Gaussian 09 GINC-KIMIK2069 CBGUSER 000201776 EM64L-G09RevD.01 8-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 246.15409999999986 0 1 AuxInfo=1/0/N:10,11,19,6,7,17,18,15,16,9,12,14,8,13,5,2,4,3,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:38OO1OO1NCCC3CCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s5;s1s8;s6;s7;;s1s4s12;s3s12;s12;s14;s15;s16s17;s3;s6;s6;s7;s7;s9;s9;s10;s10;s10;s11;s11;s11;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14500.inp" -scrdir="/scratch/" chk=000201776.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 000201776 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 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 9 9 10 10 10 11 11 11 12 12 12 14 15 15 16 16 17 17 18 19 19 19 9 13 8 14 19 13 6 7 8 10 20 21 11 22 23 9 24 25 26 27 28 29 30 31 13 14 15 16 17 32 18 33 18 34 35 36 37 38 1.4382 1.4008 1.2217 1.3698 1.4499 1.2046 1.4832 1.4906 1.3942 1.5286 1.1149 1.1133 1.527 1.1111 1.1191 1.5304 1.1056 1.1085 1.0967 1.0976 1.0961 1.0961 1.0947 1.0995 1.4731 1.4129 1.4054 1.405 1.395 1.1014 1.3954 1.0843 1.4001 1.0876 1.0913 1.099 1.0937 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 14 6 6 7 5 5 5 10 10 20 5 5 5 11 11 22 2 2 5 1 1 1 8 8 24 6 6 6 26 26 27 7 7 7 29 29 30 13 13 14 1 1 4 3 3 12 12 12 17 14 14 18 15 15 18 16 16 17 3 3 3 36 36 37 1 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 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 17 17 17 18 18 18 19 19 19 19 19 19 13 19 7 8 8 10 20 21 20 21 21 11 22 23 22 23 23 5 9 9 8 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 14 15 15 4 12 12 12 16 16 17 32 32 18 33 33 18 34 34 17 35 35 36 37 38 37 38 38 117.0279 118.3078 117.3009 123.6379 119.0536 111.7965 108.8331 109.8804 109.8967 110.5554 105.6831 111.4863 109.0127 108.3191 110.9341 109.7505 107.2078 120.7707 122.0516 117.1776 106.3039 103.379 110.6557 112.8052 112.2813 110.9442 112.2239 111.6047 111.0918 106.6477 107.5422 107.4658 110.8812 112.4926 111.0911 107.7655 107.1856 107.1824 123.2555 117.7564 118.9746 120.6024 107.1281 132.2359 114.1075 125.0132 120.8668 120.3502 118.5611 121.0877 118.859 121.1287 120.0123 119.9136 119.8912 120.1951 121.0162 119.3501 119.6334 101.3656 110.3517 110.2714 110.9118 111.1456 112.2833 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 9 9 19 19 14 14 14 7 7 7 8 8 8 6 6 6 8 8 8 6 6 7 7 5 5 5 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 2 2 2 5 5 5 14 14 15 15 13 13 15 15 13 13 14 14 3 3 12 12 12 12 32 32 14 14 33 33 15 15 34 34 1 1 1 1 1 3 3 3 3 3 5 5 5 5 5 5 5 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 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 9 9 9 13 13 14 14 19 19 19 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 8 24 25 4 12 12 16 36 37 38 10 20 21 10 20 21 11 22 23 11 22 23 2 9 2 9 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 1 24 25 1 24 25 1 4 1 4 3 16 3 16 17 32 17 32 18 33 18 33 18 34 18 34 17 35 17 35 16 35 16 35 -89.0851 151.9238 33.0857 -17.7305 160.4075 177.1549 -4.1291 -178.2795 -60.707 63.9136 -95.8315 25.7464 141.0263 83.1547 -155.2674 -39.9875 -80.652 42.1523 158.4923 100.3136 -136.8822 -20.5421 -178.889 1.0112 0.0805 179.9806 -60.5901 59.0578 178.9746 178.4476 -61.9046 58.0122 62.1686 -178.1836 -58.2668 -178.1638 61.0779 -59.0806 60.1387 -60.6196 179.2219 -58.1487 -178.907 60.9345 6.9659 119.5795 -114.1679 -172.9329 -60.3192 65.9334 124.7992 -57.3656 -56.5509 121.2843 -4.2109 177.0143 177.1549 -1.62 -177.2122 2.4391 1.4972 -178.8515 -177.902 1.9883 0.7326 -179.3771 -0.5043 179.4952 179.8533 -0.1472 0.2923 -179.8942 -179.5992 0.2143 -0.4088 179.7782 179.5917 -0.2213 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 228 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 38 38 38 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= 11628 NPrTT= 59109 LenC2= 9935 LenP2D= 31393. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 6.37D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00168 0.00339 0.00393 0.00412 0.00586 0.00658 0.00757 0.00909 0.01041 0.01717 0.01738 0.01885 0.01962 0.02045 0.02064 0.02073 0.02081 0.02092 0.02119 0.02120 0.02137 0.03707 0.04153 0.04203 0.05327 0.05389 0.05524 0.05540 0.05597 0.05695 0.06144 0.06351 0.07135 0.09356 0.09537 0.09927 0.10628 0.11554 0.12682 0.13048 0.14019 0.15412 0.15929 0.15980 0.15997 0.16000 0.16000 0.16000 0.16004 0.16007 0.16023 0.16059 0.16163 0.16319 0.21287 0.21992 0.22014 0.22230 0.22678 0.22977 0.24284 0.24736 0.24955 0.24984 0.25057 0.25117 0.25269 0.26610 0.27279 0.29449 0.29575 0.30441 0.30967 0.31805 0.32225 0.32389 0.32524 0.32751 0.33177 0.33486 0.33604 0.33769 0.33800 0.33969 0.34090 0.34107 0.34157 0.34296 0.34347 0.34409 0.34697 0.34742 0.35108 0.35486 0.35719 0.38425 0.40458 0.41436 0.41979 0.43774 0.44564 0.45731 0.46066 0.46620 0.47948 0.52128 0.82146 0.99331 RFO step: Lambda=-3.45067746D-08. 1 2 3 0.00165249 0.00000102 0.00000000 0.00000038 0.00000006 0.00000006 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 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 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 2.76318 2.68535 2.39822 2.63577 2.76881 2.36151 2.79725 2.80581 2.62025 2.92136 2.09131 2.08585 2.91648 2.09089 2.08447 2.92716 2.08235 2.09294 2.08729 2.08741 2.08915 2.08915 2.08956 2.08424 2.81236 2.70097 2.67823 2.67968 2.66513 2.06702 2.66855 2.06665 2.66914 2.06802 2.07116 2.07760 2.09200 2.09310 2.01495 2.06098 2.05227 2.16850 2.06228 1.97729 1.87954 1.91488 1.91323 1.92237 1.85186 1.96169 1.88530 1.87698 1.93363 1.91305 1.89099 2.13786 2.11484 2.03047 1.90239 1.84523 1.91142 1.95385 1.92566 1.92329 1.94192 1.93667 1.92715 1.88149 1.88890 1.88578 1.92483 1.94776 1.92061 1.88484 1.89037 1.89402 2.12963 2.07089 2.08134 2.13150 1.91195 2.23964 2.03442 2.15865 2.08957 2.11150 2.05518 2.11611 2.09405 2.10369 2.08544 2.08320 2.09689 2.10306 2.10665 2.08013 2.09640 1.82855 1.94245 1.94424 1.91495 1.91661 1.91531 -1.58499 2.59502 0.52322 -0.23177 2.89607 3.13824 -0.03896 -3.12906 -1.06074 1.08292 -1.49223 0.62659 2.63477 1.66698 -2.49738 -0.48921 -1.55867 0.57987 2.61740 1.56640 -2.57824 -0.54072 3.12869 -0.00688 0.00481 -3.13076 -1.09097 1.00389 3.09438 3.09243 -1.09590 0.99459 1.06110 -3.12723 -1.03673 3.11892 1.02392 -1.07982 1.00790 -1.08710 3.09235 -1.07804 3.11015 1.00641 0.16416 2.19920 -1.93530 -2.98337 -0.94833 1.20035 2.51250 -0.64394 -0.68475 2.44199 -0.09888 3.07683 3.09869 -0.00878 -3.07490 0.03686 0.01261 3.12436 -3.10554 0.03161 -0.00062 3.13653 -0.00686 3.12569 -3.11756 0.01499 0.00649 -3.13576 -3.13071 0.01023 -0.00279 3.13946 -3.13531 0.00694 0.00003 -0.00008 0.00002 -0.00001 -0.00001 -0.00003 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00002 -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 0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00004 0.00005 0.00008 -0.00001 0.00000 -0.00001 0.00000 -0.00006 0.00004 0.00002 -0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00002 -0.00003 -0.00002 -0.00001 -0.00003 -0.00002 0.00000 -0.00002 -0.00004 -0.00003 0.00001 0.00000 0.00000 -0.00002 -0.00005 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00007 -0.00005 0.00000 -0.00006 0.00007 -0.00002 0.00009 -0.00004 0.00003 -0.00005 0.00000 -0.00002 0.00003 -0.00001 -0.00004 0.00001 0.00004 -0.00001 -0.00007 0.00009 -0.00003 -0.00006 -0.00001 0.00009 -0.00004 0.00005 -0.00006 0.00002 0.00000 0.00002 0.00002 0.00001 -0.00005 0.00001 0.00002 -0.00001 0.00002 0.00002 0.00003 -0.00009 0.00006 0.00000 0.00003 -0.00002 -0.00002 0.00004 -0.00002 -0.00004 0.00003 0.00001 -0.00002 0.00005 -0.00003 0.00000 0.00001 0.00000 0.00003 -0.00003 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00003 -0.00027 -0.00033 -0.00035 -0.00008 -0.00016 0.00009 0.00010 -0.00006 -0.00005 -0.00007 0.00029 0.00037 0.00040 -0.00008 0.00001 0.00004 -0.00005 -0.00009 -0.00004 0.00030 0.00025 0.00030 0.00020 0.00028 -0.00017 -0.00009 0.00016 0.00015 0.00017 0.00004 0.00003 0.00005 0.00004 0.00004 0.00006 0.00004 0.00008 0.00004 0.00004 0.00008 0.00004 0.00002 0.00006 0.00002 0.00016 0.00012 0.00022 0.00008 0.00004 0.00014 -0.00015 -0.00023 -0.00018 -0.00027 -0.00004 -0.00006 0.00000 -0.00002 0.00005 0.00004 0.00001 0.00000 0.00000 -0.00007 0.00001 -0.00006 -0.00001 -0.00004 0.00001 -0.00003 0.00000 0.00000 0.00007 0.00007 0.00000 0.00000 0.00003 0.00003 0.00006 -0.00013 0.00001 -0.00002 -0.00002 -0.00003 0.00001 -0.00002 -0.00003 -0.00002 -0.00003 0.00003 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00002 0.00002 0.00001 -0.00001 0.00002 -0.00005 0.00001 0.00002 0.00003 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00016 -0.00013 0.00002 -0.00002 0.00000 -0.00001 -0.00011 0.00008 0.00001 0.00002 0.00001 -0.00002 -0.00001 0.00001 0.00002 -0.00002 0.00001 -0.00002 -0.00001 0.00003 -0.00011 0.00012 -0.00002 0.00001 0.00007 -0.00008 -0.00003 0.00003 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0.00006 -0.00003 -0.00003 0.00000 -0.00001 -0.00009 0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00004 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00004 -0.00002 -0.00009 0.00003 0.00002 0.00003 0.00000 -0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00023 -0.00017 0.00002 -0.00009 0.00007 -0.00003 -0.00002 0.00003 0.00004 -0.00003 0.00001 -0.00003 0.00002 0.00000 -0.00002 -0.00001 0.00005 -0.00003 -0.00008 0.00012 -0.00014 0.00006 -0.00003 0.00011 0.00003 -0.00003 -0.00009 0.00005 -0.00001 0.00002 0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00011 -0.00013 0.00002 0.00008 -0.00004 -0.00003 -0.00005 -0.00002 0.00007 -0.00007 0.00002 0.00005 -0.00008 0.00009 -0.00002 0.00002 -0.00002 0.00000 0.00003 -0.00005 0.00002 0.00000 -0.00002 -0.00003 0.00001 0.00002 0.00002 -0.00083 -0.00092 -0.00090 -0.00012 -0.00028 0.00018 0.00023 -0.00024 -0.00025 -0.00025 0.00037 0.00038 0.00041 0.00006 0.00007 0.00009 0.00027 0.00023 0.00030 0.00056 0.00052 0.00059 0.00023 0.00047 -0.00008 0.00016 0.00004 0.00004 0.00006 0.00006 0.00006 0.00009 0.00004 0.00004 0.00006 -0.00008 -0.00008 -0.00008 -0.00007 -0.00007 -0.00007 -0.00011 -0.00011 -0.00011 0.00078 0.00083 0.00089 0.00054 0.00059 0.00065 -0.00069 -0.00086 -0.00075 -0.00092 -0.00006 -0.00011 0.00000 -0.00005 0.00007 0.00005 0.00002 0.00000 -0.00002 -0.00002 0.00003 0.00003 0.00003 0.00001 0.00006 0.00004 0.00002 -0.00001 0.00002 -0.00001 -0.00005 -0.00002 -0.00003 0.00000 2.76326 2.68518 2.39827 2.63583 2.76878 2.36148 2.79725 2.80580 2.62016 2.92138 2.09129 2.08587 2.91648 2.09089 2.08448 2.92712 2.08235 2.09295 2.08728 2.08740 2.08914 2.08914 2.08955 2.08423 2.81238 2.70094 2.67820 2.67959 2.66516 2.06704 2.66858 2.06665 2.66911 2.06801 2.07116 2.07761 2.09199 2.09309 2.01518 2.06081 2.05229 2.16842 2.06235 1.97725 1.87952 1.91491 1.91326 1.92235 1.85188 1.96166 1.88532 1.87698 1.93360 1.91304 1.89104 2.13783 2.11476 2.03058 1.90225 1.84530 1.91138 1.95395 1.92569 1.92326 1.94183 1.93672 1.92714 1.88151 1.88894 1.88578 1.92482 1.94775 1.92062 1.88484 1.89037 1.89402 2.12974 2.07076 2.08136 2.13158 1.91190 2.23960 2.03437 2.15863 2.08964 2.11143 2.05521 2.11615 2.09397 2.10379 2.08542 2.08322 2.09686 2.10306 2.10668 2.08008 2.09642 1.82855 1.94243 1.94421 1.91496 1.91663 1.91533 -1.58582 2.59410 0.52231 -0.23189 2.89579 3.13842 -0.03873 -3.12930 -1.06098 1.08267 -1.49186 0.62698 2.63517 1.66704 -2.49731 -0.48911 -1.55841 0.58010 2.61769 1.56696 -2.57772 -0.54013 3.12892 -0.00641 0.00472 -3.13060 -1.09093 1.00392 3.09444 3.09249 -1.09584 0.99468 1.06114 -3.12719 -1.03667 3.11884 1.02384 -1.07990 1.00783 -1.08717 3.09228 -1.07815 3.11004 1.00630 0.16494 2.20003 -1.93441 -2.98283 -0.94774 1.20100 2.51181 -0.64480 -0.68550 2.44108 -0.09894 3.07671 3.09869 -0.00883 -3.07482 0.03690 0.01263 3.12435 -3.10556 0.03159 -0.00058 3.13657 -0.00683 3.12570 -3.11751 0.01503 0.00650 -3.13577 -3.13069 0.01022 -0.00284 3.13944 -3.13534 0.00693 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000010 0.005460 0.001652 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.428871e-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 1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 9 9 10 10 10 11 11 11 12 12 12 14 15 15 16 16 17 17 18 19 19 19 9 13 8 14 19 13 6 7 8 10 20 21 11 22 23 9 24 25 26 27 28 29 30 31 13 14 15 16 17 32 18 33 18 34 35 36 37 38 1.4622 1.421 1.2691 1.3948 1.4652 1.2497 1.4802 1.4848 1.3866 1.5459 1.1067 1.1038 1.5433 1.1065 1.1031 1.549 1.1019 1.1075 1.1045 1.1046 1.1055 1.1055 1.1057 1.1029 1.4882 1.4293 1.4173 1.418 1.4103 1.0938 1.4121 1.0936 1.4124 1.0943 1.096 1.0994 1.107 1.1076 -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 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 9 14 6 6 7 5 5 5 10 10 20 5 5 5 11 11 22 2 2 5 1 1 1 8 8 24 6 6 6 26 26 27 7 7 7 29 29 30 13 13 14 1 1 4 3 3 12 12 12 17 14 14 18 15 15 18 16 16 17 3 3 3 36 36 37 1 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 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 17 17 17 18 18 18 19 19 19 19 19 19 13 19 7 8 8 10 20 21 20 21 21 11 22 23 22 23 23 5 9 9 8 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 14 15 15 4 12 12 12 16 16 17 32 32 18 33 33 18 34 34 17 35 35 36 37 38 37 38 38 115.4483 118.0857 117.5866 124.246 118.1599 113.2902 107.6898 109.7145 109.6198 110.1439 106.1039 112.3966 108.0195 107.543 110.7888 109.6098 108.3459 122.4903 121.1716 116.3372 108.9987 105.724 109.5161 111.9471 110.3323 110.1961 111.2637 110.963 110.4176 107.8015 108.2261 108.0473 110.2844 111.5986 110.0427 107.9932 108.3103 108.5196 122.019 118.6535 119.2518 122.1262 109.5466 128.3217 116.5636 123.6818 119.7235 120.9802 117.7533 121.2439 119.98 120.5328 119.4867 119.3585 120.1428 120.4967 120.7022 119.1828 120.115 104.7684 111.2944 111.3968 109.7188 109.8134 109.739 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 9 9 19 19 14 14 14 7 7 7 8 8 8 6 6 6 8 8 8 6 6 7 7 5 5 5 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 2 2 2 5 5 5 14 14 15 15 13 13 15 15 13 13 14 14 3 3 12 12 12 12 32 32 14 14 33 33 15 15 34 1 1 1 1 1 3 3 3 3 3 5 5 5 5 5 5 5 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 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 9 9 9 13 13 14 14 19 19 19 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 8 24 25 4 12 12 16 36 37 38 10 20 21 10 20 21 11 22 23 11 22 23 2 9 2 9 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 1 24 25 1 24 25 1 4 1 4 3 16 3 16 17 32 17 32 18 33 18 33 18 34 18 34 17 35 17 35 16 35 16 -90.8133 148.6835 29.9782 -13.2795 165.9326 179.8078 -2.2323 -179.2818 -60.7757 62.047 -85.4985 35.9012 150.9609 95.5111 -143.0892 -28.0295 -89.3054 33.2242 149.9657 89.748 -147.7224 -30.9809 179.2605 -0.3943 0.2754 -179.3793 -62.5081 57.5184 177.2948 177.1831 -62.7904 56.986 60.7966 -179.1769 -59.4005 178.7009 58.6663 -61.8689 57.7483 -62.2863 177.1786 -61.7671 178.1983 57.6631 9.4057 126.0051 -110.8844 -170.9346 -54.3353 68.7753 143.9556 -36.8949 -39.2336 139.916 -5.6655 176.2892 177.5421 -0.5031 -176.1786 2.1117 0.7223 179.0126 -177.9341 1.8112 -0.0353 179.71 -0.393 179.0891 -178.6233 0.8588 0.3716 -179.6658 -179.3763 0.5863 -0.16 179.8777 -179.6402 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 246.15409999999986 AuxInfo=1/0/N:10,11,19,6,7,17,18,15,16,9,12,14,8,13,5,2,4,3,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:38OO1OO1NCCC3CCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s5;s1s8;s6;s7;;s1s4s12;s3s12;s12;s14;s15;s16s17;s3;s6;s6;s7;s7;s9;s9;s10;s10;s10;s11;s11;s11;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.609418 0.000000 3.782979 5.804891 0.000000 2.265198 3.575374 3.087291 0.000000 3.667632 2.275798 7.210870 4.524236 0.000000 4.322663 3.645420 7.795613 5.098906 1.483193 0.000000 4.856778 2.754803 8.304989 5.608945 1.490588 2.539640 0.000000 2.376162 1.221675 5.915340 3.425218 1.394246 2.536694 2.486821 0.000000 1.438166 2.412245 4.964591 2.702135 2.497029 2.917688 3.877552 1.530383 0.000000 4.717201 4.375087 8.329210 5.989434 2.494001 1.528571 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0.44573 0.33768 1.13241 0.85928 0.96531 0.84947 1.26626 1.10686 1.04690 0.40262 0.24408 0.38094 1.13227 0.85939 0.94336 0.88958 1.09490 1.08799 1.27181 0.26144 0.27627 0.43271 1.13245 0.85921 0.97445 0.83799 1.21892 1.06939 1.12348 0.38980 0.33349 0.24974 1.15923 0.83107 0.82022 0.70131 0.95005 0.93815 1.18014 0.04575 0.07314 0.44508 1.17432 0.81430 0.73299 0.63686 0.91253 0.81282 0.90643 0.16064 0.09602 0.10810 1.17433 0.81429 0.73310 0.63019 0.89055 0.83316 0.90264 0.14430 0.13233 0.10074 1.17448 0.81414 0.79358 0.20337 0.86289 0.90057 0.75164 0.02751 0.05581 0.15776 1.17430 0.81410 0.74205 0.64841 0.72540 0.92074 0.98581 0.04900 0.13445 0.20120 1.17422 0.81436 0.72806 0.66734 0.92854 0.92474 0.86986 0.22821 0.21252 0.11564 1.17422 0.81436 0.72831 0.66580 0.92950 0.92376 0.87003 0.22851 0.20772 0.12258 1.17422 0.81386 0.75072 0.42896 0.89323 0.90793 0.85400 -0.11751 -0.04441 0.17234 1.17454 0.81376 0.80572 0.23005 0.86086 0.79547 0.82448 0.11168 0.15918 0.07517 1.17441 0.81379 0.77696 0.32021 0.96111 0.78626 0.80478 -0.02113 0.03543 0.16910 1.17440 0.81392 0.75802 0.56533 0.97600 0.88390 0.75117 0.17667 0.03519 0.17967 1.17427 0.81412 0.74653 0.50541 0.93020 0.90230 0.82946 0.16029 0.06165 0.24853 1.17434 0.81414 0.75118 0.51309 0.91326 0.91735 0.80621 -0.03744 0.17010 0.23959 1.17440 0.81409 0.75691 0.52207 0.93871 0.89876 0.77554 0.04937 0.08102 0.20501 1.17433 0.81427 0.75187 0.68233 0.74121 0.94658 0.96306 0.07615 0.20794 0.17981 0.51113 0.26708 0.51334 0.26416 0.51415 0.27915 0.50197 0.24088 0.51161 0.24477 0.50240 0.24671 0.51524 0.25993 0.51224 0.26048 0.51247 0.26434 0.51250 0.26583 0.51570 0.27657 0.51033 0.24076 0.50394 0.18902 0.51943 0.23507 0.51876 0.24690 0.51853 0.25562 0.51327 0.23867 0.51639 0.25809 0.51707 0.26045 1.6321 1.6589 1.2150 2.6253 -67.1710 -106.4587 -118.0164 2.9488 3.1338 0.4620 30.0443 -9.2434 -20.8010 2.9488 3.1338 0.4620 -69.1442 -38.3466 -29.6777 -16.2153 23.7478 -19.3992 -3.6494 -16.1821 -1.0245 17.3183 -6486.8459 -1311.2572 -643.0428 -233.5072 -29.2539 -124.6687 0.3239 -106.8091 46.9069 -1342.9385 -1383.3035 -326.8815 -36.5328 -49.7938 -50.0608 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.15409999999986 AuxInfo=1/0/N:10,11,19,6,7,17,18,15,16,9,12,14,8,13,5,2,4,3,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:38OO1OO1NCCC3CCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s5;s1s8;s6;s7;;s1s4s12;s3s12;s12;s14;s15;s16s17;s3;s6;s6;s7;s7;s9;s9;s10;s10;s10;s11;s11;s11;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.705718 0.000000 4.069716 5.949122 0.000000 2.338725 3.637508 2.898266 0.000000 3.717427 2.328865 7.299649 4.569672 0.000000 4.347465 3.698632 7.853030 5.117971 1.480241 0.000000 4.910423 2.779253 8.363869 5.645752 1.484772 2.535988 0.000000 2.451962 1.269081 6.061798 3.486706 1.386577 2.534512 2.463805 0.000000 1.462212 2.458643 5.136838 2.740173 2.495537 2.911462 3.869456 1.548987 0.000000 4.962898 4.552456 8.748154 6.216708 2.527949 1.545915 3.343334 3.448139 3.654243 0.000000 5.656528 3.446133 8.561178 5.781902 2.516470 3.364536 1.543334 3.309479 4.651174 4.505823 0.000000 2.376825 3.971675 2.402359 2.466354 5.701906 6.537151 6.637966 4.334168 3.713643 7.299896 7.078759 0.000000 1.421026 3.224785 2.844837 1.249655 4.523716 5.214188 5.606884 3.238254 2.437839 6.089409 6.018875 1.488238 0.000000 3.645916 5.332050 1.394790 3.107325 7.010066 7.763833 7.964382 5.670008 4.935657 8.572261 8.280582 1.429294 2.552126 0.000000 2.783314 3.763329 3.702160 3.610168 5.782639 6.801693 6.526838 4.405796 4.122470 7.410219 7.114905 1.417256 2.499249 2.455847 0.000000 4.782770 6.257877 2.479915 4.480227 8.141326 8.995247 8.990996 6.768427 6.155562 9.738270 9.328795 2.462415 3.839892 1.418025 2.824938 0.000000 4.163372 4.987689 4.234529 4.840836 7.108670 8.175669 7.742844 5.748674 5.523305 8.729926 8.307006 2.460765 3.805302 2.841927 1.410329 2.454771 0.000000 4.982209 6.107539 3.751607 5.182272 8.176454 9.167948 8.886723 6.794102 6.392458 9.801248 9.332623 2.832390 4.318559 2.450748 2.436657 1.412138 1.412448 0.000000 5.520413 7.380478 1.465192 4.247589 8.734809 9.248027 9.787829 7.514773 6.573974 10.155307 9.907226 3.745564 4.308554 2.452851 4.908077 2.873611 5.134115 4.285354 0.000000 5.300888 4.373505 8.582233 5.753539 2.100327 1.106671 2.620329 3.331864 3.863874 2.182541 3.042966 7.377173 6.018948 8.564434 7.683313 9.818244 9.055581 10.027805 9.943334 0.000000 3.949945 3.934632 7.156332 4.478705 2.124091 1.103782 3.413932 2.687545 2.498690 2.187111 4.032042 6.112263 4.701927 7.227240 6.586714 8.530081 7.991036 8.855691 8.502775 1.766553 0.000000 5.698569 3.758232 9.320259 6.590934 2.108359 2.613729 1.106454 3.306642 4.563474 3.004609 2.195057 7.584676 6.529744 8.933446 7.439453 9.966961 8.649716 9.834366 10.755317 2.519297 3.669562 0.000000 4.833059 2.396822 8.302472 5.773466 2.099667 3.388253 1.103052 2.550478 4.067163 3.992445 2.177449 6.364657 5.543311 7.728249 6.033239 8.622535 7.140255 8.359224 9.731821 3.664595 4.209502 1.791442 0.000000 2.055632 3.221951 5.812587 3.677354 2.782721 2.805509 4.204530 2.211222 1.101930 3.086957 5.212256 4.422853 3.274262 5.618622 4.732717 6.793820 6.080403 6.982808 7.216941 3.873612 2.409142 4.667867 4.441545 0.000000 2.108728 3.126234 4.918110 2.309179 2.861046 2.981457 4.243785 2.195038 1.107538 3.987033 4.724855 3.987245 2.526462 5.008833 4.702132 6.345369 6.103574 6.798808 6.287193 3.745605 2.245486 4.952134 4.643865 1.812059 0.000000 4.394053 4.398160 8.277291 5.970789 2.832991 2.201905 3.835601 3.336148 3.270466 1.104546 5.137747 6.756947 5.655601 8.030172 6.804090 9.139887 8.081989 9.156612 9.683381 3.108562 2.550613 3.663081 4.249732 2.468357 3.808099 0.000000 5.631813 4.768048 9.533406 6.972215 2.790847 2.198152 3.112566 3.853746 4.396610 1.104608 4.373308 7.908607 6.781897 9.243641 7.854159 10.341757 9.118297 10.279735 10.967760 2.552625 3.108616 2.467288 3.669486 3.911462 4.845829 1.784991 0.000000 5.727296 5.569508 9.334733 6.837135 3.474311 2.191918 4.272957 4.403511 4.392560 1.105533 5.266438 8.081801 6.810727 9.285210 8.303998 10.501060 9.641201 10.653146 10.695199 2.507564 2.529479 3.839396 5.021252 3.740856 4.537037 1.790551 1.788577 0.000000 6.618263 4.212172 9.495110 6.779036 3.466670 4.296414 2.187943 4.259261 5.678106 5.263594 1.105532 7.938466 6.976352 9.143993 7.854759 10.114690 8.961659 10.025357 10.827040 3.884487 5.059792 2.525804 2.531964 6.210007 5.813373 5.932153 4.932882 6.011543 0.000000 6.022863 4.172469 8.802087 5.940030 2.793621 3.162947 2.204750 3.757813 4.862901 4.407158 1.105749 7.549723 6.349610 8.688720 7.760570 9.833225 9.018609 9.972011 10.113713 2.533756 3.723499 2.574459 3.107604 5.366422 4.720631 5.190625 4.392467 4.970131 1.788887 0.000000 5.233323 3.010739 7.765527 5.075486 2.793247 3.840348 2.182907 3.127280 4.425186 5.122640 1.102930 6.352871 5.368964 7.481257 6.437672 8.497841 7.590876 8.538116 9.070117 3.693257 4.285793 3.104731 2.500518 5.183483 4.440299 5.608105 5.140354 5.927173 1.790193 1.792728 0.000000 2.462221 2.933703 4.556981 3.787916 4.975654 6.069394 5.640197 3.643759 3.606457 6.596335 6.359913 2.156112 2.662104 3.434637 1.093818 3.918305 2.187635 3.438255 5.860861 6.963141 5.998718 6.505883 5.078264 4.163582 4.371773 6.000411 6.945242 7.548517 7.062922 7.068488 5.784187 0.000000 5.752014 7.294493 2.756030 5.217107 9.133490 9.939010 10.003488 7.773511 7.097471 10.710445 10.275907 3.458480 4.733683 2.186895 3.918437 1.093626 3.439591 2.170363 2.549774 10.740330 9.412830 10.991100 9.665935 7.728792 7.191929 10.116485 11.352904 11.433103 11.068175 10.738801 9.412467 5.011898 0.000000 4.816624 5.270617 5.328682 5.746754 7.439243 8.582144 7.928696 6.137899 6.097178 9.031375 8.567539 3.450266 4.674051 3.936249 2.176390 3.447178 1.094349 2.182079 6.205160 9.465987 8.521967 8.783619 7.202079 6.585554 6.799564 8.364166 9.303410 9.992883 9.124304 9.370760 7.904564 2.527271 4.342668 0.000000 6.047548 7.069094 4.642589 6.259408 9.192000 10.217170 9.840661 7.816280 7.461520 10.816487 10.283113 3.928370 5.414314 3.438711 3.432663 2.169032 2.179378 1.096011 4.928140 11.079432 9.932297 10.781922 9.252250 8.025528 7.891467 10.149206 11.258544 11.683791 10.924795 10.962988 9.476684 4.351777 2.484881 2.517742 0.000000 5.892649 7.800252 2.043716 4.379248 8.914921 9.283424 10.022615 7.790471 6.768503 10.232770 10.070153 4.445617 4.690936 3.321251 5.728672 3.943700 6.111858 5.350451 1.099421 9.914657 8.451036 10.964526 10.084139 7.388011 6.314903 9.822465 11.107740 10.677842 11.027178 10.157850 9.259712 6.600681 3.643960 7.197392 6.024102 0.000000 6.109572 7.656571 2.133174 4.701969 9.171747 9.804313 10.104038 7.938731 7.171446 10.793563 10.109521 4.111066 4.805786 2.776461 5.139441 2.869851 5.193334 4.219783 1.107038 10.450841 9.120089 11.120716 9.991666 7.913553 6.900718 10.368566 11.551070 11.390746 10.964341 10.364287 9.196156 6.129558 2.360510 6.219700 4.731824 1.804319 0.000000 5.911238 7.963765 2.134888 5.007259 9.348959 9.839543 10.446769 8.092816 7.069761 10.620371 10.691132 4.120730 4.857300 2.787188 5.133635 2.859525 5.177758 4.201436 1.107622 10.608183 9.094762 11.382583 10.343695 7.594904 6.885889 10.051458 11.437981 11.150944 11.618742 10.931976 9.891821 6.131139 2.340727 6.202464 4.707917 1.805847 1.811246 0.000000 0.7671132 0.1571862 0.1474298 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= 220 220 220 220 220 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 11628 NPrTT= 59109 LenC2= 9857 LenP2D= 30968. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 6.96D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 220 220 220 220 220 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -898.969412354348 -898.895046133841 0.074366220507 -899.230669031891 -0.335622898050 -899.179385761882 0.051283270010 -899.333197614007 -0.153811852125 -899.372749945812 -0.039552331805 -899.373237283110 -0.000487337298 -899.373468719170 -0.000231436060 -899.373486336849 -0.000017617679 -899.373527464385 -0.000041127536 -899.373527030906 0.000000433480 -899.373527799851 -0.000000768945 -899.373527863135 -0.000000063284 -899.373527898818 -0.000000035683 -899.373527903023 -0.000000004205 -899.373527903072 -0.000000000049 -899.373527903136 -0.000000000064 -899.373527903139 -0.000000000003 -899.373527903 18 8.959304479734e+02 -4.982018674718e+03 1.746373611243e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956365. IVT= 177314 IEndB= 177314 NGot= 402653184 MDV= 61701200 LenX= 61701200 LenY= 61648775 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.42109431e-01 6.52662809e-01 4.78033500e-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 8 8 8 8 7 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 -0.006517366 -0.001463858 0.017548484 -0.033813117 -0.058693176 -0.003338925 0.003198904 0.011595151 -0.004662660 0.008386419 0.023014748 -0.065753982 0.005451440 0.002908217 -0.000713235 -0.002491153 -0.000005428 -0.007058101 -0.007166027 -0.004177632 0.008537252 0.044516130 0.042854349 -0.000405563 0.001250679 0.010934656 0.005207233 0.003292618 0.002548641 0.005533107 -0.001916382 -0.003177448 -0.006023641 -0.006321253 -0.008697513 0.000608774 -0.007985395 -0.015380189 0.050032103 0.007410844 -0.003733415 -0.001737828 0.015941271 -0.000640385 0.001981774 -0.002984446 0.004841059 -0.002148679 -0.001185871 -0.009359804 0.004096220 -0.006261344 -0.010290327 0.003957459 0.010592540 0.010137831 -0.003725047 -0.005643823 -0.001257228 0.002454629 0.001659393 -0.002996958 0.002434597 -0.001788860 0.001670014 -0.001217528 0.003201485 0.009582493 -0.002718950 0.004717343 0.000335282 -0.004804992 0.001730454 -0.000590477 0.001031623 -0.004372568 0.000836158 0.001164931 0.003189647 -0.004124042 0.000907526 0.003185776 0.005802543 -0.000199644 0.004242745 -0.004989719 0.000302017 0.004655736 0.005750830 -0.001278445 -0.003617509 -0.000404997 -0.000096194 -0.003783673 0.001953907 -0.001353777 -0.006066184 0.002023568 -0.000619726 0.000944343 -0.004389034 0.001787157 -0.002646173 -0.001895096 0.000828830 -0.008105348 0.001809480 -0.001035819 -0.006958686 -0.003262772 -0.004399307 -0.007942593 0.000930570 0.004878331 0.065753982 0.012871439 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -899.389066629331 -899.389100213044 -0.000033583712 -899.389098426160 0.000001786884 -899.389100462834 -0.000002036674 -899.389100499144 -0.000000036311 -899.389100507130 -0.000000007985 -899.389100508603 -0.000000001473 -899.389100508683 -0.000000000080 -899.389100508712 -0.000000000029 -899.389100509 9 8.950650376407e+02 -4.935854338390e+03 1.723857695618e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956365. IVT= 177314 IEndB= 177314 NGot= 402653184 MDV= 61701200 LenX= 61701200 LenY= 61648775 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= 26106 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.792327 -18.791924 -18.747667 -18.728078 -14.032055 -10.017640 -9.995483 -9.971467 -9.957393 -9.950200 -9.949447 -9.932279 -9.917163 -9.912041 -9.907639 -9.904567 -9.903045 -9.899408 -9.886829 -0.995400 -0.971194 -0.942828 -0.916473 -0.855383 -0.777963 -0.709587 -0.703537 -0.687825 -0.680343 -0.655461 -0.633223 -0.590779 -0.586292 -0.564109 -0.539359 -0.511791 -0.486159 -0.475590 -0.461651 -0.455600 -0.444290 -0.427582 -0.414889 -0.413106 -0.406222 -0.401187 -0.395090 -0.387119 -0.384827 -0.375797 -0.367255 -0.361639 -0.354765 -0.345927 -0.339280 -0.334606 -0.328886 -0.325199 -0.318251 -0.316526 -0.309644 -0.302457 -0.288879 -0.280348 -0.276979 -0.244819 -0.229501 -0.214640 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0.991260 1.006009 1.019635 1.021372 1.035274 1.046388 1.061618 1.065320 1.072014 1.089899 1.095960 1.104947 1.115877 1.126301 1.149875 1.163454 1.174622 1.194004 1.210872 1.228042 1.251982 1.295686 1.299294 1.334191 1.415729 1.465367 1.471023 1.678448 1.736987 1.741608 1.790452 22.278876 22.411883 22.497727 22.502976 22.518209 22.527905 22.573466 22.581604 22.596286 22.613602 22.641214 22.669673 22.696266 22.782487 31.506517 41.522411 41.551664 41.560832 41.581099 29.116060 29.115682 29.116796 29.117666 22.046432 15.956457 15.957975 15.955950 15.956744 15.958242 15.959136 15.959054 15.952865 15.955968 15.954502 15.954415 15.957274 15.955579 15.957261 2.454845 2.541315 2.448778 2.811798 2.074826 1.559768 1.482596 1.574405 1.627779 1.661894 1.637678 1.659750 1.535618 1.516537 1.561614 1.555609 1.686616 1.355433 1.477858 1.327031 1.562243 1.264906 1.405246 1.253266 1.208185 1.279194 1.409954 1.271123 1.480498 1.475961 1.501952 1.477657 1.583623 1.301908 1.447305 1.326129 1.321949 1.415005 1.395357 1.438642 1.502571 1.520492 1.320828 2.019907 2.053091 1.591925 2.411285 1.412277 2.353124 2.054414 2.284084 1.732616 1.836304 1.591787 2.122787 1.954335 1.966005 2.027193 1.223708 1.059976 1.546741 1.183336 1.437688 1.063333 1.479329 1.771311 1.374005 1.043246 1.202514 1.632574 1.296554 1.226472 1.077566 1.544179 1.191499 1.217359 1.789372 1.422007 1.052981 1.314915 1.555083 1.441520 1.743697 1.431872 1.347648 1.366972 1.574625 1.193179 1.456901 1.273523 1.572738 1.264785 1.471020 1.851471 1.522527 1.802178 1.413478 1.804745 1.733712 1.795988 1.528479 1.736537 1.775447 1.690856 1.639241 1.889030 1.457965 2.041158 1.948649 1.563301 1.899427 1.938560 1.649189 2.312215 2.009217 1.922617 2.040010 2.223883 2.069482 2.018886 2.226905 2.108315 2.174255 1.782083 2.009209 2.360440 2.711645 1.866923 1.959849 2.404370 2.273590 2.208012 2.788784 2.116588 2.363111 2.029965 2.401111 2.568964 2.393661 2.631512 2.648517 2.543157 2.373019 2.504554 2.654093 2.637579 2.643921 2.837952 2.819869 2.976506 2.880388 2.837815 2.861700 2.876186 2.936479 2.902515 2.865280 2.754580 2.858516 2.835060 2.784636 2.871848 2.892393 2.696465 2.504447 2.655748 2.655678 2.706071 2.706352 2.639312 2.708850 2.730387 2.684483 2.800190 2.671302 2.809561 2.720228 2.802183 2.763073 3.129903 2.942153 2.942186 2.862934 2.814717 3.535161 3.213472 5.077247 5.263823 5.173429 5.400344 57.409875 57.406738 57.406040 57.404176 57.394718 57.409035 57.390775 57.402492 57.398377 57.379097 57.382990 57.394993 57.397669 57.382230 80.072624 105.849957 105.841987 105.841906 105.842599 8.950650376407D+02 PT3667.600S Wed Nov 8 16:48:54 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O O N 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 -0.244612 -0.254134 -0.249721 -0.188906 -0.144137 -0.354992 -0.355627 0.258246 -0.395445 -0.663490 -0.664787 0.166670 0.149075 0.179076 -0.314286 -0.372762 -0.261805 -0.215892 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22.66967 22.69627 22.78249 31.50652 41.52241 41.55166 41.56083 41.58110 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79233 -18.79192 -18.74767 -18.72808 -14.03206 -10.01764 -9.99548 -9.97147 -9.95739 -9.95020 -9.94945 -9.93228 -9.91716 -9.91204 -9.90764 -9.90457 -9.90304 -9.89941 -9.88683 -0.99540 -0.97119 -0.94283 -0.91647 -0.85538 -0.77796 -0.70959 -0.70354 -0.68783 -0.68034 -0.65546 -0.63322 -0.59078 -0.58629 -0.56411 -0.53936 -0.51179 -0.48616 -0.47559 -0.46165 -0.45560 -0.44429 -0.42758 -0.41489 -0.41311 -0.40622 -0.40119 -0.39509 -0.38712 -0.38483 -0.37580 -0.36725 -0.36164 -0.35477 -0.34593 -0.33928 -0.33461 -0.32889 -0.32520 -0.31825 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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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 1.13242 0.85925 0.95147 0.90683 0.99248 1.25860 1.16045 0.20063 0.45073 0.35271 1.13252 0.85919 0.97088 0.86824 1.25793 1.06636 1.05229 0.41980 0.26067 0.38941 1.13233 0.85934 0.94714 0.90004 1.10362 1.10630 1.21996 0.27684 0.30799 0.38893 1.13254 0.85914 0.97743 0.86025 1.24099 1.05117 1.08171 0.41330 0.33597 0.26888 1.15922 0.83108 0.82122 0.69247 0.95719 0.95309 1.16263 0.04916 0.07658 0.42246 1.17432 0.81430 0.73340 0.64303 0.92242 0.80567 0.90609 0.15683 0.10204 0.11943 1.17433 0.81428 0.73526 0.62422 0.87997 0.85726 0.89334 0.13837 0.13726 0.09282 1.17455 0.81420 0.79108 0.22768 0.85458 0.87549 0.75199 0.04165 0.05487 0.16392 1.17433 0.81411 0.73958 0.66488 0.72636 0.91392 0.97604 0.06202 0.14360 0.18859 1.17426 0.81439 0.72720 0.67309 0.91675 0.92371 0.86494 0.21320 0.21426 0.12240 1.17425 0.81439 0.72686 0.67724 0.93396 0.91785 0.85514 0.23839 0.20742 0.11246 1.17427 0.81390 0.74862 0.46951 0.87894 0.89293 0.86008 -0.09623 -0.02378 0.13180 1.17463 0.81382 0.80413 0.25881 0.84880 0.78744 0.80227 0.09811 0.15853 0.07284 1.17446 0.81383 0.77498 0.34680 0.95394 0.78147 0.78997 -0.03187 0.05923 0.13383 1.17443 0.81396 0.75854 0.56757 0.96126 0.86336 0.77335 0.15215 0.05825 0.17678 1.17431 0.81414 0.74668 0.52084 0.91853 0.88355 0.83867 0.15251 0.08538 0.22392 1.17437 0.81417 0.75135 0.52430 0.90151 0.89678 0.82094 -0.03173 0.17321 0.22714 1.17444 0.81411 0.75750 0.53398 0.93017 0.87488 0.78989 0.06813 0.10532 0.17130 1.17435 0.81431 0.74875 0.68822 0.75029 0.95317 0.93178 0.08694 0.21436 0.17528 0.51448 0.25827 0.51767 0.24725 0.51641 0.28144 0.50894 0.23220 0.51311 0.24058 0.50229 0.24263 0.51040 0.26666 0.50997 0.26858 0.50857 0.27047 0.50898 0.27458 0.51083 0.28553 0.50829 0.23490 0.50877 0.20449 0.51565 0.24336 0.51520 0.25283 0.51592 0.25854 0.51256 0.23673 0.51138 0.26505 0.51162 0.26945 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 O O O O N 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 -0.265579 -0.277300 -0.242488 -0.221377 -0.125079 -0.377532 -0.347110 0.250001 -0.403414 -0.644193 -0.657947 0.149966 0.180620 0.203355 -0.299638 -0.358516 -0.252037 -0.219716 -0.537447 0.227253 0.235085 0.202153 0.258860 0.246311 0.255081 0.222937 0.221458 0.220961 0.216434 0.203640 0.256815 0.286735 0.240995 0.231969 0.225532 0.250711 0.223570 0.218929 0.00000 4.99601846e-01 7.06745859e-01 4.31814126e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2699 1.7964 1.0976 2.4585 -64.6155 -108.3576 -115.2974 6.0185 6.0235 -0.5960 31.4747 -12.2674 -19.2072 6.0185 6.0235 -0.5960 -65.0110 -33.1775 -49.6287 -16.5398 21.8578 -39.3240 -8.7816 -15.0728 -4.5828 24.9343 -6788.0687 -1199.4798 -821.3951 -247.7806 34.0618 -173.4311 18.8423 -109.0727 54.0319 -1387.2471 -1457.2760 -318.4168 -44.0026 -51.4147 -73.7544 0 -899.3891005 9.862E-9 1.736E-5 23.4006389,-9.1205368,-14.2801021,4.4746174,4.4783122,-0.4430756 C01 [X(C14H19N1O4)] 0.4996018 0.7067459 0.4318141 @ -0.000066101 -0.000015488 -0.000077519 -0.000010850 -0.000014283 -0.000007256 -0.000000500 0.000007861 -0.000010643 -0.000007324 -0.000020551 0.000016780 -0.000018259 -0.000031314 -0.000009706 -0.000000758 0.000007478 -0.000004390 0.000008431 0.000006518 0.000008136 0.000036392 0.000039461 0.000031292 0.000031466 0.000003939 -0.000008665 0.000005802 0.000002324 -0.000000563 0.000004879 -0.000006471 0.000009322 0.000001618 0.000034045 -0.000024243 0.000049299 0.000010429 0.000053064 -0.000025942 -0.000047821 0.000032777 0.000002769 -0.000008461 0.000007707 0.000004499 0.000043904 -0.000022604 -0.000008617 0.000006303 -0.000002317 0.000015560 -0.000011625 0.000010566 -0.000005369 -0.000016985 0.000010366 -0.000007524 -0.000005608 -0.000001359 -0.000003967 0.000008980 -0.000001309 -0.000003326 -0.000000032 -0.000000124 -0.000005681 -0.000002096 -0.000000754 0.000003744 0.000008374 -0.000003906 -0.000007722 0.000002152 0.000003701 -0.000003516 0.000002282 -0.000006563 0.000000831 0.000005607 0.000002819 0.000000292 -0.000001723 -0.000004832 -0.000001695 -0.000000688 0.000000970 -0.000003186 -0.000000932 0.000000793 -0.000000373 -0.000003978 -0.000000214 0.000006711 0.000001272 0.000000645 -0.000003004 -0.000005512 -0.000000073 0.000001569 0.000005521 0.000006129 -0.000003920 0.000003403 0.000001478 0.000002774 -0.000000722 -0.000004570 0.000005242 -0.000003558 -0.000002176 0.000005755 -0.000002004 -0.000002757 246.15409999999986 AuxInfo=1/0/N:10,11,19,6,7,17,18,15,16,9,12,14,8,13,5,2,4,3,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:38OO1OO1NCCC3CCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s5;s1s8;s6;s7;;s1s4s12;s3s12;s12;s14;s15;s16s17;s3;s6;s6;s7;s7;s9;s9;s10;s10;s10;s11;s11;s11;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000201776 EM64L-G09RevD.01 8-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H19NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.15409999999986 0 1 AuxInfo=1/0/N:10,11,19,6,7,17,18,15,16,9,12,14,8,13,5,2,4,3,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:38OO1OO1NCCC3CCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s5;s1s8;s6;s7;;s1s4s12;s3s12;s12;s14;s15;s16s17;s3;s6;s6;s7;s7;s9;s9;s10;s10;s10;s11;s11;s11;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4340.inp" -scrdir="/scratch/" chk=000201776-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 000201776 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 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000155 0.000051 0.074987 0.028025 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.327971e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1417.5425095365 228 532 228 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 38 38 38 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 0 246.15409999999986 AuxInfo=1/0/N:10,11,19,6,7,17,18,15,16,9,12,14,8,13,5,2,4,3,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:38OO1OO1NCCC3CCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s5;s1s8;s6;s7;;s1s4s12;s3s12;s12;s14;s15;s16s17;s3;s6;s6;s7;s7;s9;s9;s10;s10;s10;s11;s11;s11;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.705718 0.000000 4.069716 5.949121 0.000000 2.338725 3.637508 2.898265 0.000000 3.717427 2.328865 7.299649 4.569673 0.000000 4.347465 3.698632 7.853029 5.117971 1.480240 0.000000 4.910423 2.779253 8.363869 5.645752 1.484772 2.535989 0.000000 2.451961 1.269081 6.061798 3.486706 1.386578 2.534513 2.463806 0.000000 1.462211 2.458643 5.136838 2.740173 2.495537 2.911462 3.869456 1.548987 0.000000 4.962898 4.552456 8.748154 6.216708 2.527948 1.545916 3.343334 3.448140 3.654243 0.000000 5.656527 3.446133 8.561178 5.781902 2.516471 3.364536 1.543335 3.309480 4.651174 4.505824 0.000000 2.376824 3.971675 2.402359 2.466354 5.701906 6.537150 6.637966 4.334167 3.713643 7.299896 7.078759 0.000000 1.421026 3.224784 2.844837 1.249654 4.523716 5.214187 5.606884 3.238253 2.437838 6.089409 6.018875 1.488238 0.000000 3.645916 5.332050 1.394789 3.107324 7.010067 7.763832 7.964382 5.670007 4.935656 8.572261 8.280582 1.429294 2.552126 0.000000 2.783313 3.763328 3.702160 3.610168 5.782639 6.801693 6.526838 4.405796 4.122469 7.410219 7.114905 1.417256 2.499250 2.455847 0.000000 4.782770 6.257877 2.479915 4.480226 8.141326 8.995246 8.990996 6.768426 6.155562 9.738269 9.328794 2.462415 3.839892 1.418025 2.824938 0.000000 4.163372 4.987689 4.234529 4.840835 7.108671 8.175669 7.742845 5.748673 5.523305 8.729926 8.307006 2.460765 3.805303 2.841927 1.410329 2.454771 0.000000 4.982209 6.107539 3.751607 5.182271 8.176455 9.167948 8.886723 6.794102 6.392458 9.801249 9.332624 2.832390 4.318560 2.450748 2.436658 1.412138 1.412448 0.000000 5.520413 7.380478 1.465193 4.247589 8.734810 9.248027 9.787830 7.514774 6.573974 10.155308 9.907226 3.745565 4.308554 2.452851 4.908078 2.873611 5.134115 4.285353 0.000000 5.300889 4.373505 8.582233 5.753539 2.100326 1.106671 2.620329 3.331865 3.863875 2.182542 3.042966 7.377173 6.018948 8.564434 7.683313 9.818244 9.055582 10.027805 9.943334 0.000000 3.949945 3.934632 7.156332 4.478705 2.124090 1.103782 3.413932 2.687545 2.498690 2.187112 4.032042 6.112263 4.701926 7.227240 6.586714 8.530080 7.991036 8.855691 8.502775 1.766553 0.000000 5.698569 3.758232 9.320259 6.590934 2.108359 2.613729 1.106453 3.306642 4.563475 3.004609 2.195057 7.584676 6.529744 8.933446 7.439453 9.966960 8.649715 9.834366 10.755317 2.519297 3.669562 0.000000 4.833058 2.396822 8.302471 5.773466 2.099667 3.388253 1.103053 2.550478 4.067163 3.992445 2.177450 6.364656 5.543311 7.728249 6.033238 8.622535 7.140254 8.359224 9.731821 3.664595 4.209503 1.791442 0.000000 2.055632 3.221951 5.812586 3.677354 2.782721 2.805509 4.204530 2.211222 1.101930 3.086957 5.212256 4.422853 3.274261 5.618621 4.732716 6.793820 6.080403 6.982808 7.216941 3.873613 2.409142 4.667867 4.441545 0.000000 2.108727 3.126233 4.918110 2.309179 2.861046 2.981457 4.243785 2.195038 1.107538 3.987033 4.724855 3.987245 2.526461 5.008833 4.702131 6.345368 6.103574 6.798808 6.287194 3.745606 2.245486 4.952134 4.643864 1.812059 0.000000 4.394053 4.398160 8.277291 5.970788 2.832990 2.201905 3.835600 3.336148 3.270465 1.104545 5.137747 6.756947 5.655601 8.030172 6.804089 9.139887 8.081989 9.156612 9.683381 3.108562 2.550613 3.663081 4.249731 2.468358 3.808099 0.000000 5.631813 4.768048 9.533405 6.972215 2.790846 2.198152 3.112566 3.853747 4.396610 1.104607 4.373308 7.908607 6.781897 9.243641 7.854159 10.341757 9.118298 10.279736 10.967761 2.552625 3.108616 2.467288 3.669486 3.911462 4.845828 1.784991 0.000000 5.727297 5.569508 9.334733 6.837136 3.474310 2.191919 4.272957 4.403512 4.392561 1.105533 5.266439 8.081801 6.810727 9.285210 8.303998 10.501060 9.641202 10.653147 10.695200 2.507564 2.529480 3.839397 5.021253 3.740856 4.537038 1.790551 1.788577 0.000000 6.618263 4.212172 9.495110 6.779036 3.466670 4.296414 2.187943 4.259261 5.678106 5.263594 1.105532 7.938465 6.976351 9.143993 7.854758 10.114690 8.961658 10.025357 10.827040 3.884487 5.059791 2.525804 2.531964 6.210007 5.813372 5.932152 4.932882 6.011543 0.000000 6.022863 4.172469 8.802087 5.940030 2.793621 3.162947 2.204751 3.757813 4.862902 4.407158 1.105749 7.549723 6.349610 8.688720 7.760571 9.833225 9.018609 9.972011 10.113713 2.533756 3.723499 2.574459 3.107605 5.366421 4.720631 5.190624 4.392467 4.970131 1.788887 0.000000 5.233323 3.010739 7.765527 5.075487 2.793248 3.840349 2.182907 3.127280 4.425187 5.122640 1.102930 6.352871 5.368963 7.481256 6.437672 8.497841 7.590876 8.538115 9.070117 3.693257 4.285793 3.104731 2.500518 5.183482 4.440298 5.608104 5.140354 5.927174 1.790193 1.792729 0.000000 2.462221 2.933704 4.556981 3.787916 4.975654 6.069394 5.640197 3.643758 3.606457 6.596335 6.359914 2.156112 2.662104 3.434637 1.093818 3.918305 2.187635 3.438256 5.860862 6.963141 5.998718 6.505883 5.078264 4.163582 4.371773 6.000411 6.945242 7.548518 7.062922 7.068489 5.784187 0.000000 5.752014 7.294493 2.756031 5.217107 9.133491 9.939010 10.003489 7.773511 7.097471 10.710446 10.275908 3.458481 4.733684 2.186896 3.918437 1.093626 3.439591 2.170363 2.549775 10.740331 9.412830 10.991101 9.665935 7.728792 7.191929 10.116486 11.352905 11.433104 11.068175 10.738802 9.412467 5.011899 0.000000 4.816624 5.270617 5.328682 5.746754 7.439243 8.582144 7.928696 6.137899 6.097177 9.031375 8.567539 3.450266 4.674052 3.936250 2.176390 3.447179 1.094350 2.182080 6.205161 9.465987 8.521967 8.783619 7.202079 6.585554 6.799563 8.364166 9.303410 9.992884 9.124304 9.370761 7.904563 2.527271 4.342668 0.000000 6.047548 7.069094 4.642589 6.259407 9.192000 10.217169 9.840661 7.816279 7.461519 10.816487 10.283112 3.928370 5.414314 3.438711 3.432663 2.169033 2.179378 1.096011 4.928140 11.079432 9.932297 10.781921 9.252249 8.025528 7.891467 10.149206 11.258544 11.683791 10.924794 10.962989 9.476684 4.351778 2.484881 2.517742 0.000000 5.892649 7.800251 2.043715 4.379247 8.914921 9.283423 10.022615 7.790471 6.768502 10.232770 10.070153 4.445617 4.690936 3.321250 5.728671 3.943699 6.111858 5.350450 1.099420 9.914657 8.451035 10.964525 10.084138 7.388011 6.314903 9.822464 11.107740 10.677842 11.027177 10.157850 9.259711 6.600681 3.643960 7.197392 6.024101 0.000000 6.109572 7.656570 2.133174 4.701969 9.171747 9.804313 10.104039 7.938730 7.171446 10.793563 10.109521 4.111066 4.805786 2.776461 5.139441 2.869851 5.193333 4.219782 1.107037 10.450841 9.120088 11.120716 9.991665 7.913553 6.900717 10.368565 11.551070 11.390746 10.964340 10.364287 9.196156 6.129558 2.360510 6.219700 4.731824 1.804319 0.000000 5.911238 7.963765 2.134888 5.007258 9.348960 9.839543 10.446770 8.092816 7.069761 10.620371 10.691132 4.120730 4.857300 2.787187 5.133635 2.859525 5.177758 4.201435 1.107623 10.608183 9.094762 11.382583 10.343695 7.594904 6.885889 10.051458 11.437981 11.150945 11.618741 10.931976 9.891821 6.131139 2.340727 6.202464 4.707917 1.805847 1.811246 0.000000 C14H19NO4 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 0 246.15409999999986 AuxInfo=1/0/N:10,11,19,6,7,17,18,15,16,9,12,14,8,13,5,2,4,3,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:38OO1OO1NCCC3CCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s5;s1s8;s6;s7;;s1s4s12;s3s12;s12;s14;s15;s16s17;s3;s6;s6;s7;s7;s9;s9;s10;s10;s10;s11;s11;s11;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7671132 0.1571862 0.1474298 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= 11628 NPrTT= 59109 LenC2= 9857 LenP2D= 30968. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 6.96D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 220 220 220 220 220 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -898.984135138001 -898.810668619873 0.173466518128 -899.226415735113 -0.415747115241 -899.199115803991 0.027299931122 -899.330279438450 -0.131163634459 -899.387751558652 -0.057472120202 -899.388302055325 -0.000550496673 -899.389002978022 -0.000700922697 -899.389065524705 -0.000062546682 -899.389071657423 -0.000006132718 -899.389091333585 -0.000019676163 -899.389091002105 0.000000331480 -899.389091636790 -0.000000634685 -899.389091725278 -0.000000088488 -899.389091774530 -0.000000049251 -899.389091775543 -0.000000001013 -899.389091775635 -0.000000000093 -899.389091775667 -0.000000000032 -899.389091776 18 8.950651382971e+02 -4.935854725942e+03 1.723857986333e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956745. IVT= 177694 IEndB= 177694 NGot= 402653184 MDV= 61700820 LenX= 61700820 LenY= 61648395 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= 26106 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346790266. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.11D-14 1.00D-09 XBig12= 3.54D+02 1.04D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 1.22D+02 2.19D+00. 114 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 6.13D-01 7.44D-02. 114 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 2.31D-04 1.78D-03. 68 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 2.23D-08 1.42D-05. 7 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 2.67D-12 1.20D-07. 3 vectors produced by pass 6 Test12= 1.11D-14 1.00D-09 XBig12= 8.68D-16 2.11D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 534 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 235.311 -10.580 174.886 -8.135 -9.604 121.000 366.200 -34.385 347.978 -20.539 -40.208 203.399 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2441.300S Wed Nov 8 16:59:11 2017 -18.79232 -18.79192 -18.74768 -18.72808 -14.03204 -10.01765 -9.99547 -9.97146 -9.95739 -9.95020 -9.94944 -9.93228 -9.91716 -9.91203 -9.90763 -9.90456 -9.90304 -9.89940 -9.88683 -0.99540 -0.97119 -0.94283 -0.91648 -0.85538 -0.77796 -0.70959 -0.70353 -0.68782 -0.68034 -0.65546 -0.63322 -0.59078 -0.58629 -0.56411 -0.53936 -0.51179 -0.48616 -0.47559 -0.46165 -0.45560 -0.44428 -0.42758 -0.41489 -0.41310 -0.40622 -0.40119 -0.39509 -0.38712 -0.38483 -0.37580 -0.36725 -0.36164 -0.35476 -0.34592 -0.33928 -0.33460 -0.32888 -0.32520 -0.31825 -0.31652 -0.30964 -0.30246 -0.28888 -0.28034 -0.27697 -0.24482 -0.22950 -0.21465 -0.20457 -0.19914 -0.19453 -0.06764 -0.02692 -0.01885 0.00145 0.04309 0.05488 0.07155 0.08096 0.09140 0.09228 0.09780 0.10327 0.10449 0.10838 0.11278 0.12953 0.13795 0.14244 0.14492 0.14927 0.15206 0.15952 0.16670 0.17007 0.17179 0.17370 0.17644 0.18207 0.19030 0.19578 0.19909 0.20642 0.21707 0.21845 0.22390 0.23275 0.23758 0.25114 0.25425 0.26165 0.26817 0.27063 0.28320 0.28453 0.28676 0.29587 0.29721 0.30236 0.30497 0.31580 0.32815 0.33085 0.34020 0.34527 0.35274 0.35904 0.36785 0.37462 0.37622 0.39188 0.39806 0.40457 0.40881 0.41421 0.41621 0.42054 0.43189 0.43713 0.44247 0.44968 0.45608 0.47105 0.48703 0.49687 0.50526 0.52210 0.52423 0.53839 0.55386 0.59164 0.61201 0.61999 0.62175 0.64793 0.66879 0.67798 0.68734 0.70519 0.71298 0.75016 0.75389 0.78483 0.79770 0.80505 0.83059 0.85427 0.85685 0.86350 0.87889 0.88111 0.90865 0.91346 0.93179 0.94293 0.94712 0.97122 0.98204 0.99128 1.00607 1.01966 1.02138 1.03528 1.04640 1.06163 1.06532 1.07204 1.08991 1.09596 1.10499 1.11589 1.12633 1.14989 1.16346 1.17468 1.19400 1.21089 1.22806 1.25201 1.29570 1.29930 1.33421 1.41574 1.46538 1.47103 1.67846 1.73700 1.74161 1.79046 22.27888 22.41189 22.49773 22.50298 22.51821 22.52791 22.57347 22.58161 22.59629 22.61361 22.64122 22.66968 22.69627 22.78249 31.50653 41.52241 41.55166 41.56084 41.58109 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 O O O O N 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 -0.265529 -0.277391 -0.242507 -0.221331 -0.125199 -0.377316 -0.347329 0.250372 -0.403415 -0.644254 -0.657973 0.149987 0.180418 0.203400 -0.299714 -0.358466 -0.252060 -0.219702 -0.537466 0.227232 0.235015 0.202204 0.258902 0.246322 0.255075 0.222934 0.221467 0.220961 0.216451 0.203654 0.256825 0.286727 0.240965 0.231989 0.225528 0.250710 0.223573 0.218941 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O N C C C C C C C C C C C C C C -0.265529 -0.277391 -0.242507 -0.221331 -0.125199 0.084930 0.113777 0.250372 0.097982 0.021108 0.018957 0.149987 0.180418 0.203400 -0.012987 -0.117501 -0.020071 0.005826 0.155758 0.00000 5.48476709e-01 -5.37931701e-01 -5.87633851e-01 2.35310757e+02 -1.05801996e+01 1.74885736e+02 -8.13519516e+00 -9.60402012e+00 1.21000148e+02 -5.9421 0.0004 0.0007 0.0009 4.1165 7.3182 19.8480 27.9515 32.4192 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.5109 27.7859 32.2595 46.3738 64.4446 80.5815 83.7997 95.3162 107.9746 134.4930 154.4446 175.4828 204.4507 214.3890 235.3162 257.1499 266.6374 299.0757 312.9925 321.5872 355.7597 372.2028 402.5770 436.4573 441.1016 493.5173 514.7119 547.4225 561.6370 572.4914 594.1215 646.2898 682.2060 733.7427 749.3691 760.9786 768.6924 779.1482 783.2078 792.5349 856.7968 887.9208 940.9194 950.0490 958.9257 982.7704 986.6199 1002.0726 1015.8562 1041.5420 1045.7345 1071.9388 1080.8213 1098.0392 1109.5174 1124.0719 1142.4004 1152.9721 1177.0041 1213.6692 1218.4969 1237.3715 1242.4098 1260.0517 1283.2037 1299.8818 1325.2467 1344.2414 1359.7258 1383.5877 1386.4019 1391.6842 1413.1702 1422.0864 1431.6809 1441.1855 1456.6375 1467.3117 1468.0718 1468.8881 1470.3136 1478.5164 1482.9740 1486.2468 1494.4857 1588.0479 1598.6101 1602.9472 1649.1994 2960.9383 2984.5054 2985.5711 2995.1354 2999.4972 3006.0718 3050.4862 3057.3289 3067.8376 3084.4342 3084.7379 3087.8368 3092.2361 3103.3075 3129.9554 3132.3615 3154.8362 3167.8063 3178.7481 3.9798 4.8407 4.7215 7.2027 2.8603 2.9651 5.5180 3.6574 3.9090 3.3137 4.4957 2.3686 1.7971 1.0743 1.4183 1.7147 2.6664 3.5208 4.0119 2.8221 4.5111 6.0987 2.7322 3.7260 4.1477 3.3407 3.9757 4.4364 4.5668 3.6217 3.6862 6.2249 4.8976 5.8396 3.4879 1.6609 2.4686 1.1601 2.3177 2.0892 1.4926 2.6606 2.1515 2.4673 1.9701 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