Gaussian 09 GINC-KIMIK2030 CBGUSER 000099794 EM64L-G09RevD.01 27-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 210.1665999999999 0 1 AuxInfo=1/0/N:16,13,17,7,14,15,5,6,11,12,3,4,8,10,9,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,5.3,6.3,9.3,10.3,14.3/rA:40ONCCCCCCCC3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s1s8;s9;s10;s10;s1;s11;s12;s13;s14s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s12;s13;s13;s14;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23937.inp" -scrdir="/scratch/" chk=000099794.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000099794 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 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 1 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 1.0078250 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 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 (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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 16 17 9 13 3 4 8 5 18 19 6 20 21 7 22 23 7 24 25 26 27 9 28 29 10 30 11 12 14 31 15 32 16 33 34 17 35 17 36 37 38 39 40 1.427 1.4192 1.4696 1.4697 1.4627 1.5296 1.0925 1.0978 1.5294 1.098 1.0969 1.5244 1.0976 1.096 1.5245 1.0958 1.0975 1.097 1.0955 1.5335 1.0982 1.0984 1.513 1.095 1.3844 1.3842 1.3949 1.0861 1.3949 1.0862 1.5138 1.0971 1.0914 1.3948 1.0861 1.3949 1.0861 1.0937 1.0951 1.0951 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 3 3 4 2 2 2 5 5 18 2 2 2 6 6 20 3 3 3 7 7 22 4 4 4 7 7 24 5 5 5 6 6 26 2 2 2 9 9 28 1 1 1 8 8 10 9 9 11 10 10 14 10 10 15 1 1 1 16 16 33 11 11 17 12 12 17 13 13 13 37 37 38 14 14 15 1 2 2 2 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 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 13 4 8 8 5 18 19 18 19 19 6 20 21 20 21 21 7 22 23 22 23 23 7 24 25 24 25 25 6 26 27 26 27 27 9 28 29 28 29 29 8 10 30 10 30 30 11 12 12 14 31 31 15 32 32 16 33 34 33 34 34 17 35 35 17 36 36 37 38 39 38 39 39 15 40 40 111.3244 111.1867 110.4797 110.4681 111.1513 112.2666 111.069 104.6369 109.76 107.7105 111.1421 110.8554 109.8455 109.5564 108.0429 107.2804 111.3221 109.6141 109.7915 109.427 109.6385 106.9458 111.344 109.7442 109.5547 109.7024 109.4468 106.9461 110.4501 109.5008 110.11 109.4919 110.0979 107.1259 110.833 111.1898 108.5179 110.463 108.5069 107.2024 110.2823 108.2032 108.4689 111.4857 111.7937 106.4433 119.2226 119.242 121.5353 119.2308 121.3034 119.4656 119.2315 122.5029 118.2325 109.0088 108.9002 115.4627 108.3636 107.3209 107.5781 120.0015 120.0097 119.9887 119.9983 120.0215 119.9785 111.0313 110.533 110.6851 108.783 108.7626 106.9283 120.0025 120.0036 119.9938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 9 9 9 4 4 4 8 8 8 3 3 3 8 8 8 3 3 3 4 4 4 2 2 2 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 2 2 2 28 28 28 29 29 29 1 1 8 8 30 30 9 9 12 12 9 9 11 11 10 10 31 31 10 10 32 32 1 1 1 33 33 33 34 34 34 11 11 35 35 12 12 36 36 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 9 9 9 13 13 13 3 3 3 3 3 3 4 4 4 4 4 4 8 8 8 8 8 8 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 8 10 30 16 33 34 5 18 19 5 18 19 6 20 21 6 20 21 9 28 29 9 28 29 7 22 23 7 22 23 7 22 23 7 24 25 7 24 25 7 24 25 6 26 27 6 26 27 6 26 27 5 26 27 5 26 27 5 26 27 1 10 30 1 10 30 1 10 30 11 12 11 12 11 12 14 31 14 31 15 32 15 32 17 35 17 35 17 36 17 36 37 38 39 37 38 39 37 38 39 15 40 15 40 14 40 14 40 177.8179 -60.0022 55.0846 179.9999 -61.9556 59.1483 -58.9687 -175.789 63.5466 177.9997 61.1794 -59.485 58.953 -63.1458 178.4659 -178.0087 59.8925 -58.4958 -61.2041 62.0738 179.7427 175.3472 -61.3749 56.294 55.8221 -65.3853 177.4156 177.2189 56.0115 -61.1876 -67.4466 171.3461 54.147 -55.8024 -177.4589 65.4042 67.0477 -54.6088 -171.7457 -176.385 61.9585 -55.1784 -52.3221 68.3312 -174.1306 68.9945 -170.3522 -52.814 -174.0047 -53.3513 64.1868 52.3244 -68.3343 174.14 174.0051 53.3464 -64.1792 -68.9452 170.3961 52.8704 -59.7863 179.9901 60.977 176.5179 56.2943 -62.7188 59.2735 -60.9501 -179.9632 148.5833 -31.4475 -89.977 89.9921 32.1758 -147.8551 179.9857 0.1353 0.0173 -179.8331 -179.9821 -2.1125 -0.0137 177.8559 -0.0101 -179.9391 179.8431 -0.0859 0.0029 179.5263 -177.9578 1.5656 177.6831 -61.4948 56.7844 59.3014 -179.8765 -61.5973 -56.6017 64.2205 -177.5003 -0.0003 -179.8704 179.9287 0.0586 0.0039 179.874 -179.5197 0.3504 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 235 240 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 40 40 40 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= 11026 NPrTT= 55041 LenC2= 10008 LenP2D= 32212. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 9.43D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00203 0.00382 0.00533 0.00637 0.00672 0.00813 0.01050 0.01288 0.01672 0.01708 0.02152 0.02158 0.02158 0.02161 0.02181 0.02228 0.02238 0.02298 0.02324 0.03048 0.04104 0.04497 0.04535 0.04784 0.04971 0.05002 0.05126 0.05305 0.05541 0.05615 0.05699 0.05745 0.05777 0.05883 0.05971 0.06160 0.06821 0.07959 0.07995 0.08057 0.08205 0.08558 0.08980 0.09246 0.09260 0.09545 0.10939 0.12028 0.12507 0.12790 0.13666 0.15427 0.15569 0.15993 0.15997 0.16003 0.16007 0.16009 0.16022 0.16052 0.16244 0.18460 0.19033 0.19837 0.21394 0.21985 0.22020 0.22103 0.22452 0.23136 0.24465 0.26344 0.28508 0.28999 0.29068 0.29283 0.29811 0.30644 0.31287 0.33392 0.33859 0.33925 0.33943 0.33966 0.33984 0.33996 0.34024 0.34089 0.34158 0.34171 0.34200 0.34229 0.34275 0.34358 0.34430 0.34528 0.34672 0.34959 0.35253 0.35267 0.35270 0.35275 0.35353 0.36092 0.36276 0.39264 0.42394 0.43072 0.43417 0.46450 0.46986 0.48035 0.50951 RFO step: Lambda=-1.32515193D-08. 1 2 3 0.00153155 0.00000143 0.00000000 0.00000103 0.00000013 0.00000013 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 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 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 2.77651 2.78180 2.79946 2.80047 2.79001 2.91432 2.09213 2.12508 2.91621 2.12359 2.08838 2.92131 2.09213 2.09270 2.92215 2.09246 2.09215 2.09819 2.09111 2.93102 2.10992 2.08975 2.89146 2.10429 2.67765 2.67855 2.67102 2.07506 2.66969 2.07100 2.88870 2.10234 2.10032 2.67297 2.07141 2.67376 2.07155 2.08908 2.08635 2.08564 2.07104 1.97936 1.95984 1.97084 1.99640 1.94122 1.89735 1.93800 1.91784 1.90278 1.86512 1.93406 1.94736 1.88723 1.89671 1.92085 1.87684 1.93002 1.89823 1.91041 1.91085 1.93202 1.88135 1.93322 1.91000 1.89472 1.93210 1.91092 1.88176 1.92145 1.90766 1.92899 1.90853 1.92961 1.86664 1.95975 1.95435 1.91285 1.90038 1.86321 1.86890 1.84303 1.95287 1.91248 1.95575 1.89033 1.90749 2.10150 2.10473 2.07615 2.10651 2.08736 2.08930 2.10303 2.07028 2.10975 1.87334 1.90614 1.92217 1.93623 1.93885 1.88716 2.09491 2.09386 2.09440 2.09858 2.09189 2.09272 1.92866 1.93030 1.92567 1.89320 1.89605 1.88895 2.08717 2.09751 2.09849 2.80998 -1.34103 0.77754 -3.11849 -1.01805 1.05188 -1.01592 -3.12976 1.10640 2.97856 0.86472 -1.18230 1.01558 -1.10049 3.12217 -2.99188 1.17523 -0.88530 -1.55052 0.59377 2.66508 2.46237 -1.67654 0.39478 0.97449 -1.12432 3.10750 3.07629 0.97748 -1.07388 -1.16823 3.01615 0.96478 -0.97975 -3.11468 1.11888 1.16592 -0.96901 -3.01863 -3.06627 1.08198 -0.96764 -0.94411 1.15251 -3.08081 1.14712 -3.03943 -0.98958 -3.06441 -0.96778 1.08207 0.94957 -1.14653 3.08590 3.07156 0.97546 -1.07529 -1.13937 3.04771 0.99696 -1.36614 2.78673 0.68130 2.74264 0.61232 -1.49310 0.73050 -1.39982 2.77794 2.61727 -0.56797 -1.59962 1.49833 0.49582 -2.68942 3.09323 -0.05345 -0.00543 3.13108 -3.09552 0.06285 0.00305 -3.12176 0.00279 3.13839 -3.13371 0.00189 0.00196 -3.13792 3.12639 -0.01348 3.12216 -1.06440 1.02498 1.04093 3.13756 -1.05625 -1.05875 1.03788 3.12726 0.00227 3.13793 -3.13333 0.00234 -0.00463 -3.14029 3.13524 -0.00042 0.00002 -0.00002 0.00002 0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00022 -0.00020 -0.00020 -0.00022 0.00002 -0.00001 0.00001 0.00002 -0.00002 0.00001 0.00002 -0.00001 0.00002 -0.00007 -0.00003 -0.00005 -0.00004 0.00000 -0.00002 -0.00005 -0.00001 -0.00003 -0.00025 -0.00012 -0.00029 -0.00037 -0.00024 -0.00041 -0.00043 -0.00029 -0.00046 0.00059 0.00053 0.00051 0.00045 0.00071 0.00064 -0.00007 -0.00008 -0.00001 -0.00002 0.00009 0.00009 0.00003 0.00003 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00070 -0.00065 -0.00063 -0.00071 -0.00066 -0.00065 -0.00065 -0.00060 -0.00059 0.00002 0.00005 0.00003 0.00005 0.00000 -0.00003 0.00000 -0.00002 2.77663 2.78169 2.79955 2.80059 2.79008 2.91428 2.09212 2.12508 2.91617 2.12359 2.08837 2.92133 2.09213 2.09269 2.92217 2.09245 2.09215 2.09818 2.09110 2.93099 2.10994 2.08974 2.89144 2.10426 2.67765 2.67856 2.67100 2.07506 2.66968 2.07099 2.88873 2.10234 2.10033 2.67297 2.07140 2.67374 2.07155 2.08907 2.08634 2.08564 2.07103 1.97926 1.95956 1.97068 1.99615 1.94119 1.89739 1.93790 1.91788 1.90283 1.86512 1.93406 1.94732 1.88725 1.89672 1.92084 1.87684 1.93000 1.89824 1.91043 1.91084 1.93202 1.88136 1.93320 1.91004 1.89471 1.93210 1.91092 1.88176 1.92143 1.90765 1.92901 1.90852 1.92961 1.86666 1.95977 1.95438 1.91275 1.90047 1.86311 1.86895 1.84304 1.95277 1.91240 1.95572 1.89045 1.90758 2.10156 2.10467 2.07615 2.10650 2.08735 2.08932 2.10304 2.07021 2.10981 1.87337 1.90616 1.92223 1.93620 1.93877 1.88717 2.09492 2.09386 2.09439 2.09857 2.09187 2.09274 1.92866 1.93032 1.92562 1.89323 1.89603 1.88897 2.08717 2.09749 2.09851 2.80984 -1.34126 0.77730 -3.12064 -1.02022 1.04977 -1.01625 -3.13016 1.10603 2.97899 0.86508 -1.18191 1.01588 -1.10018 3.12248 -2.99232 1.17481 -0.88571 -1.54985 0.59459 2.66592 2.46383 -1.67492 0.39641 0.97474 -1.12405 3.10774 3.07660 0.97780 -1.07358 -1.16787 3.01652 0.96514 -0.97991 -3.11485 1.11870 1.16572 -0.96922 -3.01886 -3.06647 1.08177 -0.96786 -0.94409 1.15250 -3.08080 1.14714 -3.03945 -0.98956 -3.06439 -0.96780 1.08209 0.94950 -1.14656 3.08585 3.07152 0.97546 -1.07531 -1.13942 3.04771 0.99694 -1.36639 2.78661 0.68101 2.74227 0.61208 -1.49351 0.73007 -1.40011 2.77748 2.61786 -0.56744 -1.59911 1.49878 0.49653 -2.68877 3.09316 -0.05353 -0.00543 3.13107 -3.09543 0.06294 0.00308 -3.12173 0.00277 3.13837 -3.13372 0.00187 0.00194 -3.13794 3.12636 -0.01352 3.12146 -1.06505 1.02434 1.04022 3.13689 -1.05690 -1.05940 1.03727 3.12667 0.00230 3.13798 -3.13330 0.00239 -0.00463 -3.14031 3.13524 -0.00044 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000005 0.009902 0.001532 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.844044e-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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 16 17 9 13 3 4 8 5 18 19 6 20 21 7 22 23 7 24 25 26 27 9 28 29 10 30 11 12 14 31 15 32 16 33 34 17 35 17 36 37 38 39 40 1.4693 1.4721 1.4814 1.4819 1.4764 1.5422 1.1071 1.1245 1.5432 1.1238 1.1051 1.5459 1.1071 1.1074 1.5463 1.1073 1.1071 1.1103 1.1066 1.551 1.1165 1.1058 1.5301 1.1135 1.417 1.4174 1.4134 1.0981 1.4127 1.0959 1.5286 1.1125 1.1114 1.4145 1.0961 1.4149 1.0962 1.1055 1.104 1.1037 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 3 3 4 2 2 2 5 5 18 2 2 2 6 6 20 3 3 3 7 7 22 4 4 4 7 7 24 5 5 5 6 6 26 2 2 2 9 9 28 1 1 1 8 8 10 9 9 11 10 10 14 10 10 15 1 1 1 16 16 33 11 11 17 12 12 17 13 13 13 37 37 38 14 14 15 1 2 2 2 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 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 13 4 8 8 5 18 19 18 19 19 6 20 21 20 21 21 7 22 23 22 23 23 7 24 25 24 25 25 6 26 27 26 27 27 9 28 29 28 29 29 8 10 30 10 30 30 11 12 12 14 31 31 15 32 32 16 33 34 33 34 34 17 35 35 17 36 36 37 38 39 38 39 39 15 40 40 113.4092 112.2905 112.9211 114.3854 111.2237 108.7104 111.039 109.8839 109.0215 106.8634 110.8134 111.5753 108.13 108.6735 110.0564 107.5351 110.5823 108.7603 109.4587 109.4835 110.6967 107.7934 110.7653 109.4352 108.5596 110.7014 109.4878 107.817 110.0909 109.3011 110.523 109.3509 110.5585 106.9507 112.2853 111.9759 109.5982 108.8839 106.7539 107.0803 105.5979 111.8914 109.5771 112.0563 108.3078 109.2913 120.4069 120.592 118.9547 120.6941 119.5972 119.7081 120.495 118.6181 120.8798 107.3346 109.2139 110.1322 110.9378 111.0882 108.1263 120.0293 119.9693 120.0005 120.2398 119.8562 119.9039 110.5039 110.5981 110.333 108.4724 108.6356 108.2286 119.5862 120.1783 120.2346 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 9 9 9 4 4 4 8 8 8 3 3 3 8 8 8 3 3 3 4 4 4 2 2 2 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 2 2 2 28 28 28 29 29 29 1 1 8 8 30 30 9 9 12 12 9 9 11 11 10 10 31 31 10 10 32 32 1 1 1 33 33 33 34 34 34 11 11 35 35 12 12 36 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 9 9 9 13 13 13 3 3 3 3 3 3 4 4 4 4 4 4 8 8 8 8 8 8 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 8 10 30 16 33 34 5 18 19 5 18 19 6 20 21 6 20 21 9 28 29 9 28 29 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 210.1665999999999 AuxInfo=1/0/N:16,13,17,7,14,15,5,6,11,12,3,4,8,10,9,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,5.3,6.3,9.3,10.3,14.3/rA:40ONCCCCCCCC3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s1s8;s9;s10;s10;s1;s11;s12;s13;s14s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s12;s13;s13;s14;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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0.28878 0.52054 0.26335 0.51918 0.27603 0.51710 0.23817 0.52583 0.26384 0.52114 0.23505 0.51733 0.19828 0.52315 0.29323 0.52202 0.25901 0.52121 0.24968 0.52136 0.24676 0.51358 0.28335 0.51323 0.26425 0.51285 0.25701 0.52072 0.24712 0.4646 -0.9721 1.1995 1.6123 -97.5250 -102.8442 -100.2791 2.1786 -1.7533 -0.3424 2.6911 -2.6281 -0.0630 2.1786 -1.7533 -0.3424 46.2226 -0.8305 -6.6423 15.1545 -14.9221 -11.7314 12.4138 -5.2449 8.9034 -11.4355 -5198.1623 -1420.6272 -582.5259 -129.5278 -36.8733 -24.5709 -4.7600 0.0399 -12.0694 -1115.5293 -980.5350 -329.9906 -25.2551 28.3931 -10.8847 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 0 210.1665999999999 AuxInfo=1/0/N:16,13,17,7,14,15,5,6,11,12,3,4,8,10,9,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,5.3,6.3,9.3,10.3,14.3/rA:40ONCCCCCCCC3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s1s8;s9;s10;s10;s1;s11;s12;s13;s14s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s12;s13;s13;s14;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.059918 0.000000 4.180974 1.481409 0.000000 3.950307 1.481946 2.460926 0.000000 5.142372 2.495402 1.542191 2.939253 0.000000 4.946262 2.490546 2.931645 1.543193 2.534408 0.000000 5.760333 2.937901 2.538575 2.542573 1.545888 1.546336 0.000000 2.406233 1.476409 2.465359 2.486493 3.822358 3.833253 4.364323 0.000000 1.469268 2.514412 3.289341 3.749570 4.525209 4.876188 5.366040 1.551031 0.000000 2.485228 3.836989 4.421011 5.012479 5.800611 6.273761 6.699427 2.555243 1.530097 0.000000 3.748207 4.550726 4.702009 5.850420 6.091494 7.039729 7.182860 3.415904 2.558055 1.416954 0.000000 2.894608 4.763426 5.586674 5.691140 6.972201 7.056273 7.696956 3.366329 2.560821 1.417429 2.441619 0.000000 1.472067 4.219937 5.127125 5.197797 5.901052 5.959324 6.677552 3.738944 2.458519 3.139364 4.172885 3.512134 0.000000 4.904996 5.872278 6.011364 7.096853 7.432994 8.359297 8.504791 4.637809 3.861051 2.459721 1.413441 2.824771 5.234843 0.000000 4.284814 6.038049 6.726324 6.965554 8.170705 8.372778 8.943462 4.600454 3.860808 2.457090 2.820409 1.412741 4.721130 2.445179 0.000000 2.417570 5.121386 6.207486 5.782308 6.801856 6.398852 7.343458 4.785527 3.766651 4.464374 5.612941 4.502990 1.528636 6.585183 5.664511 0.000000 5.124390 6.512808 6.911473 7.587639 8.376046 8.957050 9.306586 5.128362 4.373881 2.844603 2.449409 2.451755 5.467289 1.414476 1.414891 6.611216 0.000000 4.044545 2.114825 1.107108 3.407170 2.182990 3.928558 3.499672 2.629428 2.959215 3.931431 3.977646 5.242972 4.780659 5.296823 6.303069 6.034824 6.330271 0.000000 4.930476 2.157615 1.124543 2.771568 2.184816 3.372289 2.834119 2.814557 3.895463 4.775900 4.914774 5.878417 6.002536 6.086914 6.889450 7.114680 6.983135 1.792374 0.000000 4.731737 2.164202 2.776673 1.123757 3.376983 2.180540 2.831931 2.844483 4.322919 5.370100 6.093736 5.994436 6.072963 7.231757 7.148247 6.728899 7.702953 3.776807 2.613687 0.000000 3.613699 2.106347 3.400263 1.105121 3.930244 2.184597 3.502099 2.655996 3.772559 4.993931 6.041675 5.425600 4.897162 7.235486 6.728341 5.249264 7.536123 4.210548 3.767045 1.797905 0.000000 4.863493 2.771767 2.168470 3.354565 1.107110 2.817199 2.181085 4.079477 4.455743 5.826515 6.185090 7.003400 5.386686 7.574855 8.256448 6.201715 8.510154 2.477315 3.093506 4.062730 4.158173 0.000000 6.049493 3.445151 2.177743 3.935860 1.107410 3.503620 2.196860 4.631361 5.277320 6.417136 6.484821 7.671564 6.735131 7.765542 8.781702 7.728624 8.827354 2.524089 2.478600 4.186950 4.974024 1.789235 0.000000 5.762571 3.441786 3.931165 2.178222 3.503673 1.107280 2.197217 4.650463 5.792453 7.144959 7.970101 7.806046 6.822866 9.248478 9.107020 7.111201 9.763285 4.974004 4.186539 2.474764 2.529212 3.838242 4.359733 0.000000 4.638594 2.759978 3.340169 2.166738 2.813574 1.107118 2.181541 4.082785 4.819167 6.310111 7.152041 7.083231 5.446042 8.516363 8.457728 5.730000 9.099607 4.150662 4.052626 3.088600 2.473221 2.643902 3.837249 1.789406 0.000000 6.369247 3.361820 2.825012 2.827252 2.181108 2.182147 1.110314 4.626115 5.820411 7.016722 7.414759 7.985066 7.415608 8.655310 9.149289 8.152742 9.453042 3.838749 2.662121 2.658390 3.842460 3.093809 2.499923 2.503873 3.094929 0.000000 6.578588 3.937584 3.503690 3.507360 2.194014 2.194861 1.106568 5.396597 6.289758 7.671986 8.144338 8.688820 7.365871 9.489320 9.960771 7.927551 10.324138 4.347602 3.846698 3.842873 4.350071 2.505958 2.558457 2.556890 2.509654 1.781490 0.000000 3.346384 2.158739 2.588172 3.077223 4.103723 4.436072 4.709470 1.116522 2.184786 2.619203 3.099640 3.473367 4.602156 4.180937 4.465054 5.762050 4.762466 2.652287 2.517615 3.057232 3.428732 4.571339 4.712105 5.208999 4.877998 4.742165 5.790626 0.000000 2.453828 2.120841 3.369036 2.521659 4.600603 4.000167 4.841665 1.105850 2.148827 2.931953 4.030203 3.275242 3.920498 5.091875 4.516337 4.695116 5.295450 3.699024 3.617447 2.801933 2.259352 4.854764 5.493002 4.618210 4.256327 5.060578 5.863137 1.787405 0.000000 2.120177 2.606788 2.952528 4.028375 4.028087 4.890824 5.119307 2.175025 1.113543 2.169555 2.679109 3.429482 2.607117 4.077386 4.603935 4.033174 4.866760 2.339227 3.718452 4.675749 4.271806 3.826364 4.662892 5.915713 4.754421 5.661037 5.955031 2.679135 3.042696 0.000000 4.085177 4.351679 4.178650 5.748644 5.470426 6.778521 6.702915 3.510266 2.758623 2.179555 1.098074 3.437552 4.450472 2.177597 3.918454 5.964023 3.442383 3.294642 4.410579 6.008027 6.121293 5.564019 5.724131 7.769904 6.898688 6.942466 7.610463 3.153105 4.357082 2.456194 0.000000 2.548114 4.724845 5.787121 5.444742 7.083445 6.795391 7.636990 3.411075 2.745026 2.167536 3.428679 1.095924 3.261358 3.920521 2.187724 3.930795 3.449953 5.607474 6.149701 5.818656 4.978883 7.064912 7.900456 7.455663 6.755631 7.976907 8.600586 3.774413 3.018437 3.748321 4.334411 0.000000 2.117209 4.133694 4.790456 5.227883 5.372905 5.772223 6.293016 3.953860 2.701846 3.579500 4.354536 4.281430 1.112511 5.527084 5.466688 2.188576 6.005816 4.340538 5.767125 6.162171 5.119944 4.724577 6.125096 6.720346 5.186229 7.107732 6.887136 4.792618 4.382071 2.374296 4.358537 4.206849 0.000000 2.128038 4.929135 5.730576 6.009154 6.650151 6.894323 7.535482 4.192487 2.730727 2.834473 3.718487 3.045024 1.111441 4.568379 4.034671 2.189666 4.704930 5.236990 6.515026 6.783463 5.735601 6.196788 7.401476 7.776887 6.462088 8.204973 8.275822 4.867857 4.393288 2.910344 4.141465 2.989112 1.800655 0.000000 5.866293 6.583239 6.505596 7.850334 7.879472 9.052379 9.037630 5.454201 4.735475 3.450471 2.178815 3.920896 6.124013 1.096141 3.439855 7.521335 2.180083 5.704872 6.504373 7.934073 8.095281 8.053469 8.070016 9.967933 9.244654 9.139130 9.997590 4.886911 6.010298 4.772555 2.505192 5.016598 6.287382 5.443006 0.000000 4.929202 6.845510 7.650090 7.639182 9.086619 9.075459 9.762301 5.398361 4.736274 3.447946 3.916615 2.177031 5.332182 3.439211 1.096218 6.045388 2.179480 7.301208 7.799128 7.798801 7.277128 9.168591 9.748508 9.734511 9.149685 9.958468 10.783059 5.315204 5.128282 5.560346 5.014651 2.520989 6.194732 4.634894 4.346829 0.000000 3.391135 6.052126 7.023495 6.776425 7.526716 7.284217 8.150867 5.761318 4.614641 5.198258 6.207750 5.246986 2.177771 7.107072 6.280871 1.105493 7.143073 6.751516 7.979253 7.753910 6.291560 6.821557 8.396688 8.018989 6.534893 9.016288 8.658227 6.704958 5.754685 4.715125 6.515567 4.765380 2.533014 2.541274 7.978809 6.635300 0.000000 2.680118 5.530436 6.743741 6.064962 7.471348 6.841023 7.908338 4.988802 4.069530 4.538199 5.792042 4.234000 2.177876 6.618510 5.303772 1.104048 6.413920 6.634883 7.549365 6.917348 5.385843 6.982637 8.435386 7.458952 6.265526 8.635109 8.561229 5.919420 4.677248 4.586310 6.320807 3.472552 3.106887 2.534312 7.622631 5.501045 1.792896 0.000000 2.657397 4.823302 5.956855 5.278867 6.356520 5.700092 6.728782 4.774787 4.037675 5.023897 6.208529 5.178842 2.174233 7.301634 6.445057 1.103674 7.407561 5.945807 6.903572 6.294576 4.709653 5.715359 7.337327 6.340576 4.933971 7.591821 7.224050 5.842297 4.648370 4.258803 6.456378 4.545260 2.535140 3.104529 8.236416 6.850788 1.794429 1.788670 0.000000 6.189636 7.577104 7.935397 8.625698 9.410276 10.015171 10.345138 6.184038 5.469761 3.940547 3.443446 3.445345 6.474489 2.181829 2.182806 7.561346 1.095945 7.340440 7.943363 8.684435 8.566958 9.569205 9.818783 10.803248 10.182762 10.447770 11.371362 5.753687 6.313397 5.942639 4.348091 4.358224 7.024121 5.645939 2.513482 2.513264 8.035600 7.304684 8.402083 0.000000 0.6978368 0.2397335 0.2014763 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= 212 212 212 212 212 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 11026 NPrTT= 55041 LenC2= 9952 LenP2D= 31827. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.04D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 212 212 212 212 212 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -714.007543817337 -714.116524146292 -0.108980328955 -714.339061985077 -0.222537838785 -714.344628404742 -0.005566419665 -714.350665826908 -0.006037422166 -714.350950210223 -0.000284383315 -714.350973621685 -0.000023411462 -714.350978767970 -0.000005146285 -714.351066800240 -0.000088032270 -714.351067030375 -0.000000230136 -714.351067019235 0.000000011140 -714.351067075772 -0.000000056537 -714.351067078277 -0.000000002505 -714.351067078409 -0.000000000132 -714.351067078469 -0.000000000061 -714.351067078 15 7.117841728464e+02 -4.140196560739e+03 1.474880987874e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905004. IVT= 161190 IEndB= 161190 NGot= 939524096 MDV= 664728141 LenX= 664728141 LenY= 664681044 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.82787334e-01 -3.82435309e-01 4.71900294e-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 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 1 -0.016995109 0.004879756 -0.023640698 0.000196953 0.002401954 0.001412044 -0.013383427 0.014659738 0.001685416 -0.006371306 0.010481748 -0.005499682 -0.004141386 -0.001042260 0.000987404 -0.002592325 -0.000607278 -0.002656483 -0.003939704 0.000516872 0.000836587 -0.000066589 0.018965200 -0.004507863 0.013409638 -0.014662454 -0.002622533 -0.027490565 -0.001045774 0.003515819 0.006201041 -0.009565601 0.008912769 0.013706817 -0.000672590 -0.019644841 0.002299813 0.030428599 0.013654285 0.005189645 -0.009332263 0.008729393 0.005865649 0.002843715 -0.008396596 -0.006399825 0.003326424 -0.006284691 0.013530648 -0.004709030 -0.000491809 0.009899616 0.002167638 -0.000661591 0.000542806 -0.014995748 0.006558551 -0.000539619 -0.015826936 0.004447827 0.005843643 0.000524300 -0.004876872 0.002196990 0.005450565 -0.002523719 -0.000439701 -0.000236176 0.007969285 -0.003539808 -0.004918685 -0.005218687 0.001857380 0.005673290 -0.002469817 -0.000955591 -0.007716334 0.003009423 -0.007222900 0.001938118 0.000671605 0.005666120 -0.012258178 0.007045903 0.002646800 0.000532331 -0.004992372 -0.005682934 -0.003271749 0.010653596 -0.005515694 -0.000645966 0.005194729 -0.006752432 0.005065651 -0.000247160 -0.001020574 -0.001413925 0.012856952 0.008516514 -0.009718226 -0.001049327 0.002983574 -0.004516246 0.004451710 0.004065437 0.002219779 -0.005059640 0.004329456 0.004163776 0.003684908 0.003166203 0.000518899 -0.006007434 -0.005662387 0.002561508 0.000828724 0.006597133 -0.002164441 -0.000255114 0.030428599 0.008042362 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -714.373628434977 -714.373638196048 -0.000009761071 -714.373638190762 0.000000005286 -714.373638218416 -0.000000027654 -714.373638219877 -0.000000001462 -714.373638220686 -0.000000000809 -714.373638220701 -0.000000000015 -714.373638220668 0.000000000034 -714.373638221 8 7.105769023974e+02 -4.082032604953e+03 1.446645696217e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905004. IVT= 161190 IEndB= 161190 NGot= 939524096 MDV= 664728141 LenX= 664728141 LenY= 664681044 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= 23436 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 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 -18.749071 -13.976143 -9.943625 -9.931704 -9.911612 -9.910605 -9.908111 -9.907268 -9.904989 -9.903611 -9.903365 -9.903308 -9.898449 -9.885207 -9.884731 -9.882268 -9.878848 -0.920514 -0.831339 -0.773390 -0.718986 -0.697394 -0.671540 -0.670792 -0.667513 -0.635205 -0.576765 -0.553729 -0.546106 -0.539157 -0.534432 -0.507807 -0.482655 -0.459994 -0.441118 -0.433072 -0.411107 -0.401301 -0.396828 -0.394812 -0.386208 -0.384188 -0.370097 -0.368014 -0.365906 -0.353292 -0.344041 -0.336860 -0.328620 -0.322958 -0.311320 -0.308607 -0.302832 -0.298835 -0.294678 -0.293333 -0.274775 -0.267507 -0.264447 -0.252041 -0.223360 -0.216952 -0.196024 -0.151507 -0.036338 -0.035454 0.074083 0.086409 0.088915 0.094291 0.098000 0.104474 0.108033 0.108406 0.112477 0.122626 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2.734497 2.699617 2.821311 2.779092 2.906924 2.919684 2.860156 3.077176 3.955233 5.251638 57.408476 57.409451 57.405971 57.411140 57.406187 57.412387 57.397274 57.405043 57.382192 57.393746 57.385650 57.383797 57.385862 57.390247 57.382923 80.072572 105.844856 7.105769023974D+02 PT4860.900S 2017-06-27T21:55:10.000+02:00 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 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 H -0.237102 -0.019668 -0.351750 -0.372519 -0.425933 -0.406525 -0.409995 -0.452059 -0.170334 0.434179 -0.467543 -0.400107 -0.227800 -0.233683 -0.244024 -0.702045 -0.251060 0.215794 0.173011 0.169729 0.218772 0.215544 0.190672 0.193030 0.213470 0.192296 0.216114 0.204794 0.244722 0.210330 0.243811 0.284393 0.183626 0.218964 0.229109 0.231879 0.203076 0.222525 0.230139 0.232169 0.00000 -9.91060 -9.90811 -9.90727 -9.90499 -9.90361 -9.90336 -9.90331 -9.89845 -9.88521 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|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 1.13240 0.85934 0.94280 0.93437 1.30725 0.95270 1.14753 0.44691 0.17230 0.38970 1.15935 0.83093 0.82681 0.74910 0.89421 1.20909 0.92038 0.05249 0.36888 0.05125 1.17435 0.81420 0.73188 0.62598 0.90104 0.88261 0.84051 0.10776 0.18125 0.10473 1.17435 0.81422 0.73282 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0.23604 0.15552 0.18643 1.17442 0.81418 0.75496 0.53498 0.90890 0.81232 0.88076 0.15232 0.18899 0.02212 0.51874 0.28229 0.50989 0.31864 0.51091 0.32651 0.51722 0.26256 0.51219 0.28385 0.51396 0.29768 0.51393 0.29685 0.51191 0.28272 0.51298 0.29902 0.51568 0.27151 0.51206 0.28156 0.51177 0.26235 0.51459 0.29370 0.51611 0.25414 0.51251 0.22674 0.51540 0.29555 0.51483 0.28621 0.51630 0.26026 0.51629 0.25962 0.50855 0.28978 0.50925 0.26759 0.50873 0.26145 0.51604 0.25691 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 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 H -0.285305 -0.062484 -0.364315 -0.369451 -0.390191 -0.387935 -0.399421 -0.407228 -0.129184 0.431260 -0.436093 -0.377493 -0.212274 -0.220720 -0.230343 -0.687540 -0.243944 0.198974 0.171476 0.162578 0.220224 0.203953 0.188358 0.189224 0.205370 0.187995 0.212814 0.206379 0.225875 0.191711 0.229753 0.260751 0.189045 0.198958 0.223435 0.224091 0.201668 0.223160 0.229818 0.227050 0.00000 3.10446831e-02 -1.79165541e-01 3.68517591e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0789 -0.4554 0.9367 1.0445 -98.1817 -102.1154 -100.0655 0.5259 -0.8208 -1.0019 1.9392 -1.9945 0.0554 0.5259 -0.8208 -1.0019 38.7688 15.3333 -11.7985 12.9586 -20.0621 -14.9734 11.9185 -6.2413 5.2057 -8.0204 -5251.6234 -1563.2772 -679.5621 -92.6104 -28.1876 55.6996 160.3225 16.3075 140.5916 -1151.2979 -992.2022 -378.0968 22.4320 28.2299 -1.6424 0 -714.3736382 3.324E-9 1.094E-5 1.4417269,-1.4828886,0.0411617,0.3909754,-0.6102643,-0.7448609 C01 [X(C15H23N1O1)] 0.0310447 -0.1791655 0.3685176 @ -0.000003554 0.000036376 -0.000009782 0.000024390 0.000054026 0.000010814 -0.000019998 -0.000025694 0.000022582 -0.000030908 -0.000016888 -0.000025768 0.000010263 0.000003086 -0.000003438 0.000011314 -0.000001451 -0.000015449 -0.000006894 -0.000001720 0.000001078 0.000010934 -0.000022466 0.000001776 0.000005645 -0.000030194 0.000021991 -0.000006667 0.000001179 0.000014604 0.000002397 -0.000002081 -0.000000010 0.000018007 -0.000002414 -0.000006192 -0.000002992 -0.000030103 -0.000005514 -0.000005335 0.000004853 0.000000300 -0.000006409 -0.000001845 0.000010324 0.000007739 0.000003078 -0.000007386 -0.000003692 0.000002454 0.000006668 -0.000003623 0.000001174 -0.000000674 0.000002800 0.000007952 -0.000004591 0.000003200 0.000003281 0.000004717 0.000001046 -0.000004308 0.000000459 -0.000003254 0.000002483 -0.000005146 -0.000002805 0.000007456 -0.000004393 0.000001566 0.000000084 -0.000000532 0.000002485 -0.000002484 -0.000005031 0.000001018 0.000003794 -0.000001756 0.000001831 0.000001979 -0.000006859 -0.000001588 0.000000745 -0.000001013 0.000000655 0.000000618 0.000003576 0.000000398 0.000010963 -0.000010502 -0.000002661 0.000004351 0.000002460 -0.000004435 -0.000002449 0.000008601 0.000000351 0.000005117 -0.000007610 -0.000001059 0.000001479 -0.000000409 -0.000002149 0.000003416 0.000006511 0.000000035 -0.000004260 0.000007536 -0.000001258 -0.000002581 -0.000006370 0.000003251 -0.000002781 -0.000001268 0.000003391 -0.000003990 -0.000004584 -0.000003435 -0.000002231 0.000010284 210.1665999999999 AuxInfo=1/0/N:16,13,17,7,14,15,5,6,11,12,3,4,8,10,9,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,5.3,6.3,9.3,10.3,14.3/rA:40ONCCCCCCCC3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s1s8;s9;s10;s10;s1;s11;s12;s13;s14s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s12;s13;s13;s14;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000099794 EM64L-G09RevD.01 27-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C15H23NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1665999999999 0 1 AuxInfo=1/0/N:16,13,17,7,14,15,5,6,11,12,3,4,8,10,9,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,5.3,6.3,9.3,10.3,14.3/rA:40ONCCCCCCCC3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s1s8;s9;s10;s10;s1;s11;s12;s13;s14s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s12;s13;s13;s14;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24869.inp" -scrdir="/scratch/" chk=000099794-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 000099794 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 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 1 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 1.0078250 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 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 (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| 0.000511 0.000098 0.074607 0.027374 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.588984e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1210.4363697483 216 500 216 64 64 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 40 40 40 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 0 210.1665999999999 AuxInfo=1/0/N:16,13,17,7,14,15,5,6,11,12,3,4,8,10,9,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,5.3,6.3,9.3,10.3,14.3/rA:40ONCCCCCCCC3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s1s8;s9;s10;s10;s1;s11;s12;s13;s14s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s12;s13;s13;s14;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.059918 0.000000 4.180974 1.481409 0.000000 3.950308 1.481946 2.460926 0.000000 5.142371 2.495402 1.542191 2.939253 0.000000 4.946261 2.490546 2.931645 1.543193 2.534408 0.000000 5.760333 2.937902 2.538575 2.542573 1.545889 1.546337 0.000000 2.406232 1.476409 2.465360 2.486493 3.822358 3.833252 4.364323 0.000000 1.469268 2.514412 3.289341 3.749571 4.525209 4.876188 5.366041 1.551030 0.000000 2.485228 3.836989 4.421011 5.012480 5.800611 6.273761 6.699428 2.555243 1.530097 0.000000 3.748206 4.550726 4.702009 5.850420 6.091493 7.039729 7.182860 3.415904 2.558055 1.416954 0.000000 2.894608 4.763427 5.586675 5.691141 6.972201 7.056273 7.696957 3.366329 2.560822 1.417429 2.441619 0.000000 1.472067 4.219937 5.127125 5.197798 5.901052 5.959324 6.677553 3.738943 2.458519 3.139364 4.172885 3.512134 0.000000 4.904996 5.872278 6.011364 7.096853 7.432993 8.359297 8.504791 4.637809 3.861050 2.459720 1.413440 2.824771 5.234843 0.000000 4.284813 6.038048 6.726324 6.965554 8.170704 8.372778 8.943462 4.600453 3.860808 2.457089 2.820408 1.412740 4.721130 2.445179 0.000000 2.417570 5.121386 6.207486 5.782308 6.801855 6.398851 7.343458 4.785527 3.766651 4.464374 5.612941 4.502990 1.528637 6.585183 5.664511 0.000000 5.124389 6.512808 6.911473 7.587639 8.376046 8.957050 9.306587 5.128362 4.373881 2.844603 2.449410 2.451755 5.467289 1.414477 1.414891 6.611217 0.000000 4.044545 2.114825 1.107108 3.407171 2.182990 3.928559 3.499673 2.629428 2.959214 3.931431 3.977646 5.242973 4.780660 5.296822 6.303069 6.034825 6.330271 0.000000 4.930476 2.157616 1.124543 2.771568 2.184816 3.372289 2.834119 2.814558 3.895462 4.775900 4.914773 5.878418 6.002536 6.086914 6.889449 7.114680 6.983135 1.792374 0.000000 4.731738 2.164202 2.776673 1.123758 3.376982 2.180540 2.831931 2.844484 4.322920 5.370100 6.093736 5.994437 6.072963 7.231757 7.148247 6.728899 7.702954 3.776808 2.613688 0.000000 3.613699 2.106347 3.400264 1.105121 3.930244 2.184596 3.502100 2.655996 3.772560 4.993932 6.041675 5.425600 4.897162 7.235486 6.728341 5.249264 7.536123 4.210549 3.767045 1.797905 0.000000 4.863493 2.771767 2.168469 3.354565 1.107109 2.817199 2.181085 4.079477 4.455743 5.826514 6.185089 7.003400 5.386686 7.574854 8.256447 6.201716 8.510154 2.477315 3.093505 4.062730 4.158173 0.000000 6.049493 3.445151 2.177743 3.935860 1.107411 3.503621 2.196861 4.631362 5.277320 6.417136 6.484821 7.671565 6.735131 7.765541 8.781702 7.728625 8.827354 2.524090 2.478600 4.186950 4.974024 1.789234 0.000000 5.762571 3.441786 3.931166 2.178223 3.503673 1.107281 2.197217 4.650463 5.792453 7.144959 7.970101 7.806046 6.822866 9.248478 9.107020 7.111201 9.763285 4.974005 4.186540 2.474765 2.529212 3.838243 4.359734 0.000000 4.638594 2.759978 3.340169 2.166738 2.813574 1.107118 2.181541 4.082785 4.819167 6.310111 7.152040 7.083231 5.446042 8.516362 8.457727 5.730000 9.099607 4.150663 4.052627 3.088600 2.473221 2.643902 3.837249 1.789406 0.000000 6.369247 3.361820 2.825012 2.827252 2.181107 2.182147 1.110313 4.626116 5.820410 7.016722 7.414759 7.985067 7.415608 8.655310 9.149288 8.152742 9.453042 3.838749 2.662121 2.658390 3.842460 3.093808 2.499923 2.503873 3.094929 0.000000 6.578588 3.937584 3.503690 3.507361 2.194015 2.194862 1.106568 5.396598 6.289758 7.671987 8.144338 8.688821 7.365872 9.489319 9.960770 7.927551 10.324139 4.347603 3.846698 3.842873 4.350072 2.505959 2.558457 2.556891 2.509655 1.781490 0.000000 3.346383 2.158739 2.588172 3.077224 4.103723 4.436072 4.709471 1.116522 2.184785 2.619203 3.099640 3.473367 4.602156 4.180936 4.465054 5.762050 4.762465 2.652288 2.517616 3.057232 3.428732 4.571339 4.712105 5.209000 4.877998 4.742165 5.790627 0.000000 2.453828 2.120841 3.369036 2.521660 4.600603 4.000167 4.841666 1.105849 2.148827 2.931952 4.030202 3.275242 3.920498 5.091875 4.516336 4.695116 5.295449 3.699024 3.617448 2.801934 2.259353 4.854764 5.493003 4.618211 4.256327 5.060578 5.863137 1.787405 0.000000 2.120177 2.606788 2.952528 4.028374 4.028086 4.890823 5.119307 2.175025 1.113542 2.169555 2.679109 3.429482 2.607118 4.077385 4.603935 4.033175 4.866761 2.339227 3.718452 4.675748 4.271806 3.826363 4.662892 5.915713 4.754421 5.661036 5.955031 2.679134 3.042695 0.000000 4.085176 4.351679 4.178651 5.748644 5.470426 6.778520 6.702915 3.510266 2.758622 2.179555 1.098074 3.437552 4.450472 2.177596 3.918453 5.964022 3.442382 3.294642 4.410579 6.008027 6.121293 5.564019 5.724132 7.769905 6.898688 6.942466 7.610464 3.153105 4.357081 2.456193 0.000000 2.548114 4.724844 5.787121 5.444742 7.083444 6.795391 7.636990 3.411075 2.745026 2.167536 3.428678 1.095924 3.261358 3.920521 2.187724 3.930795 3.449952 5.607473 6.149701 5.818657 4.978884 7.064911 7.900456 7.455663 6.755631 7.976907 8.600586 3.774412 3.018436 3.748321 4.334410 0.000000 2.117209 4.133694 4.790456 5.227883 5.372904 5.772223 6.293017 3.953860 2.701846 3.579500 4.354536 4.281430 1.112512 5.527083 5.466688 2.188576 6.005816 4.340538 5.767125 6.162171 5.119945 4.724576 6.125096 6.720346 5.186228 7.107732 6.887136 4.792618 4.382070 2.374296 4.358536 4.206849 0.000000 2.128038 4.929135 5.730576 6.009155 6.650151 6.894322 7.535482 4.192487 2.730728 2.834474 3.718487 3.045024 1.111441 4.568379 4.034671 2.189666 4.704931 5.236991 6.515026 6.783463 5.735602 6.196788 7.401476 7.776888 6.462088 8.204973 8.275823 4.867857 4.393288 2.910345 4.141464 2.989112 1.800655 0.000000 5.866293 6.583239 6.505597 7.850335 7.879472 9.052378 9.037630 5.454201 4.735475 3.450471 2.178815 3.920896 6.124013 1.096142 3.439855 7.521336 2.180083 5.704872 6.504372 7.934073 8.095281 8.053469 8.070016 9.967933 9.244654 9.139129 9.997590 4.886911 6.010298 4.772555 2.505192 5.016598 6.287382 5.443006 0.000000 4.929202 6.845510 7.650090 7.639182 9.086619 9.075459 9.762302 5.398361 4.736275 3.447946 3.916615 2.177031 5.332183 3.439211 1.096219 6.045389 2.179480 7.301208 7.799128 7.798802 7.277129 9.168591 9.748509 9.734512 9.149686 9.958468 10.783060 5.315203 5.128282 5.560346 5.014650 2.520989 6.194733 4.634895 4.346830 0.000000 3.391136 6.052126 7.023496 6.776425 7.526716 7.284217 8.150868 5.761318 4.614642 5.198259 6.207750 5.246987 2.177772 7.107072 6.280871 1.105494 7.143074 6.751516 7.979254 7.753911 6.291561 6.821558 8.396689 8.018990 6.534894 9.016288 8.658228 6.704958 5.754686 4.715126 6.515567 4.765381 2.533014 2.541274 7.978809 6.635301 0.000000 2.680118 5.530436 6.743741 6.064962 7.471348 6.841022 7.908337 4.988801 4.069530 4.538199 5.792041 4.234000 2.177875 6.618510 5.303773 1.104047 6.413920 6.634883 7.549365 6.917348 5.385843 6.982637 8.435386 7.458951 6.265526 8.635109 8.561229 5.919419 4.677248 4.586310 6.320806 3.472552 3.106887 2.534312 7.622632 5.501045 1.792896 0.000000 2.657397 4.823302 5.956855 5.278867 6.356520 5.700091 6.728782 4.774786 4.037675 5.023898 6.208528 5.178842 2.174233 7.301634 6.445056 1.103674 7.407561 5.945807 6.903572 6.294576 4.709653 5.715359 7.337327 6.340575 4.933971 7.591821 7.224050 5.842297 4.648370 4.258803 6.456377 4.545260 2.535141 3.104529 8.236416 6.850788 1.794430 1.788670 0.000000 6.189635 7.577104 7.935397 8.625698 9.410276 10.015171 10.345139 6.184038 5.469761 3.940546 3.443446 3.445344 6.474488 2.181830 2.182806 7.561345 1.095945 7.340440 7.943364 8.684435 8.566958 9.569204 9.818784 10.803248 10.182761 10.447770 11.371362 5.753686 6.313396 5.942639 4.348090 4.358224 7.024121 5.645939 2.513483 2.513263 8.035600 7.304684 8.402083 0.000000 C15H23NO 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 0 210.1665999999999 AuxInfo=1/0/N:16,13,17,7,14,15,5,6,11,12,3,4,8,10,9,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,5.3,6.3,9.3,10.3,14.3/rA:40ONCCCCCCCC3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s1s8;s9;s10;s10;s1;s11;s12;s13;s14s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s12;s13;s13;s14;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6978368 0.2397335 0.2014763 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= 11026 NPrTT= 55041 LenC2= 9952 LenP2D= 31827. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.04D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 211 211 211 211 212 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -714.058146371681 -714.155399812990 -0.097253441309 -714.360671174225 -0.205271361235 -714.366038439207 -0.005367264982 -714.373278122153 -0.007239682946 -714.373662939126 -0.000384816973 -714.373690061027 -0.000027121900 -714.373695733267 -0.000005672240 -714.373575341524 0.000120391743 -714.373575569915 -0.000000228391 -714.373575644831 -0.000000074916 -714.373575736086 -0.000000091255 -714.373575743379 -0.000000007293 -714.373575743742 -0.000000000363 -714.373575743767 -0.000000000025 -714.373575743761 0.000000000006 -714.373575744 16 7.105772578328e+02 -4.082032970621e+03 1.446645767296e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905368. IVT= 161554 IEndB= 161554 NGot= 939524096 MDV= 664727777 LenX= 664727777 LenY= 664680680 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= 23436 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523476 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279755454. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 9.73D-15 1.00D-09 XBig12= 2.46D+02 6.37D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 9.73D-15 1.00D-09 XBig12= 5.40D+01 1.64D+00. 120 vectors produced by pass 2 Test12= 9.73D-15 1.00D-09 XBig12= 1.82D-01 5.36D-02. 120 vectors produced by pass 3 Test12= 9.73D-15 1.00D-09 XBig12= 2.59D-05 7.08D-04. 55 vectors produced by pass 4 Test12= 9.73D-15 1.00D-09 XBig12= 5.65D-09 6.54D-06. 3 vectors produced by pass 5 Test12= 9.73D-15 1.00D-09 XBig12= 2.31D-13 3.87D-08. 2 vectors produced by pass 6 Test12= 9.73D-15 1.00D-09 XBig12= 2.05D-16 1.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 540 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 207.137 14.142 159.259 -9.367 15.774 139.813 308.327 27.960 267.445 -24.501 46.180 255.616 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2943.400S 2017-06-27T22:07:45.000+02:00 -18.74908 -13.97612 -9.94363 -9.93171 -9.91161 -9.91060 -9.90812 -9.90725 -9.90499 -9.90361 -9.90337 -9.90331 -9.89845 -9.88519 -9.88472 -9.88226 -9.87885 -0.92052 -0.83133 -0.77340 -0.71898 -0.69739 -0.67154 -0.67079 -0.66751 -0.63521 -0.57676 -0.55373 -0.54610 -0.53916 -0.53443 -0.50781 -0.48265 -0.46001 -0.44111 -0.43306 -0.41110 -0.40130 -0.39683 -0.39481 -0.38621 -0.38419 -0.37009 -0.36801 -0.36591 -0.35329 -0.34404 -0.33686 -0.32863 -0.32295 -0.31132 -0.30861 -0.30283 -0.29883 -0.29468 -0.29333 -0.27477 -0.26751 -0.26445 -0.25205 -0.22336 -0.21695 -0.19603 -0.15150 -0.03634 -0.03545 0.07408 0.08642 0.08891 0.09430 0.09800 0.10448 0.10803 0.10841 0.11248 0.12262 0.13193 0.13208 0.13536 0.13814 0.14323 0.15014 0.15531 0.16391 0.16713 0.16977 0.17505 0.17798 0.17997 0.18933 0.18987 0.19469 0.19804 0.20508 0.20826 0.21106 0.21801 0.22184 0.22609 0.22772 0.23576 0.24424 0.24693 0.26537 0.26722 0.27313 0.28283 0.28387 0.29318 0.29710 0.30191 0.30663 0.31579 0.32068 0.32614 0.33882 0.34200 0.35033 0.35621 0.36380 0.36894 0.37151 0.37574 0.37741 0.38557 0.39304 0.40309 0.40988 0.42202 0.43134 0.43327 0.44391 0.44714 0.45068 0.46067 0.47795 0.48703 0.49029 0.49998 0.50886 0.51577 0.52564 0.54453 0.56309 0.58328 0.59656 0.61967 0.63182 0.64013 0.65814 0.68356 0.70116 0.74030 0.75258 0.80191 0.82448 0.84964 0.86247 0.86603 0.88209 0.89991 0.91102 0.92498 0.93725 0.95418 0.95793 0.97165 0.98088 1.00505 1.01235 1.01533 1.04261 1.05264 1.06908 1.07325 1.08580 1.09834 1.11337 1.12061 1.12975 1.13715 1.14241 1.14960 1.16445 1.17517 1.17882 1.20348 1.21093 1.23152 1.25335 1.28268 1.33027 1.35535 1.38733 1.41142 1.46366 1.51773 1.60611 1.78609 22.32099 22.49207 22.51564 22.54030 22.56014 22.59098 22.60091 22.62070 22.63076 22.66581 22.66899 22.67865 22.68794 22.69555 22.78439 31.56442 41.56939 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 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 H -0.285264 -0.062382 -0.364047 -0.369502 -0.390480 -0.387877 -0.399153 -0.407406 -0.129123 0.431299 -0.436184 -0.377439 -0.212319 -0.220690 -0.230338 -0.687561 -0.243968 0.198926 0.171388 0.162536 0.220252 0.203980 0.188398 0.189181 0.205320 0.187896 0.212770 0.206356 0.225931 0.191696 0.229752 0.260781 0.189053 0.198968 0.223419 0.224100 0.201670 0.223173 0.229820 0.227066 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 O N C C C C C C C C C C C C C C C -0.285264 -0.062382 0.006267 0.013285 0.001898 0.006624 0.001513 0.024881 0.062573 0.431299 -0.206431 -0.116658 0.175702 0.002729 -0.006238 -0.032898 -0.016902 0.00000 -2.99472668e-02 -2.83604563e-01 -2.96031171e-01 2.07137274e+02 1.41423066e+01 1.59258691e+02 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