22678 0.25196 0.14471 1.17427 0.81424 0.72405 0.71336 0.89551 0.89168 0.91183 0.20775 0.17844 0.23753 1.17448 0.81390 0.74599 0.58882 0.82499 0.92817 0.80248 0.02666 0.01221 0.21380 1.17439 0.81407 0.75459 0.54555 0.89710 0.93849 0.77610 -0.03659 0.18053 0.20898 1.17438 0.81410 0.75241 0.52823 0.90771 0.91739 0.78880 0.03880 0.12877 0.19856 1.17443 0.81415 0.75737 0.52274 0.90476 0.92172 0.77128 0.05429 0.09005 0.20107 1.17443 0.81416 0.75743 0.51744 0.89473 0.92553 0.77922 0.00774 0.11570 0.22928 1.17443 0.81418 0.75731 0.52834 0.92518 0.89866 0.77561 0.14892 -0.01490 0.22047 0.51508 0.31563 0.51220 0.25156 0.51733 0.26522 0.51700 0.26684 0.51350 0.27144 0.51287 0.19218 0.51001 0.27319 0.50196 0.21971 0.51339 0.27770 0.50932 0.27347 0.51351 0.27350 0.51098 0.27865 0.51118 0.28022 0.51221 0.26057 0.51305 0.26914 0.51077 0.28184 0.51122 0.28045 0.51114 0.28061 0.51313 0.26472 0.50175 0.19150 0.51420 0.25055 0.51484 0.25001 0.51513 0.25285 0.51522 0.25299 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 S O 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 H H 0.598765 -0.616673 0.046067 0.327732 -0.485216 -0.476287 -0.387211 -0.468224 -0.433403 -0.745644 -0.756146 -0.748659 -0.131502 -0.253215 -0.249152 -0.211856 -0.215664 -0.228211 0.169295 0.236243 0.217447 0.216164 0.215057 0.294949 0.216803 0.278330 0.208914 0.217210 0.212992 0.210369 0.208595 0.227227 0.217810 0.207394 0.208334 0.208246 0.222157 0.306755 0.235250 0.235146 0.232023 0.231789 0.00000 1.60298758e-01 1.13941348e+00 1.27562484e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4074 2.8961 3.2423 4.3665 -103.9929 -118.0393 -123.4017 2.4773 4.6816 -3.0909 11.1517 -2.8947 -8.2570 2.4773 4.6816 -3.0909 101.5310 -15.0321 22.0841 22.5083 -13.8960 21.6574 -10.4990 -1.6149 14.5445 5.1034 -7606.6943 -984.0462 -672.9620 111.7216 63.2471 181.3229 -76.2375 -136.9512 -85.6556 -1475.1148 -1535.6226 -294.4533 13.6404 -19.4131 65.7758 0 -1096.2822437 4.389E-9 1.57E-5 8.2910445,-2.1521343,-6.1389103,1.841829,3.4806614,-2.297973 C01 [X(C16H24O1S1)] 0.1602988 1.1394135 1.2756248 @ -0.000020155 -0.000043394 -0.000025447 -0.000005857 0.000058268 0.000047036 0.000008197 0.000010610 -0.000032844 -0.000017365 -0.000013130 -0.000000747 0.000027799 -0.000026169 0.000035413 0.000000208 0.000001140 0.000003585 -0.000026387 0.000010983 -0.000000369 -0.000004945 0.000051910 -0.000018854 0.000017513 -0.000028429 -0.000030479 0.000006652 -0.000007296 0.000000384 0.000002008 -0.000005606 0.000014247 0.000012964 0.000005957 0.000005691 0.000040844 0.000023534 0.000044774 -0.000005371 -0.000008876 -0.000015583 -0.000032399 -0.000014600 -0.000018927 0.000003828 0.000010291 0.000010766 0.000006178 0.000004205 -0.000003260 -0.000016301 0.000009617 -0.000002352 -0.000000524 -0.000000702 -0.000001023 -0.000011449 0.000003489 -0.000012897 -0.000003641 -0.000005821 0.000002195 -0.000008679 0.000006008 -0.000006198 -0.000006211 -0.000005592 0.000000352 0.000007594 -0.000011622 -0.000003123 0.000003176 -0.000012723 0.000005741 0.000020352 -0.000016003 0.000018419 0.000011077 0.000017110 -0.000000164 -0.000000857 0.000010983 -0.000002958 -0.000001722 0.000000149 -0.000004331 -0.000001191 -0.000004195 -0.000005484 -0.000004370 -0.000000922 -0.000006065 0.000003011 -0.000016432 -0.000000502 -0.000002848 -0.000007667 -0.000002847 0.000000641 -0.000012933 -0.000000434 -0.000002726 -0.000004435 -0.000000752 0.000000674 -0.000011284 0.000004271 0.000008280 -0.000015291 0.000003518 -0.000009878 0.000004075 0.000012012 -0.000004196 0.000014384 -0.000007021 0.000007453 0.000013121 0.000000726 -0.000003304 0.000007284 -0.000003088 0.000001927 0.000010004 -0.000003383 240.23559999999986 AuxInfo=1/0/N:10,11,12,18,16,17,14,15,5,6,8,9,3,13,7,4,2,1/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,14.3,17.1,18.3/rA:42S3O1CCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s3;s1;s5s7;s6s7;s4;s4;s4;s1;s13;s13;s14;s15;s16s17;s3;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000291116 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C16H24OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.23559999999986 0 1 AuxInfo=1/0/N:10,11,12,18,16,17,14,15,5,6,8,9,3,13,7,4,2,1/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,14.3,17.1,18.3/rA:42S3O1CCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s3;s1;s5s7;s6s7;s4;s4;s4;s1;s13;s13;s14;s15;s16s17;s3;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28616.inp" -scrdir="/scratch/" chk=000291116-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 000291116 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 32 16 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 1 1 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 (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| 0.000370 0.000073 0.077316 0.026602 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.659645e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1470.8772269620 236 540 236 72 72 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 42 42 42 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 0 240.23559999999986 AuxInfo=1/0/N:10,11,12,18,16,17,14,15,5,6,8,9,3,13,7,4,2,1/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,14.3,17.1,18.3/rA:42S3O1CCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s3;s1;s5s7;s6s7;s4;s4;s4;s1;s13;s13;s14;s15;s16s17;s3;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.679410 0.000000 4.102960 4.639070 0.000000 5.304798 5.700748 1.578127 0.000000 3.437617 3.464608 1.553262 2.626296 0.000000 3.432575 4.489679 1.553726 2.622952 2.521405 0.000000 2.037491 2.943144 3.004982 4.527552 2.570312 2.566831 0.000000 2.863285 2.950862 2.583998 4.004005 1.548193 2.988124 1.526461 0.000000 2.901915 4.166795 2.564526 3.986508 2.981057 1.546916 1.533231 2.583603 0.000000 6.318525 6.987209 2.563085 1.555869 3.971962 3.092526 5.393356 5.139323 4.453460 0.000000 5.199110 5.498545 2.598340 1.553185 3.184444 3.141139 5.030484 4.630102 4.602509 2.528637 0.000000 6.281319 6.335369 2.561941 1.555418 3.056479 3.971444 5.381327 4.454231 5.120769 2.508668 2.528112 0.000000 1.904901 2.814426 5.683610 7.030951 5.062473 4.858226 2.936594 4.049906 3.825568 7.910765 7.051142 8.004031 0.000000 2.821361 2.934090 6.614723 7.964801 5.728094 6.012429 3.827300 4.596718 4.991611 8.985527 7.969698 8.764750 1.404722 0.000000 2.896195 4.144691 6.222013 7.577011 5.911546 5.133356 3.543310 4.921478 3.963639 8.220121 7.661733 8.696235 1.408344 2.468066 0.000000 4.151434 4.334588 7.880709 9.280074 7.053551 7.200328 4.973436 5.823199 6.038390 10.228491 9.333183 10.095247 2.421867 1.414202 2.838747 0.000000 4.203880 5.227390 7.556772 8.952362 7.203374 6.489477 4.760085 6.081917 5.226186 9.567820 9.074539 10.037052 2.425279 2.839467 1.415797 2.454679 0.000000 4.698299 5.302536 8.291382 9.717843 7.697393 7.403265 5.358704 6.465313 6.135526 10.487815 9.823040 10.668770 2.794867 2.452799 2.453297 1.415451 1.415437 0.000000 4.780671 5.338999 1.115855 2.164775 2.165845 2.163738 3.262301 2.786192 2.745847 2.712495 3.519808 2.748178 6.144413 7.047294 6.591153 8.227368 7.842846 8.577604 0.000000 3.040766 2.888766 2.195666 2.910366 1.107617 2.792781 2.905208 2.168214 3.394724 4.346830 2.884041 3.472246 4.850307 5.486645 5.799420 6.876822 7.128724 7.590137 3.093248 0.000000 4.389990 4.094423 2.201533 2.841584 1.104717 3.495791 3.495523 2.162505 3.983406 4.249790 3.502549 2.662073 5.960076 6.464933 6.889202 7.778603 8.133479 8.522514 2.525791 1.774023 0.000000 4.380915 5.553288 2.205801 2.827892 3.498356 1.105029 3.502966 4.008101 2.168569 2.696983 3.413455 4.264762 5.661803 6.901380 5.713985 8.014131 7.024390 8.066622 2.538767 3.804521 4.366244 0.000000 3.003542 4.060919 2.187706 2.912089 2.767020 1.108561 2.873489 3.353781 2.180313 3.549998 2.840890 4.323179 4.602779 5.762783 4.955742 7.004570 6.362300 7.258377 3.086143 2.578077 3.787605 1.778208 0.000000 2.508332 3.345248 4.004725 5.561718 3.535637 3.535670 1.103587 2.196728 2.203914 6.351942 6.130551 6.343831 2.619037 3.361598 3.104675 4.301386 4.104843 4.610144 4.070492 3.916235 4.334989 4.350764 3.889791 0.000000 3.843261 3.948187 2.928664 4.343759 2.194066 3.510283 2.141184 1.110001 2.966035 5.324704 5.259822 4.582098 4.750344 5.227384 5.494348 6.315040 6.536604 6.894632 2.687838 3.085414 2.450370 4.375730 4.131132 2.452966 0.000000 2.835031 2.328572 3.526291 4.800566 2.180245 3.933538 2.154867 1.108614 3.502207 6.071959 5.217291 5.101794 3.888674 4.111357 4.994720 5.358868 6.060015 6.211597 3.822978 2.422110 2.528144 5.001611 4.082928 2.553416 1.790856 0.000000 2.978595 4.515160 3.529901 4.810583 3.977043 2.198180 2.188464 3.527954 1.108959 5.113117 5.236506 6.075841 3.539024 4.854270 3.322229 5.765693 4.559775 5.643761 3.771776 4.206136 5.024386 2.509109 2.510985 2.560473 3.962669 4.307666 0.000000 3.883853 5.031278 2.842881 4.260255 3.430786 2.178930 2.142403 2.926598 1.111175 4.511788 5.178348 5.240386 4.569555 5.652082 4.585667 6.579508 5.695030 6.596585 2.565058 4.106663 4.259054 2.474265 3.091607 2.479724 2.883346 3.934127 1.773361 0.000000 6.109724 6.998040 2.886561 2.223415 4.358238 2.821028 5.338400 5.391487 4.195754 1.104872 2.770511 3.496526 7.621069 8.800470 7.779959 9.997918 9.118657 10.138580 3.168221 4.610348 4.867471 2.130360 3.164638 6.279677 5.681522 6.348646 4.637416 4.345569 0.000000 7.249459 7.819210 3.529552 2.198788 4.801832 4.133563 6.436695 6.087992 5.541398 1.106343 2.794023 2.698957 8.908640 9.964075 9.248824 11.236425 10.611916 11.527784 3.701059 5.079410 4.927595 3.724639 4.449839 7.418924 6.279322 6.959425 6.177267 5.617189 1.780274 0.000000 6.690727 7.394632 2.771273 2.210771 4.212222 3.377728 5.452521 5.177315 4.471761 1.107372 3.506474 2.796774 8.144491 9.205626 8.392721 10.388024 9.679697 10.599770 2.452900 4.825333 4.413031 2.923356 4.106520 6.296814 5.133444 6.182463 5.187083 4.255026 1.790527 1.788283 0.000000 4.786905 4.785446 2.859062 2.214919 2.860016 3.496929 4.861585 4.304243 4.771826 3.510159 1.104927 2.813693 6.687725 7.457982 7.472671 8.855874 8.869717 9.482357 3.863120 2.269475 3.092091 4.051380 3.049837 5.951277 5.050432 4.675804 5.443776 5.453411 3.804270 3.809746 4.383964 0.000000 4.883748 5.449272 2.889855 2.215555 3.609919 2.841631 4.924370 4.861965 4.318253 2.783870 1.105391 3.509158 6.669470 7.702735 7.138865 9.024042 8.552071 9.397636 3.865874 3.210428 4.193268 2.973907 2.292039 6.010189 5.582597 5.484923 4.738983 5.008649 2.567600 3.159967 3.799474 1.788469 0.000000 6.271536 6.498065 3.555899 2.194715 4.170638 4.157070 6.128859 5.664878 5.655325 2.767663 1.106532 2.737503 8.133050 9.038382 8.735137 10.409283 10.150058 10.908002 4.343379 3.881524 4.306002 4.261638 3.876766 7.226682 6.235353 6.224403 6.267178 6.169726 3.094930 2.574481 3.799204 1.784150 1.783019 0.000000 6.625894 6.717666 2.752382 2.210767 3.283765 4.220630 5.411577 4.427795 5.147856 2.817446 3.505185 1.107395 8.210329 8.946754 8.856275 10.217528 10.139459 10.757499 2.477679 3.985023 2.784975 4.468232 4.808519 6.258664 4.282275 5.144707 6.164386 5.038336 3.855812 3.120241 2.652508 3.810124 4.384062 3.784599 0.000000 7.230275 7.283241 3.526148 2.197843 4.115057 4.799939 6.428864 5.548317 6.066674 2.679651 2.812539 1.106329 8.997314 9.784317 9.663612 11.129561 11.025178 11.692895 3.712858 4.401188 3.713721 4.928888 5.071337 7.412158 5.685263 6.173938 6.962342 6.185030 3.695917 2.395358 3.060328 3.233250 3.806138 2.565900 1.788719 0.000000 6.055694 5.826055 2.901722 2.220653 2.805420 4.349041 5.340733 4.220639 5.384021 3.492837 2.749600 1.104196 7.807028 8.421265 8.655204 9.778868 9.980909 10.484217 3.246851 3.059772 2.152338 4.868512 4.549350 6.291928 4.440761 4.647397 6.368036 5.619663 4.382115 3.697368 3.845211 2.582072 3.801315 3.017276 1.790049 1.781190 0.000000 2.866212 2.333912 6.503221 7.778949 5.409333 6.128258 3.943893 4.357320 5.278293 8.943206 7.727485 8.432278 2.156292 1.097981 3.442599 2.213735 3.936375 3.467134 6.986278 5.089276 6.016659 7.112691 5.838820 3.642875 5.039079 3.648448 5.339970 5.970094 8.868343 9.870833 9.205315 7.089849 7.580533 8.764072 8.649958 9.442564 7.963591 0.000000 3.043630 4.564987 5.833984 7.117578 5.794364 4.565531 3.494425 4.984893 3.472669 7.590315 7.212004 8.356347 2.188621 3.460708 1.096392 3.935036 2.185100 3.448513 6.202780 5.715478 6.839770 4.979864 4.404006 3.255189 5.554620 5.277165 2.609747 4.102733 7.045220 8.611470 7.768933 7.168435 6.592454 8.257933 8.532427 9.271512 8.441346 4.339743 0.000000 4.997567 4.872657 8.689628 10.078588 7.735721 8.126498 5.813204 6.482535 6.987679 11.104231 10.120705 10.791623 3.417815 2.176852 3.934358 1.095634 3.446842 2.181122 9.024353 7.544582 8.362419 8.987203 7.928538 5.126542 6.929017 5.877333 6.793785 7.500214 10.933606 12.097809 11.259226 9.565411 9.875992 11.184026 10.901039 11.833571 10.393124 2.557587 5.030612 0.000000 5.073673 6.234312 8.162399 9.537333 7.975643 6.983585 5.486505 6.889958 5.709248 10.004553 9.693374 10.693731 3.421472 3.935101 2.178018 3.447518 1.095653 2.182161 8.394387 7.947140 8.939931 7.373182 6.900975 4.831766 7.283424 6.980401 4.906108 6.082349 9.472046 11.051593 10.076978 9.586789 9.099620 10.751924 10.769892 11.657776 10.727028 5.031920 2.513057 4.351940 0.000000 5.793815 6.347912 9.343563 10.786409 8.757680 8.444501 6.392125 7.484935 7.136759 11.526136 10.913021 11.730216 3.890586 3.444300 3.444513 2.179770 2.178741 1.095719 9.585852 8.673924 9.562884 9.070927 8.324541 5.582446 7.848178 7.214389 6.610342 7.527176 11.161893 12.575507 11.604698 10.578023 10.476852 11.998490 11.787065 12.761540 11.549174 4.378597 4.352170 2.510746 2.510776 0.000000 C16H24OS 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 0 240.23559999999986 AuxInfo=1/0/N:10,11,12,18,16,17,14,15,5,6,8,9,3,13,7,4,2,1/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,14.3,17.1,18.3/rA:42S3O1CCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s3;s1;s5s7;s6s7;s4;s4;s4;s1;s13;s13;s14;s15;s16s17;s3;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0397973 0.1635624 0.1548566 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= 12880 NPrTT= 63284 LenC2= 11303 LenP2D= 35535. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.09D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 225 225 225 226 227 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1095.67996220093 -1094.84961991132 0.830342289612 -1095.62047117357 -0.770851262256 -1096.21973564501 -0.599264471432 -1096.27247185706 -0.052736212054 -1096.27469979324 -0.002227936182 -1096.28052992197 -0.005830128723 -1096.28181039048 -0.001280468520 -1096.28204066472 -0.000230274232 -1096.28207095455 -0.000030289830 -1096.28207557203 -0.000004617484 -1096.28223541946 -0.000159847434 -1096.28223585204 -0.000000432580 -1096.28223571481 0.000000137235 -1096.28223615888 -0.000000444074 -1096.28223627036 -0.000000111477 -1096.28223627237 -0.000000002010 -1096.28223627263 -0.000000000258 -1096.28223627264 -0.000000000015 -1096.28223627265 -0.000000000005 -1096.28223627 20 1.091361756991e+03 -5.509346471161e+03 1.850825250936e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907419. IVT= 188950 IEndB= 188950 NGot= 939524096 MDV= 548272586 LenX= 548272586 LenY= 548216449 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= 27966 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523436 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397730752. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 3.45D+02 8.69D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 2.16D+02 3.80D+00. 126 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 7.53D-01 1.33D-01. 126 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 2.28D-04 1.42D-03. 64 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 2.40D-08 1.83D-05. 6 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 1.84D-12 1.16D-07. 2 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 8.00D-16 3.26D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 576 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 264.611 -4.251 183.833 2.728 0.353 135.982 386.114 -5.931 402.646 7.314 -15.712 254.055 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3499.600S 2018-04-11T16:44:04.000+02:00 -88.17212 -18.72037 -9.93904 -9.93454 -9.92595 -9.92145 -9.91856 -9.91810 -9.91405 -9.90946 -9.90857 -9.89618 -9.89288 -9.89243 -9.88225 -9.87738 -9.87565 -9.87430 -7.76902 -5.78984 -5.78736 -5.78190 -0.86770 -0.78941 -0.76597 -0.73160 -0.70046 -0.68785 -0.67408 -0.66532 -0.62020 -0.60963 -0.60893 -0.55931 -0.55141 -0.55019 -0.53546 -0.49033 -0.47268 -0.46661 -0.43725 -0.41797 -0.41513 -0.40243 -0.39817 -0.39526 -0.38656 -0.38274 -0.37860 -0.37695 -0.36763 -0.34965 -0.34459 -0.33784 -0.32705 -0.32266 -0.32005 -0.31560 -0.31361 -0.30873 -0.30734 -0.30175 -0.29703 -0.28619 -0.28286 -0.26437 -0.25349 -0.25180 -0.23909 -0.23472 -0.19595 -0.17652 -0.05713 -0.05046 -0.01945 -0.01237 -0.00207 0.07529 0.07811 0.09003 0.09923 0.10142 0.10720 0.11150 0.11654 0.12006 0.12178 0.12432 0.12833 0.13005 0.13281 0.13964 0.15272 0.15549 0.16002 0.16365 0.16887 0.17247 0.17435 0.18773 0.18898 0.19345 0.19672 0.20217 0.20341 0.21021 0.21511 0.22257 0.22478 0.22604 0.23839 0.24326 0.25310 0.26528 0.26674 0.27078 0.27839 0.28409 0.29355 0.30714 0.31045 0.31575 0.31854 0.32250 0.33133 0.33591 0.34076 0.34513 0.34840 0.35510 0.35865 0.36227 0.37121 0.38213 0.39085 0.39548 0.39655 0.40546 0.40692 0.40856 0.41689 0.42195 0.42604 0.43863 0.44630 0.45759 0.46329 0.46988 0.48188 0.49964 0.51130 0.52949 0.53192 0.54020 0.55279 0.56301 0.57833 0.58839 0.59734 0.60342 0.61910 0.63109 0.64749 0.65705 0.69349 0.71386 0.73166 0.74621 0.75417 0.76648 0.78074 0.81349 0.84194 0.86359 0.88384 0.89620 0.90050 0.94289 0.95594 0.96258 0.96960 0.98161 0.98578 1.01163 1.01983 1.02440 1.05261 1.05494 1.06393 1.08168 1.08605 1.10290 1.10635 1.11490 1.13866 1.14055 1.14930 1.15702 1.16682 1.20987 1.21921 1.23732 1.25150 1.26830 1.27859 1.31650 1.32478 1.33229 1.33487 1.36994 1.47507 1.47720 1.48698 1.58176 5.10762 5.18533 5.22860 7.50189 22.28459 22.45252 22.52827 22.54289 22.55127 22.61615 22.62965 22.63470 22.65549 22.65605 22.65980 22.67984 22.69340 22.71196 22.71828 22.76540 41.47363 191.75726 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 S O 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 H H 0.598807 -0.616678 0.046150 0.328123 -0.485370 -0.476273 -0.387607 -0.467985 -0.433284 -0.745648 -0.756446 -0.748740 -0.131335 -0.253368 -0.249144 -0.211870 -0.215614 -0.228209 0.169236 0.236258 0.217448 0.216157 0.215050 0.294979 0.216793 0.278340 0.208915 0.217183 0.212967 0.210357 0.208578 0.227268 0.217860 0.207416 0.208326 0.208259 0.222160 0.306783 0.235238 0.235150 0.231985 0.231784 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 S O C C C C C C C C C C C C C C C C 0.598807 -0.616678 0.215387 0.328123 -0.031664 -0.045066 -0.092628 0.027147 -0.007186 -0.113746 -0.103903 -0.109995 -0.131335 0.053414 -0.013906 0.023280 0.016372 0.003575 0.00000 -1.46796180e-01 1.54011657e+00 -7.46982475e-01 2.64611161e+02 -4.25082936e+00 1.83832667e+02 2.72790532e+00 3.53008591e-01 1.35982012e+02 -16.0980 -9.1175 -0.0012 -0.0012 -0.0011 5.4905 22.7190 32.4680 35.7960 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.6750 27.8554 35.5375 52.3420 71.9466 136.8903 142.6645 168.5292 181.2561 207.0127 229.4264 234.3943 244.8330 262.7689 270.0438 283.9761 307.8746 324.2824 341.7849 370.5908 378.5698 403.3170 415.8601 425.3117 432.1844 458.7126 463.4049 486.4646 515.4796 606.1883 649.5243 660.6567 701.2020 752.9292 758.1070 773.7436 791.7273 808.7996 850.1083 856.3436 912.0097 914.0046 918.5675 922.8285 926.6691 930.1428 936.7250 980.0646 984.4282 988.6087 1006.1943 1010.2590 1012.5598 1018.4033 1043.6617 1050.3901 1072.9081 1078.5294 1081.9322 1103.1498 1148.2418 1162.0922 1169.3292 1175.1223 1182.6378 1191.3475 1228.4508 1238.3706 1247.4726 1277.3861 1295.9565 1298.5038 1308.8593 1322.5100 1333.2826 1340.6750 1348.0686 1370.4720 1374.2886 1377.5454 1382.1523 1402.3166 1429.2228 1430.7934 1451.8528 1455.2408 1458.8827 1465.1838 1466.4731 1472.3357 1477.9386 1485.4938 1489.0502 1498.7849 1582.7175 1597.5622 2914.8356 2954.3092 2961.8038 2965.1446 2969.2211 2976.4785 2980.2054 2987.6977 3010.4566 3019.4379 3047.7375 3050.2600 3054.6445 3055.5904 3060.5112 3065.3448 3069.7423 3076.5934 3080.0923 3117.0345 3124.1361 3135.1065 3148.2809 3164.9341 4.6821 2.7504 4.1521 3.9152 5.0782 2.8668 3.5327 4.5116 1.5917 4.2125 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