Gaussian 09 GINC-KIMIK2072 CBGUSER 000200895 EM64L-G09RevD.01 4-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 242.16539999999986 1 1 AuxInfo=1/0/N:10,7,8,17,14,18,5,6,9,11,19,16,12,15,13,4,1,3,2/E:(2,3)(7,8)/CRV:4.3,5.3,6.3,13.3,14.3,15.3,16.4/rA:41OOON4CCCCCCCC3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s4;s1s9;s1;s2s12;s12;s3s13;s2;s14;s15s17;s3s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s14;s16;s16;s19;s19;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4470.inp" -scrdir="/scratch/" chk=000200895.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000200895 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 15 16 16 16 17 17 18 19 19 11 12 13 16 15 19 5 6 9 10 7 20 21 8 22 23 8 24 25 26 27 11 28 29 30 31 32 33 34 13 14 15 17 35 18 19 36 37 18 40 41 38 39 1.4534 1.3929 1.3983 1.4626 1.3768 1.4551 1.5371 1.5383 1.5259 1.5115 1.529 1.1182 1.1174 1.5342 1.1096 1.1134 1.5386 1.1096 1.1072 1.1074 1.1092 1.5306 1.1151 1.1225 1.1035 1.1126 1.1063 1.1074 1.1099 1.4071 1.3984 1.4111 1.4008 1.0904 1.403 1.5238 1.103 1.1061 1.3941 1.0937 1.0918 1.1079 1.1061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 13 15 5 5 5 6 6 9 4 4 4 7 7 20 4 4 4 8 8 22 5 5 5 8 8 24 6 6 6 7 7 26 4 4 4 11 11 28 4 4 4 30 30 31 1 1 1 9 9 33 1 1 13 2 2 12 12 12 17 3 3 13 2 2 2 19 19 36 14 14 18 15 15 17 3 3 3 16 16 38 1 2 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 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 12 16 19 6 9 10 9 10 10 7 20 21 20 21 21 8 22 23 22 23 23 8 24 25 24 25 25 7 26 27 26 27 27 11 28 29 28 29 29 30 31 32 31 32 32 9 33 34 33 34 34 13 14 14 12 15 15 17 35 35 13 18 18 19 36 37 36 37 37 18 40 40 17 41 41 16 38 39 38 39 39 116.0249 112.7779 113.8804 105.0592 111.7013 109.9678 110.3318 109.753 109.9235 106.2242 109.5485 110.419 112.028 113.9026 104.741 106.0001 111.0764 109.8574 112.571 110.6296 106.7431 107.2007 110.6349 111.6776 111.2064 111.0531 105.1332 107.0621 111.5587 110.7399 111.1045 111.2067 105.2396 113.3519 109.6315 108.7937 110.0077 108.1245 106.6968 112.0702 110.8352 110.9977 107.7801 107.793 107.1593 103.9195 111.3141 106.5853 114.2312 110.9209 109.5092 123.9013 115.1875 120.7522 119.3625 122.1918 118.4385 119.5766 119.4902 120.932 122.3195 116.4305 121.2202 110.3074 102.5145 107.3441 113.1066 111.9206 111.0974 120.9935 119.3945 119.6051 118.947 119.4291 121.6228 109.933 102.1035 107.5914 113.5062 112.7792 110.2485 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 11 11 16 16 13 13 13 19 19 15 15 15 6 6 6 9 9 9 10 10 10 5 5 5 9 9 9 10 10 10 5 5 5 6 6 6 10 10 10 5 5 5 6 6 6 9 9 9 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 4 4 4 28 28 28 29 29 29 1 1 14 14 1 1 13 13 2 2 12 12 12 12 35 35 3 3 13 13 2 2 2 36 36 36 37 37 37 14 14 40 40 1 1 1 1 1 2 2 2 2 2 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 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 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 11 11 11 12 12 13 13 16 16 16 15 15 19 19 19 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 18 18 18 18 9 33 34 13 14 12 15 19 36 37 13 18 16 38 39 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 11 28 29 11 28 29 11 28 29 30 31 32 30 31 32 30 31 32 8 24 25 8 24 25 8 24 25 7 26 27 7 26 27 7 26 27 6 26 27 6 26 27 6 26 27 1 33 34 1 33 34 1 33 34 2 15 2 15 17 35 17 35 3 18 3 18 18 40 18 40 17 41 17 41 3 38 39 3 38 39 3 38 39 15 41 15 41 154.4158 31.0091 -88.3475 -54.0333 130.5312 -164.8937 16.1011 -45.6653 -166.3807 76.5158 16.1588 -165.8078 -45.6888 -166.4645 77.4753 28.1831 -93.0037 152.1427 147.8092 26.6224 -88.2312 -89.8595 148.9537 34.1001 -28.3221 -150.8992 91.2326 -148.8566 88.5663 -29.3019 89.8657 -32.7115 -150.5796 58.4709 -178.1843 -61.8502 174.9378 -61.7173 54.6168 -63.8859 59.4589 175.7931 179.8073 -59.7374 59.2223 64.708 -174.8367 -55.877 -56.8149 63.6404 -177.3999 -17.2989 -138.7115 104.5528 102.2823 -19.1303 -135.866 -139.0616 99.5258 -17.2099 17.7767 -103.9751 139.1642 139.3996 17.6478 -99.2128 -101.2706 136.9776 20.117 -0.3156 121.7212 -121.4082 120.7367 -117.2265 -0.356 -122.5576 -0.5207 116.3498 -76.1736 45.3065 169.6481 160.6885 -77.8314 46.5101 44.5265 166.0066 -69.6518 3.8482 -177.1093 179.0412 -1.9162 175.1205 -4.4817 -0.4713 179.9264 -0.1138 -178.0545 -179.1278 2.9315 1.9484 -179.0019 -178.4552 0.5945 -179.5759 0.7931 -1.5193 178.8497 61.7465 175.3843 -58.3177 175.8944 -70.4678 55.8302 -57.6964 55.9414 -177.7606 -0.958 178.6646 179.9943 -0.3831 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 246 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 63300 LenC2= 11483 LenP2D= 37099. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 4.57D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00281 0.00425 0.00540 0.00631 0.00930 0.01384 0.01453 0.01847 0.01935 0.01980 0.02007 0.02024 0.02072 0.02092 0.02099 0.02117 0.02132 0.02204 0.02295 0.03852 0.04099 0.04384 0.04517 0.04824 0.04871 0.04915 0.05015 0.05150 0.05279 0.05462 0.05505 0.05550 0.05675 0.05829 0.05885 0.05981 0.06436 0.06728 0.07196 0.07246 0.07331 0.07356 0.07805 0.08573 0.08935 0.09390 0.10238 0.11030 0.11344 0.11416 0.11669 0.12086 0.12674 0.13048 0.13753 0.15611 0.15987 0.15994 0.16001 0.16145 0.16247 0.17567 0.19986 0.20340 0.20415 0.21302 0.22167 0.23703 0.24525 0.24908 0.25112 0.26837 0.26969 0.27726 0.28637 0.28824 0.29030 0.29623 0.30783 0.31159 0.31404 0.31621 0.31814 0.32065 0.32317 0.32400 0.32551 0.32638 0.32695 0.32747 0.32838 0.32876 0.32932 0.32963 0.33018 0.33029 0.33283 0.33331 0.33612 0.34039 0.34413 0.34605 0.34767 0.35320 0.36228 0.38745 0.39844 0.41568 0.42775 0.43893 0.44872 0.45764 0.46267 0.46831 0.47774 0.53222 RFO step: Lambda=-3.18515556D-08. 1 2 0.00093248 0.00000029 0.00000050 0.00000048 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 2.78216 2.69995 2.68880 2.81615 2.66155 2.79340 2.93287 2.92391 2.91202 2.88194 2.91341 2.08360 2.07364 2.92083 2.08175 2.08474 2.96135 2.08172 2.08324 2.08238 2.08147 2.88422 2.08793 2.08478 2.08213 2.08115 2.07801 2.08916 2.09515 2.67838 2.65791 2.68601 2.67434 2.06672 2.66667 2.89074 2.08151 2.08994 2.66280 2.06676 2.06659 2.08050 2.09172 2.01086 1.96487 1.98189 1.78242 1.97653 1.92328 1.91404 1.92326 1.93840 1.82799 1.85449 1.89727 1.95675 2.02958 1.88852 1.84296 1.90011 1.85798 2.00194 1.95115 1.90286 1.84876 1.91871 1.94383 1.95063 1.93794 1.86530 1.84545 1.94512 1.91765 1.93896 1.95027 1.86768 2.00793 1.86727 1.85242 1.90498 1.92756 1.90021 1.89913 1.90809 1.89865 1.92337 1.91121 1.92304 1.87111 1.92855 1.92604 1.96696 1.87995 1.89082 2.09731 2.07270 2.11114 2.06960 2.13640 2.07707 2.08286 2.07772 2.12255 2.12921 2.05507 2.09876 1.91884 1.84282 1.89727 1.94824 1.93028 1.92389 2.10349 2.09105 2.08856 2.09216 2.06709 2.12391 1.91769 1.84265 1.90779 1.94399 1.93455 1.91479 3.09854 0.94891 -1.14192 -1.16311 2.04630 -2.87469 0.25060 -0.79971 -2.90363 1.31553 0.25797 -2.90212 -0.80983 -2.90797 1.31666 0.68195 -1.39194 2.86231 2.73856 0.66468 -1.36426 -1.36149 2.84780 0.81887 -0.64927 -2.80711 1.42711 -2.75002 1.37533 -0.67364 1.39419 -0.76365 -2.81261 1.35497 -2.80905 -0.78211 -2.94994 -0.83077 1.19617 -0.81998 1.29918 -2.95706 3.11666 -1.06513 1.03557 1.16280 -3.01899 -0.91829 -0.96179 1.13961 -3.04288 -0.45907 -2.56928 1.64984 1.54437 -0.56584 -2.62990 -2.55321 1.61977 -0.44430 0.37159 -1.73722 2.47883 2.46362 0.35481 -1.71233 -1.64181 2.53257 0.46543 0.05513 2.16794 -2.03074 2.14455 -2.02583 0.05868 -2.05760 0.05521 2.13972 -1.01185 1.11389 -3.08461 -3.11039 -0.98466 1.10003 1.08433 -3.07312 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-0.00053 -0.00061 -0.00057 0.00044 0.00049 0.00048 0.00043 0.00048 0.00047 0.00044 0.00049 0.00049 -0.00014 -0.00006 -0.00005 -0.00005 0.00002 0.00004 -0.00006 0.00001 0.00003 -0.00004 -0.00006 0.00005 0.00003 0.00007 0.00004 -0.00002 -0.00004 -0.00008 -0.00006 -0.00006 -0.00004 0.00002 -0.00008 0.00005 -0.00005 0.00007 0.00006 0.00005 0.00004 0.00001 0.00002 -0.00006 -0.00002 -0.00001 -0.00009 -0.00003 -0.00002 -0.00009 -0.00004 -0.00003 0.00006 0.00007 2.78210 2.69970 2.68887 2.81612 2.66158 2.79332 2.93278 2.92399 2.91193 2.88195 2.91338 2.08360 2.07366 2.92084 2.08176 2.08472 2.96131 2.08172 2.08324 2.08239 2.08149 2.88425 2.08793 2.08477 2.08212 2.08115 2.07800 2.08914 2.09516 2.67841 2.65793 2.68596 2.67434 2.06673 2.66667 2.89078 2.08152 2.08993 2.66279 2.06676 2.06660 2.08050 2.09172 2.01111 1.96491 1.98186 1.78248 1.97652 1.92332 1.91403 1.92323 1.93837 1.82797 1.85449 1.89726 1.95678 2.02961 1.88849 1.84294 1.90001 1.85802 2.00190 1.95127 1.90286 1.84874 1.91871 1.94382 1.95065 1.93797 1.86529 1.84550 1.94512 1.91760 1.93899 1.95023 1.86768 2.00790 1.86727 1.85249 1.90488 1.92758 1.90026 1.89909 1.90811 1.89862 1.92337 1.91119 1.92308 1.87106 1.92856 1.92605 1.96711 1.87981 1.89083 2.09737 2.07278 2.11101 2.06948 2.13641 2.07718 2.08292 2.07774 2.12249 2.12919 2.05510 2.09874 1.91883 1.84282 1.89730 1.94820 1.93029 1.92391 2.10352 2.09101 2.08857 2.09212 2.06711 2.12394 1.91770 1.84267 1.90787 1.94397 1.93450 1.91478 3.09910 0.94931 -1.14155 -1.16245 2.04688 -2.87484 0.25047 -0.79953 -2.90339 1.31574 0.25824 -2.90187 -0.81006 -2.90818 1.31642 0.68201 -1.39191 2.86238 2.73863 0.66471 -1.36418 -1.36145 2.84782 0.81892 -0.64903 -2.80675 1.42750 -2.74979 1.37568 -0.67326 1.39449 -0.76323 -2.81217 1.35493 -2.80923 -0.78219 -2.94993 -0.83091 1.19613 -0.82004 1.29898 -2.95716 3.11690 -1.06488 1.03587 1.16297 -3.01882 -0.91807 -0.96156 1.13984 -3.04259 -0.45938 -2.56959 1.64956 1.54407 -0.56615 -2.63018 -2.55350 1.61947 -0.44456 0.37116 -1.73773 2.47835 2.46303 0.35415 -1.71296 -1.64234 2.53196 0.46486 0.05557 2.16843 -2.03026 2.14497 -2.02535 0.05915 -2.05715 0.05571 2.14021 -1.01198 1.11383 -3.08465 -3.11044 -0.98464 1.10007 1.08427 -3.07310 -0.98840 0.01864 -3.10724 3.09099 -0.03489 3.07505 -0.05657 0.00175 -3.12987 0.04074 -3.08188 -3.11721 0.04336 0.02353 -3.13221 -3.12830 -0.00085 3.14094 0.00611 -0.01884 3.12952 1.10165 3.13719 -1.00887 3.14064 -1.10701 1.03012 -0.99372 1.04182 -3.10424 -0.01499 3.11961 3.14073 -0.00785 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000008 0.003950 0.000933 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.166986e-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 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 15 16 16 16 17 17 18 19 19 11 12 13 16 15 19 5 6 9 10 7 20 21 8 22 23 8 24 25 26 27 11 28 29 30 31 32 33 34 13 14 15 17 35 18 19 36 37 18 40 41 38 39 1.4723 1.4288 1.4229 1.4902 1.4084 1.4782 1.552 1.5473 1.541 1.5251 1.5417 1.1026 1.0973 1.5456 1.1016 1.1032 1.5671 1.1016 1.1024 1.1019 1.1015 1.5263 1.1049 1.1032 1.1018 1.1013 1.0996 1.1055 1.1087 1.4173 1.4065 1.4214 1.4152 1.0937 1.4111 1.5297 1.1015 1.1059 1.4091 1.0937 1.0936 1.101 1.1069 -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 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 11 13 15 5 5 5 6 6 9 4 4 4 7 7 20 4 4 4 8 8 22 5 5 5 8 8 24 6 6 6 7 7 26 4 4 4 11 11 28 4 4 4 30 30 31 1 1 1 9 9 33 1 1 13 2 2 12 12 12 17 3 3 13 2 2 2 19 19 36 14 14 18 15 15 17 3 3 3 16 16 38 1 2 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 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 12 16 19 6 9 10 9 10 10 7 20 21 20 21 21 8 22 23 22 23 23 8 24 25 24 25 25 7 26 27 26 27 27 11 28 29 28 29 29 30 31 32 31 32 32 9 33 34 33 34 34 13 14 14 12 15 15 17 35 35 13 18 18 19 36 37 36 37 37 18 40 40 17 41 41 16 38 39 38 39 39 115.2138 112.5787 113.5542 102.1253 113.247 110.1958 109.6665 110.1946 111.0622 104.7363 106.2544 108.7056 112.1133 116.2862 108.2044 105.5937 108.8681 106.4543 114.7027 111.7927 109.0259 105.9264 109.934 111.3733 111.7631 111.0355 106.874 105.7364 111.4473 109.8731 111.0942 111.7424 107.0103 115.0456 106.9864 106.1361 109.1474 110.4413 108.8738 108.8119 109.3254 108.7845 110.2009 109.5044 110.182 107.2068 110.498 110.3541 112.6987 107.7131 108.3361 120.1669 118.757 120.9596 118.5793 122.4068 119.0074 119.3394 119.0447 121.6134 121.9948 117.7466 120.25 109.9415 105.586 108.7056 111.6258 110.5971 110.2309 120.5213 119.8084 119.6655 119.8721 118.4357 121.691 109.8758 105.5759 109.3085 111.3826 110.8418 109.7097 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 11 11 16 16 13 13 13 19 19 15 15 15 6 6 6 9 9 9 10 10 10 5 5 5 9 9 9 10 10 10 5 5 5 6 6 6 10 10 10 5 5 5 6 6 6 9 9 9 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 4 4 4 28 28 28 29 29 29 1 1 14 14 1 1 13 13 2 2 12 12 12 12 35 35 3 3 13 13 2 2 2 36 36 36 37 37 37 14 14 40 1 1 1 1 1 2 2 2 2 2 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 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 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 11 11 11 12 12 13 13 16 16 16 15 15 19 19 19 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 18 18 18 9 33 34 13 14 12 15 19 36 37 13 18 16 38 39 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 11 28 29 11 28 29 11 28 29 30 31 32 30 31 32 30 31 32 8 24 25 8 24 25 8 24 25 7 26 27 7 26 27 7 26 27 6 26 27 6 26 27 6 26 27 1 33 34 1 33 34 1 33 34 2 15 2 15 17 35 17 35 3 18 3 18 18 40 18 40 17 41 17 41 3 38 39 3 38 39 3 38 39 15 41 15 177.5333 54.3688 -65.4272 -66.6413 117.2443 -164.7075 14.3584 -45.8202 -166.3655 75.3746 14.7806 -166.2791 -46.3997 -166.6145 75.4393 39.0729 -79.7521 163.9984 156.9082 38.0832 -78.1663 -78.0078 163.1672 46.9176 -37.2006 -160.8354 81.7675 -157.5647 78.8004 -38.5966 79.881 -43.7538 -161.1509 77.6339 -160.9468 -44.8115 -169.0191 -47.5998 68.5354 -46.9816 74.4377 -169.4271 178.5717 -61.0273 59.334 66.6233 -172.9757 -52.6143 -55.1064 65.2946 -174.344 -26.303 -147.2092 94.5288 88.4859 -32.4202 -150.6823 -146.2881 92.8058 -25.4563 21.2906 -99.5352 142.0265 141.155 20.3293 -98.1091 -94.0688 145.1054 26.6671 3.1589 124.214 -116.3526 122.8734 -116.0715 3.3619 -117.8915 3.1636 122.5969 -57.9745 63.8213 -176.7349 -178.2125 -56.4167 63.027 62.1276 -176.0766 -56.6329 1.0703 -178.028 177.0978 -2.0005 176.1836 -3.2436 0.1011 -179.3261 2.3389 -176.5755 -178.599 2.4866 1.3467 -179.4579 -179.2413 -0.046 179.9583 0.3465 -1.0821 179.3062 63.1194 179.7464 -57.8009 179.9466 -63.4264 59.0263 -56.9342 59.6928 -177.8545 -0.8565 178.7423 179.9471 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 242.16539999999986 AuxInfo=1/0/N:10,7,8,17,14,18,5,6,9,11,19,16,12,15,13,4,1,3,2/E:(2,3)(7,8)/CRV:4.3,5.3,6.3,13.3,14.3,15.3,16.4/rA:41OOON4CCCCCCCC3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s4;s1s9;s1;s2s12;s12;s3s13;s2;s14;s15s17;s3s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s14;s16;s16;s19;s19;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.871443 0.000000 4.907915 2.892153 0.000000 3.030518 3.549438 6.384556 0.000000 2.768292 3.180414 5.696484 1.537145 0.000000 4.317839 5.035172 7.838142 1.538339 2.440912 0.000000 4.253294 4.385448 6.711044 2.452375 1.529040 2.471057 0.000000 5.004116 5.369751 7.956311 2.453831 2.469128 1.534187 1.538581 0.000000 2.350680 3.797858 6.524769 1.525924 2.534934 2.515185 3.752648 3.747191 0.000000 3.828691 3.216694 6.058705 1.511538 2.496887 2.494584 3.211943 3.209357 2.486993 0.000000 1.453443 2.908195 5.356628 2.553994 3.034959 3.899683 4.519455 4.922445 1.530639 3.040823 0.000000 1.392856 2.421739 3.701407 4.064790 3.525272 5.462224 4.949427 5.957862 3.612021 4.547239 2.414340 0.000000 2.471125 1.398293 2.442105 4.294679 3.704888 5.779038 5.010574 6.124996 4.207833 4.345385 3.033925 1.407140 0.000000 2.356566 3.706990 4.170156 5.295354 4.659956 6.591479 5.998560 7.051317 4.690848 5.914073 3.514192 1.398390 2.438820 0.000000 3.727997 2.459401 1.376768 5.675355 4.965488 7.143310 6.141737 7.372374 5.610923 5.633879 4.372997 2.421207 1.411062 2.794713 0.000000 4.291451 1.462570 2.439533 4.562074 4.077086 5.921550 4.936890 5.998180 5.097590 3.922441 4.339207 3.682679 2.382834 4.805883 2.743793 0.000000 3.650920 4.207293 3.640784 6.445573 5.684285 7.791630 6.934278 8.125392 5.974465 6.896771 4.721504 2.419005 2.809359 1.400827 2.409420 4.972278 0.000000 4.197155 3.740421 2.362932 6.621328 5.829948 8.047016 7.014866 8.283912 6.372133 6.794624 5.079854 2.809318 2.451894 2.432517 1.402998 4.133850 1.394113 0.000000 5.078406 2.451135 1.455141 5.911080 5.452259 7.339955 6.401119 7.495147 6.206616 5.268268 5.172046 4.142945 2.746681 4.980208 2.373813 1.523809 4.772481 3.646914 0.000000 2.239307 3.567221 5.843192 2.182500 1.118157 2.970129 2.206972 3.107917 2.564670 3.403857 2.928616 3.108917 3.673501 4.009724 4.898839 4.639639 5.129319 5.518506 5.858007 0.000000 2.671625 2.200050 4.621837 2.193183 1.117450 3.386403 2.229635 3.377939 3.036678 2.572977 3.014542 2.995046 2.813726 4.219872 4.000236 2.996675 5.057983 4.986908 4.361971 1.770546 0.000000 5.103207 5.566792 8.430447 2.196663 3.379540 1.109587 3.364092 2.211720 3.022248 2.571162 4.414008 6.236297 6.456669 7.427212 7.826564 6.370040 8.623235 8.813550 7.774182 4.011543 4.180719 0.000000 4.354689 5.662386 8.419411 2.183997 2.954722 1.113430 3.082666 2.190239 2.552870 3.407057 4.033975 5.635190 6.200510 6.606272 7.578416 6.700521 7.893743 8.333766 8.059383 3.085465 4.002970 1.784020 0.000000 4.574908 5.030223 7.086563 3.328725 2.182905 3.238020 1.109624 2.198550 4.411366 4.267892 5.120451 5.216086 5.413519 6.064101 6.442250 5.585888 6.958004 7.143759 6.975387 2.364733 2.846686 4.215214 3.556150 0.000000 4.877412 4.339971 6.460127 3.099204 2.194189 3.247306 1.107174 2.194757 4.511728 3.383772 5.108427 5.344885 5.115267 6.446874 6.111032 4.555504 7.221672 7.093103 6.038004 3.036622 2.410398 3.935039 4.039646 1.760272 0.000000 5.855308 5.774136 8.329160 3.094657 3.239966 2.197418 2.195578 1.107400 4.498760 3.371752 5.639125 6.723174 6.703247 7.896466 7.906543 6.188535 8.905811 8.927928 7.710026 4.058485 3.943523 2.387892 3.026642 2.930012 2.335076 0.000000 5.617131 6.319262 8.833462 3.333326 3.240169 2.188445 2.198229 1.109196 4.408747 4.266140 5.661686 6.632422 6.944098 7.598346 8.175551 6.990344 8.704266 8.978777 8.473386 3.592153 4.232423 2.828809 2.347539 2.341207 2.923970 1.761362 0.000000 3.315734 4.537817 7.291227 2.171476 3.498174 2.770883 4.549043 4.224067 1.115123 2.727828 2.180445 4.524828 5.058202 5.580080 6.443037 5.777249 6.857536 7.238079 6.840933 3.642316 3.996691 2.876680 2.757694 5.287577 5.268317 4.833369 4.864450 0.000000 2.439858 4.546029 7.113377 2.166106 2.787212 2.702063 3.869264 3.835210 1.122481 3.454454 2.161428 3.829004 4.703542 4.660676 6.065526 5.886229 6.025376 6.633777 6.978831 2.409286 3.497558 3.393166 2.291908 4.277068 4.806154 4.760160 4.235567 1.795190 0.000000 4.470786 4.016857 6.825131 2.180778 3.477865 2.803577 4.136359 3.798834 2.735220 1.103460 3.393733 5.272240 5.131806 6.615139 6.417211 4.721103 7.641167 7.571071 5.944859 4.283610 3.643480 2.461683 3.615265 5.191860 4.354237 3.850416 4.784750 2.506170 3.748091 0.000000 3.481246 2.255477 5.051132 2.172325 2.751349 3.473834 3.738975 4.099494 2.776009 1.112613 2.719997 3.904638 3.477607 5.300314 4.696355 2.969087 6.152554 5.918177 4.220708 3.559887 2.380526 3.661373 4.292817 4.722821 3.785139 4.306792 5.159288 3.139831 3.808577 1.790346 0.000000 4.652673 3.654835 6.321955 2.169582 2.746969 2.716574 2.951209 2.929690 3.461229 1.106307 4.058901 5.257245 4.884933 6.626030 6.068614 4.000245 7.514954 7.292916 5.440631 3.819722 2.780757 2.721217 3.790950 4.057413 2.813211 2.770771 4.033145 3.735877 4.308703 1.785391 1.785531 0.000000 2.123397 2.164371 4.685715 2.774947 3.249001 4.251040 4.692551 5.174114 2.227204 2.689201 1.107372 2.550288 2.622302 3.813693 3.915318 3.499589 4.796560 4.850483 4.287852 3.446345 2.911437 4.633436 4.638022 5.426022 5.057253 5.718892 6.058845 2.696787 3.114051 3.048529 2.019273 3.661406 0.000000 2.065228 3.758356 5.901465 3.507795 4.092615 4.699941 5.559661 5.857670 2.188110 3.966081 1.109852 2.879607 3.666580 3.659291 4.858022 5.180035 4.868264 5.376102 5.800999 3.848876 4.108322 5.119152 4.661710 6.109668 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2.181670 2.224359 1.101468 4.492400 4.181844 5.835135 7.314830 7.913298 8.215097 9.292309 8.306188 9.533931 10.019086 9.700929 3.417923 4.231091 2.834364 2.377611 2.384298 2.976645 1.771350 0.000000 3.376911 4.706113 7.373699 2.142471 3.482935 2.617042 4.498256 4.106585 1.104883 2.855176 2.157890 4.581412 5.150994 5.573245 6.502364 6.004106 6.844261 7.241965 6.913935 3.560608 3.966214 2.594249 2.595495 5.290117 5.132886 4.657189 4.738779 0.000000 2.682528 4.967019 7.464612 2.129938 2.657953 2.779351 3.909740 3.954669 1.103216 3.442800 2.173176 4.042660 5.023735 4.738059 6.354379 6.403077 6.131585 6.822847 7.330642 2.227910 3.171385 3.388702 2.382051 4.407807 4.738793 4.826452 4.418214 1.796235 0.000000 3.940157 3.736427 6.616139 2.150229 3.476287 2.797207 4.001143 3.677499 2.713821 1.101816 3.139089 4.881931 4.812947 6.220767 6.137555 4.568656 7.284616 7.252406 5.783187 4.257396 3.683953 2.464370 3.651980 5.078175 4.071451 3.639218 4.677866 2.607517 3.746368 0.000000 2.774217 2.361775 5.264707 2.156451 2.759946 3.472524 3.577447 3.995705 2.805080 1.101298 2.648155 3.513554 3.369128 4.876952 4.699722 3.314631 5.859675 5.791916 4.662584 3.645565 2.428031 3.684807 4.263821 4.571945 3.456802 4.137009 5.059764 3.330859 3.718904 1.806898 0.000000 4.219855 4.091231 6.922975 2.148260 2.736898 2.679670 2.717426 2.727643 3.471388 1.099636 4.011827 5.181840 5.137471 6.474877 6.440639 4.756981 7.531633 7.522110 6.208290 3.775076 2.913438 2.782855 3.732769 3.809512 2.448272 2.514493 3.824670 3.786049 4.258800 1.797847 1.804902 0.000000 2.128302 2.357078 4.878557 2.918927 3.831853 4.248948 5.110819 5.343209 2.203166 2.698916 1.105538 2.697186 2.809224 3.943932 4.103149 3.699598 4.950961 5.016504 4.446858 4.203561 3.584618 4.347796 4.612981 5.982711 5.347479 5.729444 6.253923 2.512460 3.111207 2.663117 2.239581 3.767766 0.000000 2.128910 3.757089 5.752557 3.512631 4.224450 4.662642 5.679646 5.905285 2.142055 3.997358 1.108703 2.778069 3.556228 3.493449 4.689191 5.188096 4.655050 5.151640 5.682253 4.118219 4.130579 4.921551 4.598118 6.341925 6.194842 6.548635 6.605330 2.481916 2.457759 4.025410 3.729796 5.071329 1.795169 0.000000 2.642248 4.601151 5.332026 5.409662 5.004496 6.731004 6.461833 7.409103 4.655244 5.991150 3.682931 2.160545 3.438912 1.093659 3.924195 5.828222 2.195789 3.451649 6.101855 4.629331 4.403494 7.427640 6.621510 6.693136 6.855244 8.201373 8.010871 5.546323 4.428504 6.565982 5.341860 6.791590 4.379204 3.544760 0.000000 4.794252 2.077542 3.431158 5.343671 5.846016 6.583044 6.556215 7.037933 5.604636 4.072266 4.751632 4.509398 3.316862 5.753087 3.823851 1.101490 6.044167 5.232351 2.189808 6.694139 5.183673 6.533793 7.404963 7.501136 6.096128 6.905516 8.134752 5.910677 6.575851 4.120160 3.215430 4.398979 3.818738 5.495386 6.661723 0.000000 4.571151 2.121572 2.701250 5.671315 5.692389 7.044881 6.419509 7.276210 6.018908 4.644643 5.075709 4.010338 2.801136 5.040569 3.024545 1.105949 5.143469 4.292126 2.180244 6.479054 4.785333 7.265552 7.810457 7.187391 5.880003 7.267978 8.334847 6.612351 6.806694 5.081106 3.613710 4.875368 4.428269 5.854047 5.991658 1.810778 0.000000 6.112097 3.440389 2.066680 7.530569 7.848086 8.910548 8.727911 9.405927 7.511804 6.456837 6.305890 5.232449 3.816949 6.043649 3.303883 2.186360 5.722235 4.474619 1.100952 8.544732 7.000647 8.943233 9.620305 9.559186 8.274114 9.372335 10.485101 7.889408 8.364125 6.541167 5.470943 6.869546 5.465707 6.766668 7.117453 2.573348 2.536692 0.000000 5.136740 2.720626 2.119515 6.667444 7.213173 8.048092 8.286551 8.806907 6.343166 5.747936 5.043113 4.322418 3.033033 5.189909 2.806036 2.184052 5.060683 4.015658 1.106891 7.791366 6.487760 8.024351 8.636742 9.161105 8.043897 8.887876 9.856389 6.603058 7.194866 5.669943 4.823023 6.407863 4.166124 5.320617 6.205549 2.540629 3.103278 1.805348 0.000000 4.612924 5.343892 4.581603 7.543425 7.147464 8.986773 8.531532 9.600571 6.863484 7.771918 5.606517 3.426795 3.922761 2.176632 3.430140 6.093029 1.093681 2.169599 5.818593 6.960805 6.326700 9.605866 9.014026 8.790886 8.700624 10.273496 10.300352 7.683371 6.833394 8.302575 6.892461 8.527866 5.938005 5.431176 2.532210 7.119198 6.156624 6.637019 6.022080 0.000000 5.341111 4.646219 2.603231 8.080568 7.889864 9.622212 9.167795 10.204436 7.586404 7.819555 6.152394 3.913477 3.435875 3.452961 2.157994 4.788371 2.191016 1.093594 4.044658 8.046019 6.931744 10.063927 9.910214 9.633144 9.073017 10.647497 11.082514 8.296762 7.909281 8.237018 6.776430 8.499610 6.022414 6.170846 4.372378 5.843714 4.842132 4.605127 4.380646 2.524988 0.000000 0.7355434 0.2021458 0.1779627 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= 230 230 230 230 230 MxSgAt= 41 MxSgA2= 41. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 63300 LenC2= 11246 LenP2D= 35897. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 4.83D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 227 227 227 227 227 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -863.546837087682 -863.592548094140 -0.045711006457 -863.780669760710 -0.188121666571 -863.800532902111 -0.019863141400 -863.816737114276 -0.016204212165 -863.818094273553 -0.001357159277 -863.818141231074 -0.000046957522 -863.818153823740 -0.000012592665 -863.818123513353 0.000030310386 -863.818123605011 -0.000000091658 -863.818123990588 -0.000000385577 -863.818124149782 -0.000000159194 -863.818124164818 -0.000000015035 -863.818124165764 -0.000000000946 -863.818124165782 -0.000000000018 -863.818124165842 -0.000000000060 -863.818124166 16 8.601377943802e+02 -5.124170173288e+03 1.835453009313e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675788. IVT= 185708 IEndB= 185708 NGot= 402653184 MDV= 24466217 LenX= 24466217 LenY= 24411020 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.40998757e+00 -3.27245498e-02 -6.94238515e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003507552 -0.004613269 -0.000711768 -0.010257414 0.003910580 -0.000027304 0.011139077 -0.004438279 -0.008729896 -0.002481787 0.007476052 0.002130722 0.021687525 -0.012117262 0.009525610 -0.015521551 -0.002246142 0.007815172 0.007692444 -0.014826912 -0.005277109 -0.014743210 -0.011009151 -0.004689473 -0.005230506 0.017156820 0.013830766 0.006660917 0.006424027 -0.021209919 -0.007321399 0.004703541 0.004239424 0.010880926 -0.001275074 0.011681079 0.007494174 0.003774083 0.011596042 0.002457010 -0.000625839 0.004587299 0.004261217 -0.001065273 0.010987506 -0.007354111 -0.002254878 -0.010883032 0.009408006 0.000102335 0.011989349 0.003685086 -0.000736224 -0.001192615 0.008963477 0.000522505 -0.012747457 -0.009314768 0.004000105 -0.009118907 -0.012646478 0.001971750 0.004040252 0.007136925 0.001648115 0.001176447 0.007536575 0.002671345 -0.004971458 -0.000115469 0.004929212 -0.001408767 -0.001432436 0.002077754 0.001155758 0.001719548 0.001969543 0.001759173 0.001518155 0.004479871 -0.001394449 0.002373686 -0.006947400 -0.004137057 0.002110187 0.000711380 -0.011985986 -0.002160851 -0.001935306 0.006005194 -0.006595707 -0.005623638 0.005922362 -0.000934078 -0.001541165 0.005807959 -0.002929209 0.001467403 0.003943056 -0.006161251 0.001123855 -0.004017000 -0.002354046 -0.000110366 0.000967682 0.005073960 -0.002969824 -0.006218135 0.002851221 -0.000164045 -0.004481960 -0.009339576 0.003081979 -0.001281456 -0.004886128 0.000031163 -0.003035136 0.000395833 0.000276200 0.000118088 0.000241577 -0.000009570 -0.001760052 0.021687525 0.006912271 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -863.837137377509 -863.837143170083 -0.000005792574 -863.837143016160 0.000000153923 -863.837143216113 -0.000000199953 -863.837143218344 -0.000000002231 -863.837143219414 -0.000000001069 -863.837143219474 -0.000000000060 -863.837143219515 -0.000000000041 -863.837143220 8 8.595844938845e+02 -5.024263631313e+03 1.786188864961e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675788. IVT= 185708 IEndB= 185708 NGot= 402653184 MDV= 24466217 LenX= 24466217 LenY= 24411020 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13231 0.85942 0.93526 0.93746 0.97549 1.11558 1.34031 0.20531 0.35776 0.47102 1.13234 0.85937 0.94002 0.92444 1.13618 1.32501 0.95933 0.38583 0.48334 0.17763 1.13238 0.85928 0.95075 0.91138 1.14157 1.29598 0.97793 0.35315 0.44470 0.17712 1.15952 0.83076 0.83440 0.77424 0.99144 0.99390 0.98849 0.16695 0.18388 0.16032 1.17441 0.81404 0.74223 0.63979 0.95464 0.72255 0.92605 0.17714 0.01858 0.17766 1.17441 0.81407 0.73985 0.64102 0.70178 0.93008 0.97361 0.02458 0.12368 0.24731 1.17426 0.81426 0.72183 0.64119 0.83411 0.90077 0.93717 0.07366 0.13218 0.24714 1.17426 0.81428 0.72289 0.63382 0.89834 0.82414 0.94787 0.13532 0.06085 0.24410 1.17437 0.81408 0.73861 0.63380 0.92748 0.80250 0.88945 0.10843 0.10773 0.17711 1.17427 0.81418 0.73400 0.74287 0.98709 0.97068 0.72336 0.21633 0.20311 0.05115 1.17438 0.81411 0.73995 0.66958 0.79241 0.82313 0.98336 0.03000 0.09934 0.19019 1.17438 0.81393 0.76233 0.34703 0.75022 0.85942 0.94084 -0.06537 0.21188 -0.05794 1.17431 0.81397 0.76072 0.29531 0.86581 0.88409 0.82309 0.07338 0.23015 -0.04008 1.17435 0.81408 0.74983 0.55775 0.91349 0.79030 0.92364 0.04971 0.24778 0.15337 1.17438 0.81398 0.76934 0.28236 0.90401 0.84095 0.81259 0.00817 0.20357 -0.07197 1.17441 0.81415 0.74876 0.61848 0.89222 0.95596 0.74047 0.13147 0.15945 0.08358 1.17440 0.81416 0.75507 0.52948 0.91554 0.76220 0.93096 0.01150 0.22901 0.06597 1.17434 0.81409 0.75006 0.57650 0.94505 0.78496 0.89853 0.15880 0.22623 0.04058 1.17438 0.81418 0.74758 0.61758 0.82516 0.93121 0.84326 0.09589 0.12692 0.13490 0.51335 0.22524 0.50736 0.17036 0.51209 0.20807 0.51355 0.21015 0.50966 0.22320 0.51389 0.21849 0.51363 0.21693 0.51016 0.22520 0.50916 0.22547 0.51004 0.21730 0.50913 0.23479 0.50101 0.16814 0.51027 0.22026 0.50981 0.23292 0.50849 0.24277 0.51025 0.23048 0.51236 0.25764 0.50984 0.24075 0.50993 0.23861 0.50991 0.25486 0.51289 0.23729 0.50824 0.22104 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.329914 -0.323476 -0.244246 -0.083908 -0.347096 -0.370396 -0.476565 -0.455878 -0.373538 -0.617031 -0.316431 0.263296 0.119241 -0.374303 0.262627 -0.318946 -0.188295 -0.369121 -0.311044 0.261407 0.322277 0.279841 0.276302 0.267145 0.267621 0.269435 0.264646 0.265378 0.272658 0.256081 0.330851 0.269465 0.257274 0.248744 0.259270 0.229996 0.249408 0.251462 0.235226 0.249811 0.270724 1.00000 -4.67905311e+00 -1.93835252e-01 -3.35480191e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -11.8930 -0.4927 -0.8527 11.9337 -52.8385 -98.6535 -87.4908 11.6150 -5.8229 -2.7203 26.8224 -18.9926 -7.8299 11.6150 -5.8229 -2.7203 -112.2855 -60.5047 -50.9343 -15.3929 -50.2786 28.8522 44.0308 -0.5741 -11.8185 -1.8772 -4550.4036 -1048.5102 -1266.9006 -561.6709 247.8828 -720.5859 63.8602 144.1098 47.8776 -988.8471 -1015.4975 -405.8993 17.0847 18.1723 -215.2012 0 -863.8371432 5.422E-9 1.743E-5 19.941823,-14.1205111,-5.821312,8.6354783,-4.3291635,-2.0224554 C01 [X(C15H22N1O3)] -4.1200146 -0.4266661 -0.4319751 @ 0.000070894 0.000047873 -0.000020701 -0.000008059 -0.000007841 -0.000014860 -0.000002136 -0.000013822 -0.000029615 0.000022250 -0.000005276 0.000008189 -0.000010394 0.000014449 0.000008804 -0.000030219 -0.000000641 0.000020626 -0.000009369 -0.000001239 -0.000002854 0.000006357 0.000004882 -0.000004908 -0.000013086 -0.000014325 0.000024823 0.000006267 -0.000000934 -0.000012789 0.000003482 -0.000012579 -0.000037011 -0.000110294 -0.000037047 0.000023395 0.000062183 0.000010183 0.000020925 0.000012355 0.000005309 -0.000014622 -0.000016846 -0.000004985 0.000011018 -0.000008449 -0.000023304 0.000001363 -0.000001523 -0.000003811 -0.000001870 0.000002684 0.000000459 0.000000164 0.000024742 0.000002348 0.000017354 -0.000000038 0.000010872 0.000001453 0.000002730 0.000006625 0.000001055 0.000004810 0.000004013 -0.000007691 0.000000039 0.000012897 -0.000008603 -0.000005640 0.000006975 0.000009039 -0.000000527 0.000001693 0.000010030 -0.000003165 0.000005938 0.000003790 -0.000001010 0.000005680 0.000009008 0.000007429 0.000009932 -0.000011717 -0.000001035 0.000006901 -0.000006705 -0.000000809 -0.000002309 0.000001055 -0.000001067 -0.000001862 0.000000519 -0.000003567 0.000000716 0.000005865 0.000003762 -0.000000209 0.000001492 -0.000005712 0.000003945 -0.000000547 0.000001819 0.000004880 0.000005232 0.000003517 -0.000005749 -0.000002859 -0.000000053 -0.000006145 0.000001463 0.000001162 -0.000013735 -0.000002683 -0.000000911 -0.000011657 -0.000008382 -0.000004134 0.000004289 0.000002536 0.000001563 -0.000003394 -0.000000781 242.16539999999986 AuxInfo=1/0/N:10,7,8,17,14,18,5,6,9,11,19,16,12,15,13,4,1,3,2/E:(2,3)(7,8)/CRV:4.3,5.3,6.3,13.3,14.3,15.3,16.4/rA:41OOON4CCCCCCCC3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s4;s1s9;s1;s2s12;s12;s3s13;s2;s14;s15s17;s3s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s14;s16;s16;s19;s19;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000200895 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C15H22NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.16539999999986 1 1 AuxInfo=1/0/N:10,7,8,17,14,18,5,6,9,11,19,16,12,15,13,4,1,3,2/E:(2,3)(7,8)/CRV:4.3,5.3,6.3,13.3,14.3,15.3,16.4/rA:41OOON4CCCCCCCC3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s4;s1s9;s1;s2s12;s12;s3s13;s2;s14;s15s17;s3s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s14;s16;s16;s19;s19;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5361.inp" -scrdir="/scratch/" chk=000200895-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000200895 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000371 0.000090 0.078456 0.026997 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.383929e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1514.6530545031 234 544 234 71 71 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.16539999999986 AuxInfo=1/0/N:10,7,8,17,14,18,5,6,9,11,19,16,12,15,13,4,1,3,2/E:(2,3)(7,8)/CRV:4.3,5.3,6.3,13.3,14.3,15.3,16.4/rA:41OOON4CCCCCCCC3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s4;s1s9;s1;s2s12;s12;s3s13;s2;s14;s15s17;s3s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s14;s16;s16;s19;s19;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.816104 0.000000 4.940964 2.930585 0.000000 2.945892 4.200860 7.050903 0.000000 2.926533 4.532861 7.147335 1.552008 0.000000 4.414493 5.673327 8.561991 1.547266 2.410720 0.000000 4.431052 5.616917 8.255752 2.450080 1.541711 2.481642 0.000000 5.179442 6.285456 9.118003 2.463486 2.481636 1.545635 1.567080 0.000000 2.413809 4.154225 6.812414 1.540974 2.582875 2.524575 3.824431 3.804304 0.000000 3.358548 3.420568 6.341982 1.525057 2.523643 2.519720 3.080433 3.116480 2.527755 0.000000 1.472257 3.036741 5.435602 2.587551 3.307433 3.914435 4.733872 5.038002 1.526265 2.955251 0.000000 1.428754 2.441882 3.751561 4.271372 4.181382 5.784420 5.613468 6.485443 3.738352 4.362108 2.449702 0.000000 2.466865 1.422850 2.474954 4.779925 4.854279 6.321453 6.127964 6.966059 4.453597 4.396532 3.105519 1.417338 0.000000 2.439913 3.739956 4.238418 5.374854 5.078387 6.818923 6.525068 7.491465 4.709733 5.675642 3.502197 1.406507 2.457265 0.000000 3.757460 2.492498 1.408433 6.198186 6.191411 7.740899 7.430650 8.344628 5.835571 5.759063 4.426475 2.446014 1.421377 2.830714 0.000000 4.270443 1.490241 2.462247 5.394439 5.689661 6.778875 6.552545 7.232091 5.537871 4.334882 4.496378 3.727169 2.423547 4.861644 2.781009 0.000000 3.734092 4.250495 3.709227 6.656603 6.350823 8.141598 7.739290 8.770529 6.032203 6.771816 4.716073 2.435499 2.829114 1.415199 2.440816 5.032659 0.000000 4.247712 3.772581 2.413629 7.007809 6.830326 8.545799 8.141756 9.150928 6.505882 6.811050 5.089921 2.820152 2.456121 2.452308 1.411140 4.177826 1.409091 0.000000 5.065471 2.473020 1.478206 6.634249 6.972197 8.057532 7.964603 8.640000 6.508275 5.675505 5.248774 4.183077 2.775858 5.042897 2.415108 1.529712 4.844811 3.706592 0.000000 2.985919 5.162987 7.630618 2.140653 1.102591 2.759726 2.207347 2.988251 2.619349 3.430406 3.420234 4.289546 5.232400 4.937593 6.531867 6.439993 6.284266 6.976006 7.605438 0.000000 2.390279 3.772127 6.211555 2.169148 1.097325 3.370393 2.253753 3.427177 2.965171 2.646424 3.161835 3.409016 3.992212 4.326304 5.262602 4.882477 5.498803 5.897688 6.140090 1.782077 0.000000 4.998415 5.878765 8.799929 2.170258 3.368681 1.101615 3.396765 2.241805 2.910564 2.623862 4.229225 6.303529 6.685026 7.429896 8.095100 6.887689 8.711848 9.005058 8.133339 3.801651 4.208661 0.000000 4.580564 6.281222 9.093495 2.139639 2.782008 1.103196 3.034641 2.207281 2.545940 3.424660 4.057444 6.002850 6.741489 6.874822 8.152274 7.510460 8.255998 8.818853 8.702749 2.680431 3.808355 1.795260 0.000000 5.004404 6.453666 8.949413 3.359229 2.179095 3.262959 1.101599 2.224720 4.560108 4.152574 5.473798 6.155685 6.802634 6.887074 8.049812 7.407046 8.097977 8.621786 8.790282 2.402040 2.813496 4.251744 3.536280 0.000000 4.769763 5.425108 7.971245 3.002921 2.197946 3.221483 1.102401 2.216128 4.467166 3.099911 5.160510 5.777355 6.063907 6.766584 7.293022 6.140967 7.860717 8.098565 7.615674 3.080365 2.469832 3.940983 3.973746 1.770259 0.000000 5.832096 6.481734 9.322463 3.061075 3.265797 2.202004 2.216534 1.101949 4.482752 3.205868 5.621983 7.057019 7.342790 8.169028 8.695999 7.244077 9.384794 9.622767 8.700809 3.963917 4.041607 2.435458 3.063564 2.941969 2.360060 0.000000 5.965600 7.316112 10.127794 3.344374 3.215955 2.181670 2.224360 1.101467 4.492400 4.181844 5.835135 7.314830 7.913298 8.215098 9.292309 8.306188 9.533932 10.019086 9.700929 3.417924 4.231091 2.834364 2.377610 2.384298 2.976645 1.771350 0.000000 3.376911 4.706112 7.373698 2.142470 3.482935 2.617043 4.498256 4.106586 1.104882 2.855176 2.157890 4.581411 5.150993 5.573245 6.502364 6.004106 6.844261 7.241965 6.913934 3.560608 3.966214 2.594250 2.595495 5.290117 5.132886 4.657189 4.738779 0.000000 2.682528 4.967019 7.464611 2.129937 2.657953 2.779351 3.909740 3.954669 1.103216 3.442800 2.173176 4.042660 5.023734 4.738059 6.354379 6.403077 6.131585 6.822847 7.330642 2.227910 3.171385 3.388702 2.382050 4.407807 4.738792 4.826452 4.418214 1.796235 0.000000 3.940157 3.736426 6.616139 2.150229 3.476287 2.797208 4.001144 3.677499 2.713820 1.101816 3.139089 4.881931 4.812946 6.220767 6.137556 4.568656 7.284615 7.252406 5.783187 4.257397 3.683953 2.464369 3.651979 5.078175 4.071450 3.639219 4.677866 2.607517 3.746367 0.000000 2.774218 2.361775 5.264707 2.156451 2.759946 3.472524 3.577447 3.995705 2.805080 1.101297 2.648156 3.513555 3.369128 4.876952 4.699723 3.314632 5.859676 5.791916 4.662585 3.645564 2.428031 3.684806 4.263820 4.571945 3.456801 4.137008 5.059764 3.330859 3.718903 1.806898 0.000000 4.219855 4.091231 6.922974 2.148260 2.736898 2.679671 2.717427 2.727644 3.471388 1.099636 4.011827 5.181840 5.137471 6.474877 6.440639 4.756981 7.531632 7.522110 6.208290 3.775077 2.913438 2.782855 3.732768 3.809511 2.448272 2.514493 3.824670 3.786049 4.258800 1.797847 1.804902 0.000000 2.128302 2.357078 4.878557 2.918927 3.831854 4.248949 5.110820 5.343210 2.203166 2.698916 1.105538 2.697186 2.809224 3.943932 4.103149 3.699598 4.950961 5.016504 4.446858 4.203561 3.584618 4.347796 4.612981 5.982711 5.347479 5.729444 6.253924 2.512460 3.111207 2.663116 2.239581 3.767766 0.000000 2.128910 3.757089 5.752557 3.512630 4.224449 4.662642 5.679646 5.905285 2.142055 3.997358 1.108702 2.778068 3.556228 3.493449 4.689191 5.188096 4.655051 5.151640 5.682253 4.118218 4.130578 4.921551 4.598117 6.341924 6.194842 6.548634 6.605330 2.481915 2.457759 4.025409 3.729796 5.071329 1.795169 0.000000 2.642248 4.601152 5.332026 5.409662 5.004496 6.731005 6.461833 7.409104 4.655244 5.991151 3.682932 2.160545 3.438913 1.093659 3.924195 5.828222 2.195789 3.451650 6.101855 4.629331 4.403495 7.427641 6.621510 6.693136 6.855245 8.201373 8.010871 5.546323 4.428504 6.565982 5.341861 6.791590 4.379204 3.544760 0.000000 4.794253 2.077542 3.431158 5.343671 5.846017 6.583045 6.556215 7.037933 5.604636 4.072265 4.751632 4.509398 3.316862 5.753087 3.823852 1.101490 6.044168 5.232352 2.189809 6.694139 5.183673 6.533793 7.404963 7.501136 6.096127 6.905515 8.134752 5.910677 6.575851 4.120160 3.215430 4.398979 3.818738 5.495386 6.661723 0.000000 4.571152 2.121572 2.701251 5.671314 5.692389 7.044881 6.419509 7.276210 6.018908 4.644642 5.075710 4.010338 2.801136 5.040569 3.024546 1.105949 5.143469 4.292126 2.180244 6.479054 4.785332 7.265552 7.810456 7.187390 5.880003 7.267978 8.334847 6.612350 6.806693 5.081106 3.613710 4.875368 4.428269 5.854046 5.991659 1.810778 0.000000 6.112097 3.440389 2.066680 7.530569 7.848087 8.910549 8.727911 9.405928 7.511804 6.456837 6.305892 5.232450 3.816949 6.043650 3.303883 2.186360 5.722235 4.474619 1.100952 8.544732 7.000647 8.943234 9.620305 9.559186 8.274115 9.372335 10.485102 7.889408 8.364126 6.541167 5.470944 6.869546 5.465707 6.766668 7.117454 2.573349 2.536692 0.000000 5.136740 2.720626 2.119515 6.667444 7.213173 8.048092 8.286551 8.806908 6.343166 5.747936 5.043113 4.322418 3.033033 5.189909 2.806036 2.184052 5.060683 4.015658 1.106891 7.791365 6.487759 8.024351 8.636742 9.161104 8.043896 8.887876 9.856389 6.603058 7.194866 5.669942 4.823023 6.407863 4.166124 5.320617 6.205549 2.540629 3.103279 1.805348 0.000000 4.612924 5.343892 4.581603 7.543425 7.147464 8.986774 8.531532 9.600572 6.863485 7.771918 5.606518 3.426795 3.922761 2.176632 3.430140 6.093029 1.093681 2.169599 5.818594 6.960804 6.326700 9.605867 9.014026 8.790886 8.700624 10.273497 10.300352 7.683371 6.833394 8.302575 6.892461 8.527866 5.938005 5.431176 2.532210 7.119198 6.156624 6.637020 6.022080 0.000000 5.341111 4.646219 2.603230 8.080567 7.889863 9.622212 9.167795 10.204436 7.586403 7.819554 6.152394 3.913476 3.435875 3.452961 2.157993 4.788371 2.191016 1.093594 4.044658 8.046018 6.931744 10.063927 9.910213 9.633143 9.073017 10.647497 11.082514 8.296761 7.909281 8.237017 6.776430 8.499610 6.022413 6.170845 4.372378 5.843713 4.842132 4.605126 4.380645 2.524988 0.000000 C15H22NO3(1+) 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 0 242.16539999999986 AuxInfo=1/0/N:10,7,8,17,14,18,5,6,9,11,19,16,12,15,13,4,1,3,2/E:(2,3)(7,8)/CRV:4.3,5.3,6.3,13.3,14.3,15.3,16.4/rA:41OOON4CCCCCCCC3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s4;s1s9;s1;s2s12;s12;s3s13;s2;s14;s15s17;s3s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s14;s16;s16;s19;s19;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7355433 0.2021457 0.1779627 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 63300 LenC2= 11246 LenP2D= 35897. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 4.83D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 227 227 227 227 227 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -863.577600637985 -863.619954179027 -0.042353541043 -863.802361385331 -0.182407206304 -863.819593024301 -0.017231638970 -863.835522911643 -0.015929887342 -863.837224468645 -0.001701557002 -863.837284107558 -0.000059638913 -863.837296773175 -0.000012665617 -863.837132357094 0.000164416081 -863.837132416845 -0.000000059752 -863.837132921707 -0.000000504862 -863.837133182920 -0.000000261213 -863.837133197843 -0.000000014923 -863.837133198533 -0.000000000690 -863.837133198718 -0.000000000185 -863.837133198777 -0.000000000059 -863.837133199 16 8.595845746912e+02 -5.024263485758e+03 1.786188723365e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676180. IVT= 186100 IEndB= 186100 NGot= 402653184 MDV= 24465825 LenX= 24465825 LenY= 24410628 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384502075. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.16D-14 1.00D-09 XBig12= 2.88D+02 8.71D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.16D-14 1.00D-09 XBig12= 1.06D+02 2.65D+00. 123 vectors produced by pass 2 Test12= 1.16D-14 1.00D-09 XBig12= 3.19D-01 6.07D-02. 123 vectors produced by pass 3 Test12= 1.16D-14 1.00D-09 XBig12= 1.07D-04 7.83D-04. 68 vectors produced by pass 4 Test12= 1.16D-14 1.00D-09 XBig12= 1.07D-08 1.20D-05. 4 vectors produced by pass 5 Test12= 1.16D-14 1.00D-09 XBig12= 8.71D-13 5.90D-08. 2 vectors produced by pass 6 Test12= 1.16D-14 1.00D-09 XBig12= 4.32D-16 2.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 566 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.980 -3.825 183.252 -8.550 4.074 123.552 328.076 2.007 339.166 -25.819 12.155 200.918 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3545S Sat Nov 4 16:08:33 2017 -18.91010 -18.90248 -18.89047 -14.26317 -10.09853 -10.09458 -10.08575 -10.08194 -10.07936 -10.06874 -10.06743 -10.06427 -10.06296 -10.05925 -10.04492 -10.04125 -10.00023 -9.99903 -9.99694 -1.09399 -1.07829 -1.06466 -1.05490 -0.88738 -0.87577 -0.83854 -0.82591 -0.81051 -0.79902 -0.77340 -0.75132 -0.72266 -0.70189 -0.68831 -0.67933 -0.65247 -0.62695 -0.62065 -0.60944 -0.59663 -0.58381 -0.57597 -0.56747 -0.55838 -0.55104 -0.53792 -0.52436 -0.51364 -0.50951 -0.50852 -0.50059 -0.49671 -0.49266 -0.48902 -0.48569 -0.48058 -0.47461 -0.45970 -0.45779 -0.45541 -0.43877 -0.43304 -0.42764 -0.42463 -0.41671 -0.39094 -0.37516 -0.36277 -0.34988 -0.30126 -0.28612 -0.13161 -0.12300 -0.11807 -0.09973 -0.08905 -0.07630 -0.07188 -0.06098 -0.05178 -0.04886 -0.03380 -0.02540 -0.02266 -0.01725 -0.01309 -0.01082 -0.00136 0.00356 0.00978 0.01587 0.02034 0.02419 0.02734 0.03358 0.04487 0.05242 0.05464 0.05711 0.05786 0.06787 0.07138 0.07311 0.07444 0.08164 0.08619 0.09967 0.10137 0.10464 0.12290 0.12884 0.13445 0.14212 0.14315 0.14858 0.15344 0.16149 0.16671 0.17027 0.17463 0.17611 0.18031 0.18262 0.18850 0.19765 0.20264 0.20854 0.21613 0.21867 0.22593 0.23634 0.24310 0.24929 0.25824 0.26842 0.27334 0.27672 0.28703 0.28947 0.29239 0.29911 0.30589 0.31190 0.31586 0.32127 0.32534 0.33500 0.34484 0.35931 0.36947 0.37790 0.40339 0.41901 0.42439 0.44320 0.45617 0.49668 0.51341 0.52248 0.53580 0.54069 0.55901 0.58647 0.60850 0.62137 0.63741 0.68581 0.69956 0.72504 0.74097 0.75501 0.76451 0.77100 0.78080 0.79108 0.79455 0.81359 0.82109 0.82267 0.84149 0.85711 0.86343 0.87206 0.88419 0.89833 0.91163 0.95267 0.95775 0.96767 0.98080 0.99136 0.99329 1.00574 1.01776 1.02917 1.04057 1.04500 1.06268 1.07048 1.07798 1.08933 1.11729 1.12341 1.13998 1.15675 1.17909 1.19583 1.26390 1.30098 1.34905 1.36804 1.43576 1.65909 1.68358 1.71724 22.17854 22.31118 22.37330 22.38645 22.42494 22.44363 22.45365 22.46868 22.47587 22.49130 22.50157 22.53252 22.55648 22.56701 22.68005 31.31405 41.44239 41.45174 41.47259 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.329985 -0.323529 -0.244290 -0.084014 -0.347021 -0.370377 -0.476560 -0.455918 -0.373579 -0.616855 -0.316202 0.263259 0.119432 -0.374336 0.262653 -0.319002 -0.188272 -0.369148 -0.311059 0.261382 0.322269 0.279842 0.276303 0.267136 0.267610 0.269446 0.264660 0.265364 0.272639 0.256040 0.330796 0.269429 0.257209 0.248726 0.259303 0.230020 0.249413 0.251470 0.235233 0.249795 0.270715 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O N C C C C C C C C C C C C C C C -0.329985 -0.323529 -0.244290 -0.084014 0.236631 0.185768 0.058187 0.078189 0.164424 0.239411 0.189733 0.263259 0.119432 -0.115032 0.262653 0.160431 0.061523 -0.098433 0.175643 1.00000 -3.97787106e+00 9.32682378e-01 8.05329766e-01 2.05980272e+02 -3.82458324e+00 1.83251891e+02 -8.55027740e+00 4.07434052e+00 1.23551655e+02 -9.2959 -6.4133 -0.0003 0.0005 0.0007 5.6386 21.6403 42.9105 55.3749 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.4476 42.8582 55.3039 87.7390 93.7048 105.1884 114.5064 154.6261 179.8628 197.7779 251.9293 260.9995 273.2281 314.4040 327.3407 336.6358 362.7639 388.1488 419.3470 432.5135 439.1881 469.9744 476.5934 528.0516 538.5588 590.2458 597.0962 619.2499 636.5434 658.6333 708.1166 714.6751 768.1085 788.3507 792.9769 808.7961 835.9354 861.1225 882.1500 886.0526 892.4023 893.0059 914.4445 922.1734 964.1128 968.9377 985.2525 999.0126 1012.2677 1015.3454 1053.5684 1062.6614 1068.6540 1076.6455 1080.5389 1084.7254 1102.6749 1145.3000 1163.7166 1167.9578 1180.3845 1203.2719 1212.1119 1224.3325 1230.3787 1233.8888 1235.5704 1245.5847 1256.5789 1264.6304 1293.9308 1310.4546 1321.8729 1334.8180 1351.6199 1352.2360 1355.2267 1378.5619 1385.8613 1395.7449 1445.0424 1447.3610 1451.3782 1453.4114 1460.6794 1464.4395 1469.2077 1473.9563 1477.3525 1488.0400 1492.6874 1502.3502 1516.9196 1587.8746 1609.6076 2985.6257 3007.1935 3011.9604 3017.8212 3026.5268 3034.8559 3036.1635 3046.6559 3049.2711 3054.3673 3089.7787 3099.8981 3105.6892 3107.1189 3112.5733 3118.8875 3125.3094 3140.3232 3152.1578 3158.0719 3172.3009 3186.2719 3.8789 4.8517 3.1493 2.7740 2.0375 4.3079 3.9563 3.2098 2.9479 3.4664 5.2651 2.0245 2.4782 2.3332 2.0935 2.4583 2.3153 2.4522 2.1193 5.1650 4.2213 6.6725 3.9969 4.5739 4.1621 3.7800 5.0623 2.5476 3.1052 3.9617 2.1262 2.8590 3.4656 1.7000 1.9427 1.6628 2.6525 3.1507 2.1398 3.0283 2.3221 1.6154 2.8024 2.5243 3.6059 1.3173 1.5444 2.3178 3.2165 2.6428 3.1455 2.0411 2.6205 2.1483 1.7129 2.0058 1.8972 4.4033 1.6557 1.1448 1.3511 1.2133 1.1800 1.3705 1.2530 1.5255 1.3096 1.4168 1.4086 2.3480 1.2166 1.2642 1.3528 1.2955 1.3675 1.3315 1.3239 1.2937 6.4188 1.3854 1.1582 1.9196 1.3943 1.2456 1.5062 1.4440 1.0742 1.0702 1.0733 1.0746 1.0638 1.0933 1.0555 7.5507 7.8636 1.0606 1.0671 1.0338 1.0601 1.0608 1.0596 1.0623 1.0640 1.1017 1.0669 1.1033 1.1060 1.1048 1.1026 1.1032 1.1065 1.1065 1.1038 1.1043 1.0872 1.0926 1.0998 0.0011 0.0053 0.0057 0.0126 0.0105 0.0281 0.0306 0.0452 0.0562 0.0799 0.1969 0.0813 0.1090 0.1359 0.1322 0.1641 0.1795 0.2177 0.2196 0.5693 0.4797 0.8683 0.5349 0.7514 0.7113 0.7759 1.0634 0.5756 0.7413 1.0126 0.6282 0.8604 1.2047 0.6225 0.7197 0.6409 1.0921 1.3765 0.9811 1.4008 1.0896 0.7590 1.3807 1.2648 1.9748 0.7287 0.8833 1.3629 1.9419 1.6052 2.0572 1.3580 1.7632 1.4672 1.1783 1.3905 1.3591 3.4030 1.3211 0.9201 1.1091 1.0350 1.0215 1.2104 1.1176 1.3684 1.1780 1.2951 1.3105 2.2125 1.2001 1.2792 1.3928 1.3600 1.4720 1.4345 1.4326 1.4486 7.2635 1.5902 1.4249 2.3693 1.7304 1.5503 1.8933 1.8246 1.3662 1.3699 1.3802 1.4020 1.3965 1.4539 1.4310 11.2168 12.0036 5.5704 5.6857 5.5259 5.6884 5.7251 5.7503 5.7695 5.8189 6.0356 5.8643 6.2059 6.2617 6.2784 6.2714 6.2971 6.3418 6.3675 6.4134 6.4648 6.3887 6.4785 6.5783 0.1296 0.9260 0.7703 2.3455 0.9900 4.2875 17.9939 3.7373 0.5049 3.2466 2.8076 0.5462 5.1461 3.2559 0.7072 2.6802 3.3477 0.3066 0.0688 5.9578 1.5715 4.2824 3.0640 0.3162 0.3511 0.3004 6.3503 1.4960 0.3403 12.3967 4.2907 23.3121 15.9397 13.8169 46.6047 8.2601 6.8349 28.4737 28.1794 2.8459 12.3663 6.7229 10.3481 20.2647 109.6545 2.0133 3.6714 16.2035 15.1533 0.7602 59.9554 61.3520 66.7917 2.2597 1.7357 1.6768 6.2243 21.9774 1.3060 5.4031 3.6700 18.5028 5.6804 4.4728 9.6271 11.7025 2.5291 10.4162 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