Gaussian 09 GINC-KIMIK2027 CBGUSER 000118764 EM64L-G09RevD.01 3-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 208.17389999999995 0 1 AuxInfo=1/0/N:14,17,12,10,8,6,4,3,5,7,9,11,16,15,13,2,1/CRV:13.3,14.3,15.3,16.2/rA:45NN2CCCCCCCCCCC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s1s2s11;s12;s1;s2s15;s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s1;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31387.inp" -scrdir="/scratch/" chk=000118764.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000118764 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 14 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 1 1 1 1 1 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 15 15 16 17 17 17 13 15 41 13 16 4 5 18 19 6 20 21 7 22 23 8 24 25 9 26 27 10 28 29 11 30 31 12 32 33 13 34 35 14 36 37 38 39 40 16 17 42 43 44 45 1.4166 1.4115 1.0004 1.3512 1.4006 1.5346 1.5348 1.1073 1.1074 1.5347 1.107 1.1069 1.5337 1.1068 1.107 1.5347 1.1072 1.1071 1.5342 1.109 1.1077 1.5345 1.107 1.107 1.5361 1.106 1.1082 1.5352 1.107 1.1069 1.4873 1.1163 1.1101 1.5272 1.1076 1.1075 1.0959 1.0956 1.0959 1.3956 1.4742 1.0742 1.1003 1.1003 1.1017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 13 13 15 13 4 4 4 5 5 18 3 3 3 6 6 20 3 3 3 7 7 22 4 4 4 8 8 24 5 5 5 9 9 26 6 6 6 10 10 28 7 7 7 11 11 30 8 8 8 12 12 32 9 9 9 13 13 34 10 10 10 14 14 36 1 1 2 12 12 12 38 38 39 1 1 16 2 2 15 15 15 15 43 43 44 1 1 1 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 15 41 41 16 5 18 19 18 19 19 6 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 12 32 33 32 33 33 13 34 35 34 35 35 14 36 37 36 37 37 2 11 11 38 39 40 39 40 40 16 17 17 15 42 42 43 44 45 44 45 45 106.934 127.1898 125.8565 106.6867 111.4839 109.9047 109.9251 109.8601 109.8536 105.6496 111.3993 109.8806 109.8931 109.8466 109.8508 105.8193 111.2653 109.7908 109.8052 109.9849 109.9744 105.8793 111.467 109.8666 109.8734 109.8672 109.8755 105.7321 111.5359 110.2133 110.1418 109.79 109.8776 105.0872 111.4272 109.8656 109.8573 109.8697 109.8655 105.8019 111.9179 109.9596 109.79 110.2791 108.8897 105.8158 111.5067 109.9527 109.9582 109.7851 109.7898 105.6845 113.0354 109.6657 110.1221 108.4427 109.969 105.3027 111.7154 109.8512 109.8556 109.7026 109.7062 105.8406 110.1421 123.1194 126.733 111.6032 111.1989 111.5978 107.4341 107.3502 107.4281 105.9532 122.6464 131.4003 110.2832 120.8931 128.8237 112.0238 112.0309 110.9726 107.8367 106.8448 106.8419 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 15 15 41 41 13 13 41 41 16 16 13 13 5 5 5 18 18 18 19 19 19 4 4 4 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 9 9 34 34 35 35 10 10 10 36 36 36 37 37 37 1 1 17 17 1 1 1 16 16 16 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 13 13 13 13 15 15 15 15 13 13 16 16 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 2 11 2 11 16 17 16 17 1 11 15 42 6 20 21 6 20 21 6 20 21 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 10 28 29 10 28 29 10 28 29 11 30 31 11 30 31 11 30 31 12 32 33 12 32 33 12 32 33 13 34 35 13 34 35 13 34 35 14 36 37 14 36 37 14 36 37 1 2 1 2 1 2 38 39 40 38 39 40 38 39 40 2 42 2 42 43 44 45 43 44 45 0.2796 179.476 178.7344 -2.0692 -0.2899 179.82 -178.7711 1.3387 -0.1494 -179.3096 -0.0395 179.9083 179.964 -58.0671 57.9811 -57.9766 63.9923 -179.9594 57.8986 179.8675 -64.0842 -179.9504 -57.9577 58.0605 57.9645 179.9571 -64.0247 -57.8437 64.1489 -179.8329 -179.9951 57.9742 -57.949 58.0164 -64.0144 -179.9376 -57.9877 179.9815 64.0584 179.7872 57.5672 -57.931 57.9072 -64.3128 -179.811 -58.3218 179.4581 63.96 179.9876 57.9811 -58.0168 -57.9819 -179.9885 64.0136 57.9428 -64.0638 179.9384 179.5026 -57.5686 58.4614 -58.034 64.8948 -179.0752 57.069 179.9978 -63.9722 179.9922 57.9793 -57.9852 -58.0036 179.9836 64.019 58.0014 -64.0115 -179.976 63.7894 -57.343 -172.7739 -58.9581 179.9095 64.4786 -174.6498 64.2178 -51.2131 -179.9891 -58.0106 58.0247 -57.8795 64.099 -179.8657 57.8911 179.8696 -64.0951 64.2999 -116.6415 -173.8777 5.1809 -59.2212 119.8374 -60.0443 -179.9927 60.0702 177.8918 57.9434 -61.9938 62.0278 -57.9206 -177.8578 0.2088 -179.7338 -179.9145 0.1429 -60.8987 60.4423 179.7723 119.2421 -119.4169 -0.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 270 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 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 61866 LenC2= 9668 LenP2D= 29910. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.24D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00289 0.00299 0.00304 0.00306 0.00308 0.00308 0.00310 0.00313 0.00320 0.00405 0.00846 0.01104 0.01341 0.01428 0.01509 0.01709 0.02016 0.03406 0.03408 0.03409 0.03409 0.03410 0.03411 0.03425 0.03437 0.03478 0.04001 0.04760 0.04768 0.04769 0.04769 0.04770 0.04772 0.04775 0.04800 0.04845 0.05183 0.05425 0.05482 0.05563 0.07204 0.07545 0.08390 0.08405 0.08412 0.08427 0.08433 0.08434 0.08435 0.08436 0.08441 0.09719 0.12254 0.12259 0.12270 0.12281 0.12283 0.12284 0.12284 0.12288 0.12306 0.12579 0.15199 0.16000 0.16000 0.16000 0.16000 0.16027 0.16039 0.16061 0.20621 0.21897 0.21905 0.21906 0.21908 0.21909 0.21910 0.21921 0.22048 0.22087 0.23744 0.24037 0.24946 0.25650 0.28797 0.28947 0.28986 0.28993 0.29002 0.29011 0.29034 0.29084 0.29594 0.31059 0.31931 0.32644 0.32718 0.32830 0.32844 0.32858 0.32863 0.32882 0.32888 0.32903 0.32909 0.32917 0.32919 0.32920 0.32923 0.32926 0.32928 0.32940 0.33021 0.33259 0.33457 0.33643 0.33684 0.33701 0.34136 0.34190 0.34232 0.35076 0.36900 0.38005 0.41361 0.44051 0.45351 0.47882 0.51486 RFO step: Lambda=-1.25080057D-06. 1 2 3 0.00214058 0.00000213 0.00000000 0.00000109 0.00000051 0.00000051 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 2.64359 2.65960 1.92640 2.55170 2.66087 2.91987 2.92028 2.09767 2.09763 2.92013 2.09844 2.09844 2.91930 2.09918 2.09887 2.92023 2.09801 2.09805 2.91815 2.09454 2.09652 2.92023 2.09837 2.09842 2.93891 2.09957 2.09533 2.92126 2.09817 2.09825 2.84049 2.08692 2.09628 2.91798 2.09630 2.09634 2.09103 2.08938 2.09094 2.64095 2.83626 2.05587 2.09254 2.09254 2.08332 1.89754 2.19590 2.18974 1.84719 1.97802 1.90724 1.90859 1.90608 1.90686 1.85287 1.97825 1.90648 1.90817 1.90641 1.90680 1.85359 1.97588 1.90594 1.90613 1.90928 1.90926 1.85333 1.97818 1.90655 1.90732 1.90675 1.90749 1.85341 1.97260 1.91462 1.91111 1.90998 1.90204 1.84937 1.97889 1.90765 1.90621 1.90677 1.90651 1.85363 1.97810 1.90921 1.90956 1.91868 1.89104 1.85300 1.97798 1.90803 1.90850 1.90572 1.90587 1.85361 1.99208 1.91239 1.90616 1.85835 1.92214 1.86836 1.97232 1.90457 1.90521 1.91176 1.91181 1.85442 1.92051 2.15424 2.20843 1.93666 1.94697 1.93651 1.88166 1.87747 1.88181 1.81967 2.15212 2.31139 1.93986 2.11326 2.23006 1.95959 1.95879 1.91254 1.87845 1.87535 1.87531 -0.00138 -3.13862 3.13749 0.00025 -0.00068 -3.13860 -3.13957 0.00570 0.00282 3.13989 -0.00333 3.13969 3.14095 -1.01225 1.00922 -1.01227 1.11771 3.13919 1.00900 3.13899 -1.12272 3.13033 -1.02119 0.99854 0.99972 3.13139 -1.13206 -1.01994 1.11173 3.13146 3.12971 0.99928 -1.02154 0.99968 -1.13074 3.13162 -1.02099 3.13177 1.11094 -3.13720 1.00934 -1.01331 1.01618 -1.12046 3.14007 -1.00716 3.13938 1.11673 -3.14159 1.00985 -1.01123 -1.01127 3.14017 1.11908 1.00976 -1.12199 3.14011 3.13392 -1.00154 1.02153 -1.01003 1.13769 -3.12242 1.00493 -3.13054 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0.00046 0.00043 0.00028 0.00019 0.00027 0.00016 0.00007 0.00015 0.00027 0.00018 0.00026 0.00000 -0.00015 0.00015 0.00000 -0.00014 0.00015 0.00011 -0.00004 0.00025 -0.00053 -0.00053 -0.00044 -0.00044 -0.00043 -0.00035 -0.00053 -0.00053 -0.00044 0.00055 0.00037 0.00013 0.00053 0.00034 0.00010 0.00045 0.00027 0.00003 0.00013 0.00008 0.00015 0.00011 0.00006 0.00013 0.00001 -0.00004 0.00003 -0.00023 0.00036 0.00057 -0.00013 0.00045 0.00066 0.00001 0.00059 0.00081 -0.00038 -0.00031 -0.00038 -0.00032 -0.00025 -0.00032 -0.00040 -0.00033 -0.00041 -0.00217 -0.00227 -0.00238 -0.00248 -0.00270 -0.00280 -0.00043 -0.00043 -0.00041 -0.00051 -0.00051 -0.00049 -0.00045 -0.00045 -0.00042 -0.00020 -0.00036 0.00013 -0.00003 0.00051 0.00080 0.00064 0.00013 0.00042 0.00026 0.00047 0.00019 0.00014 0.00017 -0.00025 0.00031 0.00029 -0.00003 -0.00001 0.00031 -0.00003 -0.00002 0.00017 -0.00005 -0.00004 0.00033 -0.00003 -0.00002 0.00014 0.00009 -0.00002 0.00025 -0.00003 -0.00005 0.00030 -0.00008 0.00015 0.00018 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2.09884 2.92056 2.09798 2.09803 2.91829 2.09463 2.09650 2.92048 2.09834 2.09837 2.93922 2.09948 2.09548 2.92145 2.09814 2.09823 2.84026 2.08678 2.09650 2.91812 2.09631 2.09634 2.09105 2.08946 2.09097 2.64084 2.83616 2.05605 2.09261 2.09265 2.08329 1.89698 2.19646 2.18974 1.84735 1.97850 1.90718 1.90844 1.90602 1.90677 1.85271 1.97878 1.90641 1.90799 1.90630 1.90667 1.85351 1.97628 1.90584 1.90608 1.90915 1.90916 1.85329 1.97866 1.90647 1.90720 1.90667 1.90735 1.85330 1.97296 1.91442 1.91113 1.91012 1.90212 1.84892 1.97938 1.90749 1.90616 1.90664 1.90639 1.85355 1.97827 1.90904 1.90939 1.91855 1.89165 1.85265 1.97842 1.90797 1.90841 1.90564 1.90579 1.85346 1.99237 1.91249 1.90661 1.85813 1.92252 1.86723 1.97266 1.90454 1.90510 1.91178 1.91183 1.85415 1.92060 2.15439 2.20819 1.93678 1.94732 1.93662 1.88138 1.87743 1.88150 1.82018 2.15171 2.31129 1.93967 2.11323 2.23029 1.95999 1.95933 1.91289 1.87824 1.87478 1.87471 -0.00060 -3.13901 3.13829 -0.00012 -0.00019 -3.13883 -3.13909 0.00546 0.00112 3.13940 -0.00127 3.14064 3.14056 -1.01246 1.00878 -1.01246 1.11771 3.13895 1.00851 3.13867 -1.12327 3.13141 -1.02008 0.99952 1.00060 3.13229 -1.13130 -1.01879 1.11290 3.13250 3.13057 0.99997 -1.02061 1.00035 -1.13025 3.13236 -1.02010 3.13248 1.11191 -3.13738 1.00889 -1.01312 1.01596 -1.12096 3.14022 -1.00720 3.13906 1.11706 3.14123 1.00943 -1.01144 -1.01147 3.13992 1.11904 1.00931 -1.12249 3.13982 3.13444 -1.00121 1.02126 -1.00943 1.13811 -3.12261 1.00511 -3.13053 -1.10807 3.13415 1.00395 -1.01833 -1.01677 3.13622 1.11394 1.00376 -1.12643 3.13447 1.08950 -0.99241 -3.03279 -1.05279 -3.13470 1.10810 -3.07055 1.13073 -0.90965 3.14091 -1.01060 1.00877 -1.01079 1.12090 3.14026 1.00874 3.14042 -1.12340 1.10161 -2.03626 -3.06922 0.07609 -1.05070 2.09461 -1.04620 3.13857 1.04010 3.10936 1.01095 -1.08752 1.08216 -1.01625 -3.11472 0.00090 -3.14104 3.13914 -0.00280 -1.06206 1.05710 3.13886 2.08341 -2.08060 0.00115 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000199 0.000048 0.008200 0.002140 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.628705e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 15 15 16 17 17 17 13 15 41 13 16 4 5 18 19 6 20 21 7 22 23 8 24 25 9 26 27 10 28 29 11 30 31 12 32 33 13 34 35 14 36 37 38 39 40 16 17 42 43 44 45 1.3989 1.4074 1.0194 1.3503 1.4081 1.5451 1.5453 1.11 1.11 1.5453 1.1104 1.1104 1.5448 1.1108 1.1107 1.5453 1.1102 1.1102 1.5442 1.1084 1.1094 1.5453 1.1104 1.1104 1.5552 1.111 1.1088 1.5459 1.1103 1.1103 1.5031 1.1044 1.1093 1.5441 1.1093 1.1093 1.1065 1.1057 1.1065 1.3975 1.5009 1.0879 1.1073 1.1073 1.1024 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 13 13 15 13 4 4 4 5 5 18 3 3 3 6 6 20 3 3 3 7 7 22 4 4 4 8 8 24 5 5 5 9 9 26 6 6 6 10 10 28 7 7 7 11 11 30 8 8 8 12 12 32 9 9 9 13 13 34 10 10 10 14 14 36 1 1 2 12 12 12 38 38 39 1 1 16 2 2 15 15 15 15 43 43 44 1 1 1 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 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107.8113 107.5709 107.8195 104.2595 123.3074 132.4326 111.1456 121.0811 127.7732 112.2764 112.2305 109.5806 107.6271 107.4498 107.4473 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 15 15 41 41 13 13 41 41 16 16 13 13 5 5 5 18 18 18 19 19 19 4 4 4 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 9 9 34 34 35 35 10 10 10 36 36 36 37 37 37 1 1 17 17 1 1 1 16 16 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 13 13 13 13 15 15 15 15 13 13 16 16 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 2 11 2 11 16 17 16 17 1 11 15 42 6 20 21 6 20 21 6 20 21 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 10 28 29 10 28 29 10 28 29 11 30 31 11 30 31 11 30 31 12 32 33 12 32 33 12 32 33 13 34 35 13 34 35 13 34 35 14 36 37 14 36 37 14 36 37 1 2 1 2 1 2 38 39 40 38 39 40 38 39 40 2 42 2 42 43 44 45 43 44 -0.0792 -179.8299 179.7651 0.0144 -0.039 -179.8283 -179.8839 0.3268 0.1613 179.9024 -0.1908 179.8911 179.963 -57.9978 57.8242 -57.999 64.0402 179.8622 57.8114 179.8506 -64.3274 179.3546 -58.5097 57.2124 57.2798 179.4155 -64.8624 -58.4384 63.6973 179.4194 179.319 57.2546 -58.5301 57.2775 -64.7869 179.4284 -58.4987 179.437 63.6522 -179.7483 57.8311 -58.0581 58.2226 -64.1979 179.9129 -57.7061 179.8733 63.9841 180.0001 57.8601 -57.9394 -57.9418 179.9182 64.1187 57.8548 -64.2852 179.9152 179.5607 -57.3843 58.5293 -57.8704 65.1847 -178.9018 57.5783 -179.3666 -63.4531 179.5434 57.5002 -58.3831 -58.2886 179.6682 63.7848 57.4926 -64.5506 179.566 62.407 -56.878 -173.8428 -60.3485 -179.6335 63.4017 -175.9655 64.7495 -52.2153 179.9747 -57.9025 57.8217 -57.9083 64.2145 179.9387 57.8172 179.94 -64.3358 63.1547 -116.5539 -175.8258 4.4657 -60.101 120.1905 -59.9306 179.8371 59.5998 178.1778 57.9455 -62.2917 62.0103 -58.2221 -178.4593 0.1409 -179.9478 179.9023 -0.1864 -60.8839 60.5121 179.7979 119.3928 -119.2112 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.17389999999995 AuxInfo=1/0/N:14,17,12,10,8,6,4,3,5,7,9,11,16,15,13,2,1/CRV:13.3,14.3,15.3,16.2/rA:45NN2CCCCCCCCCCC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s1s2s11;s12;s1;s2s15;s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s1;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.269565 0.000000 5.959683 5.814092 0.000000 7.216881 7.295354 1.534566 0.000000 4.970550 5.165496 1.534816 2.536876 0.000000 8.324926 8.169996 2.535533 1.534733 3.901389 0.000000 3.819658 3.701087 2.532888 3.899076 1.533732 5.068417 0.000000 9.608062 9.623242 3.901054 2.536646 5.073521 1.534678 6.396573 0.000000 3.185046 3.596285 3.899532 5.073342 2.536482 6.397967 1.534224 7.609977 0.000000 10.768094 10.608845 5.071377 3.901270 6.399341 2.535845 7.604257 1.534490 8.917886 0.000000 2.553693 2.538039 5.077027 6.404909 3.906929 7.612555 2.544144 8.924311 1.536052 10.148395 0.000000 12.059424 12.036047 6.399819 5.074143 7.611016 3.902166 8.916832 2.537497 10.147463 1.535227 11.452008 0.000000 1.416647 1.351203 5.428706 6.821744 4.476338 7.898089 3.068929 9.267602 2.521781 10.399437 1.487289 11.752518 0.000000 13.245159 13.084652 7.605956 6.396624 8.916743 5.070424 10.138840 3.897808 11.443040 2.534584 12.682977 1.527169 12.913513 0.000000 1.411539 2.294538 6.622889 7.911808 5.886160 8.843991 4.727684 10.168188 4.413315 11.199336 3.702815 12.532595 2.272490 13.619303 0.000000 2.241236 1.400649 6.523190 7.938199 5.964841 8.740073 4.641726 10.163186 4.572696 11.093997 3.661148 12.507567 2.207808 13.514150 1.395632 0.000000 2.531968 3.743243 7.582671 8.740965 6.892046 9.633394 5.918644 10.869785 5.600122 11.872771 5.044915 13.144554 3.688282 14.211714 1.474216 2.615791 0.000000 6.384882 5.859206 1.107320 2.176716 2.176364 2.767043 2.763283 4.195375 4.193112 5.190931 5.194155 6.583133 5.630657 7.686720 7.016098 6.707584 8.102870 0.000000 5.647851 5.462479 1.107385 2.177027 2.176330 2.766767 2.762247 4.195284 4.190160 5.190475 5.195426 6.582884 5.235676 7.686313 6.100279 5.979106 6.965716 1.764658 0.000000 7.701893 7.796903 2.176175 1.107010 2.768935 2.175888 4.194928 2.767745 5.196314 4.195342 6.589211 5.193868 7.225313 6.579449 8.535779 8.568764 9.433887 2.540123 3.093875 0.000000 7.102279 7.503370 2.176272 1.106924 2.768413 2.175876 4.194137 2.767547 5.193554 4.195099 6.590054 5.193637 6.921706 6.579268 7.799973 8.011207 8.476476 3.093670 2.541217 1.766023 0.000000 4.802592 5.455149 2.175089 2.766654 1.106803 4.194122 2.176624 5.191861 2.769090 6.581642 4.203654 7.690336 4.627181 9.047789 5.734791 6.061426 6.553190 3.092423 2.539232 3.091093 2.536228 0.000000 5.650535 5.851148 2.175420 2.767773 1.107000 4.195358 2.176637 5.193359 2.772297 6.583223 4.200538 7.691983 5.068719 9.049425 6.700407 6.780291 7.751168 2.538776 3.092725 2.537895 3.091646 1.766617 0.000000 8.634309 8.202110 2.766416 2.176261 4.195115 1.107167 5.187176 2.176220 6.580794 2.766924 7.691003 4.195813 8.038127 5.190664 9.142101 8.878518 10.047925 2.535485 3.088894 2.539271 3.092934 4.734939 4.394388 0.000000 8.103991 7.923367 2.766310 2.176327 4.194709 1.107138 5.186343 2.176306 6.578499 2.766732 7.691529 4.195820 7.766214 5.190625 8.459208 8.341556 9.155085 3.089371 2.535052 3.093009 2.539668 4.393035 4.735713 1.765302 0.000000 3.317505 3.119749 2.765998 4.195869 2.181187 5.188189 1.108994 6.581013 2.176199 7.683926 2.776823 9.049386 2.716319 10.198738 3.965886 3.840291 5.108235 3.084957 2.531625 4.738689 4.398400 2.548412 3.098093 5.364870 5.066663 0.000000 4.452583 3.769038 2.767259 4.196591 2.179314 5.190538 1.107715 6.582831 2.176366 7.686745 2.770070 9.051718 3.411798 10.201706 5.262279 4.894840 6.569872 2.534711 3.086632 4.398381 4.738319 3.096254 2.544271 5.070187 5.367370 1.759660 0.000000 9.522338 9.781968 4.195273 2.767736 5.193199 2.176067 6.580637 1.106989 7.690651 2.175954 9.058132 2.768878 9.341486 4.190968 10.081501 10.220417 10.658346 4.736543 4.395458 3.090923 2.536612 5.072838 5.372945 3.093090 2.539942 6.712040 6.940803 0.000000 9.977782 10.009101 4.195390 2.767910 5.193722 2.175996 6.581382 1.107036 7.692794 2.175936 9.057791 2.768814 9.568854 4.190790 10.661170 10.663252 11.434669 4.395191 4.736593 2.536959 3.090950 5.372019 5.074853 2.539398 3.093107 6.939990 6.713571 1.765893 0.000000 2.918584 4.003660 4.192867 5.191397 2.765837 6.580602 2.176146 7.689070 1.106020 9.049737 2.181833 10.206962 2.782453 11.545649 4.212829 4.701415 5.181162 4.733434 4.390747 5.373194 5.073092 2.536869 3.092043 6.937309 6.707595 2.545703 3.093322 7.609697 7.813238 0.000000 4.162520 4.520185 4.197756 5.198828 2.771179 6.587571 2.175636 7.697416 1.108242 9.057692 2.165618 10.215776 3.459082 11.554078 5.448347 5.590354 6.626276 4.395437 4.735675 5.083024 5.379638 3.097289 2.545146 6.715002 6.942088 3.094054 2.538782 7.820652 7.619970 1.766245 0.000000 11.009995 10.634560 5.191828 4.196500 6.583750 2.768099 7.685102 2.176994 9.051166 1.106958 10.208556 2.175492 10.507233 2.766202 11.437050 11.204227 12.212250 5.072521 5.370055 4.396157 4.737107 6.939926 6.713150 2.537037 3.090225 7.805347 7.607216 3.093573 2.540497 9.313500 9.152099 0.000000 10.599439 10.421315 5.191816 4.196481 6.583438 2.768218 7.684553 2.177039 9.049446 1.106925 10.208950 2.175528 10.300856 2.766354 10.899262 10.784052 11.489292 5.370817 5.072035 4.737318 4.395929 6.711315 6.941155 3.090759 2.536984 7.603635 7.808395 2.540649 3.093597 9.143669 9.319814 1.764410 0.000000 3.444314 2.650455 5.191393 6.582968 4.197843 7.686309 2.772814 9.050314 2.181681 10.201475 1.116315 11.548284 2.123362 12.723949 4.379374 3.990747 5.809193 5.067688 5.370341 6.712030 6.943534 4.743361 4.395693 7.603162 7.807966 3.095907 2.533015 9.315901 9.144925 3.103201 2.530001 10.140190 10.294603 0.000000 2.863806 3.246362 6.007857 7.245768 4.711473 8.533095 3.501354 9.781108 2.182916 11.063484 1.110133 12.317795 2.138261 13.594300 4.100817 4.239243 5.325663 6.159007 6.196341 7.335886 7.366989 4.896112 4.847302 8.640005 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15.193718 14.239351 4.244778 0.000000 2.918123 4.391306 7.311497 8.370651 6.660847 9.263867 5.882092 10.453528 5.679080 11.476516 5.408176 12.726141 4.158747 13.816288 2.176887 3.369203 1.107323 7.938048 6.649096 9.106305 8.008088 6.187143 7.564764 9.757448 8.752351 5.036757 6.653590 10.173630 11.049474 5.125649 6.718062 11.874425 11.071552 6.227678 5.756562 13.215733 12.499762 13.519146 14.712509 14.185073 2.974131 3.841892 0.000000 2.915081 4.389379 8.471304 9.635939 7.615852 10.643037 6.614773 11.882853 6.061983 12.973437 5.404980 14.248456 4.155144 15.382062 2.176325 3.367793 1.107327 8.998984 7.936914 10.257948 9.340616 7.227548 8.390605 11.059579 10.225628 5.913225 7.286654 11.652351 12.389902 5.575749 7.010843 13.313521 12.637533 6.201934 5.466156 14.669307 14.058999 15.137992 16.288308 15.707171 2.972190 3.841253 1.787443 0.000000 3.448521 4.157748 8.270188 9.487631 7.708275 10.278873 6.681048 11.581089 6.513064 12.507933 5.863653 13.845756 4.409713 14.849299 2.139416 2.813307 1.102447 8.713339 7.559838 10.240127 9.279651 7.438345 8.620169 10.629117 9.720303 5.775814 7.232487 11.420104 12.201883 6.202636 7.568839 12.792664 12.057908 6.473700 6.216519 14.363937 13.714226 14.511511 15.801729 15.127705 3.897365 2.835758 1.781487 1.781461 0.000000 0.9679051 0.0902796 0.0862007 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= 214 214 214 214 214 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 61866 LenC2= 9575 LenP2D= 29603. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.26D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 45 MxSgA2= 45. 1 Closed 1 0 1 -696.477784403579 -696.608751808812 -0.130967405233 -696.880307297015 -0.271555488202 -696.853265310784 0.027041986231 -696.931613434934 -0.078348124150 -696.932576840926 -0.000963405992 -696.932721937746 -0.000145096820 -696.932750950740 -0.000029012994 -696.932743723182 0.000007227557 -696.932743837362 -0.000000114179 -696.932743886565 -0.000000049203 -696.932743908213 -0.000000021648 -696.932743918210 -0.000000009997 -696.932743918396 -0.000000000185 -696.932743918432 -0.000000000036 -696.932743918409 0.000000000023 -696.932743918 16 6.935595269981e+02 -3.847138828890e+03 1.341821497821e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022734. IVT= 174580 IEndB= 174580 NGot= 939524096 MDV= 610349791 LenX= 610349791 LenY= 610298274 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.62854591e-02 4.03276891e-02 1.55038284e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 7 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 1 1 1 1 1 0.000910102 -0.008060618 -0.035424167 0.002963487 0.007939785 -0.000546747 0.000692738 0.003211246 0.005202991 -0.000963735 -0.003601702 -0.005928914 -0.001351474 -0.003017018 -0.005684507 0.000924502 0.003492290 0.005528960 -0.001329717 0.000094525 0.003400863 -0.000746713 -0.003507382 -0.005595843 0.001282808 0.004723260 -0.001194914 0.002047309 0.002901619 0.005097480 -0.005908631 0.011947378 -0.006727722 0.000943712 -0.000609341 -0.000564331 -0.007457408 -0.010218279 0.001500058 0.005843592 -0.000364217 0.001797489 0.002299811 0.005338908 -0.004314204 0.003276160 0.010380726 0.011148332 -0.004894800 -0.010867984 0.006850484 0.000412784 0.001646020 -0.000856787 -0.000409658 -0.001359456 0.001199588 0.000497049 0.001766636 -0.001042828 -0.000452742 -0.001678453 0.001331949 -0.000443407 -0.001685291 0.001613844 0.000595580 0.001892753 -0.000847963 0.000420893 0.001655046 -0.001053063 -0.000474730 -0.001620497 0.001135090 0.000255038 0.000258910 0.001327701 0.000146127 0.001996197 -0.000204466 -0.000422841 -0.001665254 0.001258517 0.000509443 0.001723557 -0.001064524 0.000183342 -0.001666746 0.002447291 0.000727909 0.000319588 -0.000449585 0.000485990 0.001755227 -0.001271317 -0.000508984 -0.001863825 0.001150414 -0.000516894 -0.005407653 0.005902068 0.000022193 -0.000120781 0.001351460 -0.000541442 0.001235172 -0.000671726 -0.001092956 -0.000770274 0.000713953 -0.002323308 -0.006470776 -0.000060205 0.006676193 0.000011606 0.002793123 0.000255699 0.002785374 -0.006257746 0.000790452 0.006006894 0.015828652 -0.002545201 -0.007872492 -0.005108359 0.002535016 -0.001665838 0.004160744 -0.003558419 0.000770849 0.003597740 0.000245133 0.000240309 -0.001468874 0.035424167 0.004959060 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -696.937711183107 -696.937802365822 -0.000091182715 -696.937798264577 0.000004101245 -696.937965924504 -0.000167659927 -696.937965569640 0.000000354864 -696.937966187309 -0.000000617669 -696.937966202823 -0.000000015514 -696.937966217670 -0.000000014847 -696.937966218095 -0.000000000424 -696.937966218138 -0.000000000044 -696.937966218154 -0.000000000016 -696.937966218 11 6.931494386549e+02 -3.823732240564e+03 1.330329941285e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022734. IVT= 174580 IEndB= 174580 NGot= 939524096 MDV= 610349791 LenX= 610349791 LenY= 610298274 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.041343 -13.969249 -9.945976 -9.933078 -9.905508 -9.900940 -9.899129 -9.895343 -9.883879 -9.883286 -9.881752 -9.881474 -9.881132 -9.881124 -9.880939 -9.880907 -9.875823 -0.920552 -0.785404 -0.732600 -0.722462 -0.707541 -0.692007 -0.672013 -0.644078 -0.617484 -0.593442 -0.562110 -0.544323 -0.526713 -0.518108 -0.511098 -0.505342 -0.503191 -0.449961 -0.424959 -0.414841 -0.401844 -0.397775 -0.388748 -0.382997 -0.376485 -0.371782 -0.368711 -0.363973 -0.350987 -0.346542 -0.345912 -0.343748 -0.326467 -0.324835 -0.321829 -0.303540 -0.301104 -0.289209 -0.283896 -0.283225 -0.277089 -0.272772 -0.271859 -0.267926 -0.267006 -0.248982 -0.235066 -0.199516 -0.183663 -0.004140 0.033336 0.049402 0.086066 0.088357 0.090062 0.093491 0.099474 0.106078 0.111889 0.118296 0.130682 0.137728 0.139669 0.140978 0.143636 0.148636 0.149639 0.154486 0.157566 0.161461 0.167318 0.171397 0.174409 0.176694 0.179009 0.180984 0.182437 0.186697 0.189946 0.195408 0.199733 0.201563 0.203069 0.207037 0.213061 0.220164 0.227059 0.229964 0.234188 0.242226 0.245058 0.247850 0.250775 0.252874 0.262385 0.269652 0.273877 0.282455 0.299188 0.306744 0.308410 0.311555 0.312442 0.318516 0.324923 0.332008 0.342774 0.346729 0.350504 0.356232 0.364899 0.374204 0.382225 0.383019 0.388469 0.391515 0.394530 0.399817 0.414450 0.419888 0.424018 0.437137 0.448988 0.464839 0.472990 0.478550 0.489099 0.492476 0.504393 0.508531 0.516343 0.525174 0.539870 0.545329 0.552226 0.558680 0.568271 0.593084 0.608920 0.617025 0.624575 0.657126 0.673390 0.742801 0.783126 0.814758 0.830875 0.840630 0.845477 0.867362 0.878725 0.908292 0.928009 0.941054 0.950669 0.965674 0.977055 0.978901 0.993459 0.998118 1.014585 1.016294 1.025600 1.030409 1.044689 1.053474 1.063399 1.082855 1.087397 1.099786 1.106886 1.131288 1.138589 1.144059 1.153509 1.167227 1.177571 1.179589 1.184879 1.197219 1.201614 1.230954 1.254110 1.283517 1.299055 1.313232 1.329815 1.383908 1.405770 1.474098 1.508988 1.560964 22.416518 22.465443 22.510459 22.554555 22.584206 22.605231 22.614633 22.632655 22.652869 22.667315 22.668605 22.677894 22.689197 22.697195 22.698136 31.465707 31.565051 22.044690 22.047411 15.955675 15.957273 15.956501 15.956873 15.955102 15.958353 15.958934 15.958178 15.957782 15.958392 15.958525 15.958061 15.957726 15.958069 15.957728 1.794795 2.064842 1.353210 1.348069 1.406620 1.440536 1.394386 1.421370 1.516853 1.526746 1.526856 1.558178 1.452975 1.529274 1.186242 1.236010 1.245745 1.378108 0.837150 0.900415 1.022740 0.984061 1.112341 1.046407 1.086804 1.051849 1.163319 1.241496 1.150554 1.227726 1.195299 1.163087 1.253983 1.251042 1.132548 1.202362 1.131546 1.297805 1.108623 1.316170 1.187255 1.068657 1.166700 1.030125 1.000254 1.547669 1.607886 1.913429 1.339330 1.792430 1.742074 1.252439 1.051752 0.953825 1.006883 0.915123 1.018506 1.103944 1.055693 1.083961 0.967617 1.168051 1.249392 1.110017 1.072977 1.103217 1.154961 0.871508 1.112127 1.454847 1.192501 1.092909 1.258884 0.999522 1.111468 1.230286 0.828997 1.113473 1.442312 1.273199 1.233100 1.118286 1.344974 1.283273 1.282322 1.349408 1.223441 1.302200 1.405859 1.509584 1.473903 1.457753 1.525206 1.439836 1.378650 1.393694 1.392408 1.261180 1.532750 1.402207 1.408042 1.135060 1.021758 1.354406 1.535774 1.663764 1.647632 1.569223 1.712738 1.758478 1.643051 1.530605 1.809459 1.734366 1.651805 1.901825 1.895056 2.022919 1.845254 1.674606 2.409519 1.907102 2.212389 2.190558 2.893433 1.564461 2.082587 2.339491 2.714189 2.948614 2.906921 2.381922 1.197005 2.254220 1.972178 1.306710 2.074497 2.088812 2.063280 1.657174 2.626071 2.057984 2.053923 2.251828 2.459994 2.957000 2.534486 2.690869 2.972176 2.514768 2.977085 3.065326 3.036443 2.994028 2.996251 3.086607 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1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.15920 0.83108 0.83376 0.73507 1.10948 1.00578 0.99609 0.42228 0.17043 0.18417 1.15985 0.83028 0.89192 0.75322 0.88282 0.91190 1.10545 0.25995 0.00736 0.28064 1.17431 0.81421 0.72342 0.61980 0.86143 0.90078 0.88968 0.05896 0.18065 0.16374 1.17431 0.81421 0.72361 0.61798 0.86300 0.89935 0.88838 0.05929 0.17901 0.16456 1.17431 0.81421 0.72327 0.61969 0.86441 0.89947 0.88729 0.05542 0.17239 0.16155 1.17431 0.81421 0.72359 0.61851 0.86180 0.89979 0.88945 0.05714 0.17969 0.16373 1.17429 0.81422 0.72307 0.62345 0.85830 0.90868 0.89069 0.04552 0.18135 0.14913 1.17431 0.81422 0.72391 0.61735 0.86259 0.89931 0.88889 0.05678 0.17278 0.16243 1.17433 0.81421 0.72457 0.62509 0.85260 0.90759 0.88405 0.05262 0.19480 0.15973 1.17432 0.81423 0.72489 0.61168 0.86114 0.89909 0.88892 0.04689 0.17341 0.15890 1.17424 0.81420 0.72039 0.66924 0.87953 0.86917 0.93696 0.11868 0.13336 0.20480 1.17431 0.81428 0.72452 0.60675 0.85663 0.90049 0.89131 0.06174 0.16606 0.16059 1.17439 0.81415 0.77064 0.30009 0.84685 0.90046 0.79825 0.17484 -0.05628 0.10001 1.17427 0.81436 0.72500 0.68399 0.89160 0.90211 0.90467 0.18335 0.20716 0.21013 1.17438 0.81423 0.75824 0.29112 0.84661 0.80544 0.91302 0.16873 -0.11139 -0.03449 1.17435 0.81422 0.75525 0.51499 0.83868 0.86936 0.90326 0.25376 0.18383 0.15682 1.17417 0.81437 0.72147 0.71778 0.92233 0.90423 0.91169 0.20925 0.20290 0.22699 0.51370 0.29123 0.51366 0.29040 0.51389 0.29444 0.51399 0.29460 0.51392 0.30001 0.51378 0.29795 0.51374 0.29358 0.51377 0.29347 0.51321 0.26757 0.51299 0.29032 0.51375 0.29743 0.51368 0.29755 0.51496 0.30515 0.51423 0.27625 0.51354 0.29848 0.51354 0.29857 0.50851 0.25041 0.51123 0.27390 0.51422 0.29122 0.51424 0.29145 0.51097 0.27936 0.51148 0.27398 0.51097 0.27914 0.49367 0.20975 0.51581 0.22779 0.50769 0.26244 0.50773 0.26159 0.50804 0.24427 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 N 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 H H H H H -0.447339 -0.083393 -0.386983 -0.383702 -0.371998 -0.382211 -0.368688 -0.372567 -0.389589 -0.353467 -0.520562 -0.356689 0.176609 -0.696647 0.374111 -0.464527 -0.805174 0.195073 0.195938 0.191671 0.191409 0.186077 0.188268 0.192671 0.192763 0.219217 0.196687 0.188821 0.188778 0.179889 0.209529 0.187981 0.187889 0.241082 0.214863 0.194561 0.194314 0.209671 0.214538 0.209895 0.296582 0.256407 0.229868 0.230683 0.247694 0.00000 -1.51552070e-02 2.56801997e-02 1.58073893e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0385 0.0653 4.0178 4.0186 -109.4559 -101.4724 -109.6220 3.8190 -19.0301 -1.2467 -2.6058 5.3777 -2.7719 3.8190 -19.0301 -1.2467 -79.8237 -9.8897 16.1126 -50.4909 -22.6621 89.3241 -15.5228 -5.0997 -4.0972 -5.2555 -15602.4053 -1208.4557 -517.1825 380.7154 -468.5858 159.6492 29.0521 -159.0312 27.5053 -2611.3603 -2653.4789 -286.0414 -1.2069 -6.2202 59.2361 0 -696.9379662 4.729E-9 7.391E-5 -1.9373451,3.9981749,-2.0608297,2.8393657,-14.1483889,-0.926862 C01 [X(C15H28N2)] -0.0151552 0.0256802 1.5807389 @ 0.000012545 -0.000011493 0.000270004 -0.000322395 -0.000019163 -0.000051023 -0.000008798 0.000049072 0.000067483 -0.000010182 -0.000039108 -0.000063504 -0.000042311 -0.000030667 -0.000037164 0.000004564 0.000042223 0.000062059 -0.000029544 0.000128722 0.000107607 0.000015419 -0.000034807 -0.000056464 -0.000047146 0.000005366 -0.000036764 0.000040497 0.000041261 0.000073239 0.000011278 -0.000278581 0.000012434 0.000035613 -0.000052539 -0.000083465 0.000231130 0.000104500 -0.000101769 -0.000039177 0.000034107 0.000037033 -0.000114258 0.000037769 -0.000248146 0.000222236 -0.000018096 0.000094146 0.000092236 0.000214517 -0.000126188 -0.000002432 -0.000006094 0.000008594 0.000004136 0.000002552 -0.000010657 -0.000002044 -0.000009608 -0.000007005 -0.000001668 0.000002580 -0.000007001 0.000002306 0.000004255 -0.000017182 -0.000010011 -0.000012038 -0.000008681 -0.000000683 -0.000000635 0.000009745 0.000002413 0.000007341 -0.000005657 0.000019031 -0.000035817 -0.000039268 -0.000009123 -0.000044012 -0.000007432 -0.000000874 0.000005380 -0.000013957 0.000000398 -0.000015403 -0.000006247 0.000013317 0.000019804 -0.000019757 0.000071152 0.000032429 0.000060473 0.000000218 -0.000003716 0.000006826 0.000002192 0.000012923 -0.000010502 -0.000076828 0.000022725 0.000066140 -0.000080260 0.000116343 -0.000106413 -0.000003669 0.000004310 0.000021644 -0.000005904 0.000024625 0.000005345 0.000028713 -0.000014190 0.000003162 0.000064518 -0.000024508 -0.000027338 0.000031998 0.000006367 -0.000016178 -0.000019158 -0.000019261 0.000104223 0.000003541 -0.000059840 -0.000065852 -0.000010900 -0.000074747 0.000034321 -0.000060874 -0.000080714 0.000047453 -0.000011210 -0.000034133 0.000081681 208.17389999999995 AuxInfo=1/0/N:14,17,12,10,8,6,4,3,5,7,9,11,16,15,13,2,1/CRV:13.3,14.3,15.3,16.2/rA:45NN2CCCCCCCCCCC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s1s2s11;s12;s1;s2s15;s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s1;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000118764 EM64L-G09RevD.01 3-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C15H28N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.17389999999995 0 1 AuxInfo=1/0/N:14,17,12,10,8,6,4,3,5,7,9,11,16,15,13,2,1/CRV:13.3,14.3,15.3,16.2/rA:45NN2CCCCCCCCCCC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s1s2s11;s12;s1;s2s15;s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s1;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2413.inp" -scrdir="/scratch/" chk=000118764-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 000118764 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 14 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 1 1 1 1 1 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000295 0.000076 0.114272 0.025788 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.511023e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1103.3149127322 226 520 226 66 66 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.17389999999995 AuxInfo=1/0/N:14,17,12,10,8,6,4,3,5,7,9,11,16,15,13,2,1/CRV:13.3,14.3,15.3,16.2/rA:45NN2CCCCCCCCCCC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s1s2s11;s12;s1;s2s15;s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s1;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.252715 0.000000 6.037311 5.950588 0.000000 7.328382 7.450485 1.545127 0.000000 5.029286 5.259651 1.545346 2.582036 0.000000 8.457301 8.362072 2.582160 1.545265 3.965222 0.000000 3.846176 3.777299 2.579972 3.963422 1.544829 5.162110 0.000000 9.774118 9.835275 3.965215 2.582261 5.164272 1.545320 6.509034 0.000000 3.216755 3.637155 3.959721 5.158226 2.576237 6.505255 1.544216 7.740392 0.000000 10.956129 10.855084 5.165047 3.965774 6.511574 2.582914 7.744947 1.545322 9.072094 0.000000 2.556013 2.549351 5.169526 6.515913 3.970291 7.751614 2.589585 9.082261 1.555205 10.334372 0.000000 12.278665 12.301963 6.511709 5.164851 7.746826 3.966214 9.075856 2.582603 10.322868 1.545867 11.656035 0.000000 1.398926 1.350300 5.545709 6.961261 4.563014 8.066039 3.134887 9.459008 2.567087 10.618753 1.503124 11.994296 0.000000 13.482356 13.376187 7.741781 6.506865 9.072954 5.159684 10.321622 3.961341 11.640242 2.576784 12.910963 1.544128 13.177650 0.000000 1.407399 2.314197 6.722581 8.041818 5.959292 9.000850 4.776412 10.357334 4.456900 11.415060 3.724270 12.779153 2.280709 13.886085 0.000000 2.214228 1.408074 6.645500 8.085106 6.047421 8.923401 4.702265 10.372416 4.609463 11.337186 3.671428 12.775760 2.200837 13.807225 1.397530 0.000000 2.559948 3.791702 7.678918 8.868969 6.966912 9.785104 5.972660 11.057684 5.656247 12.084982 5.085327 13.392086 3.719959 14.477822 1.500885 2.652594 0.000000 6.443111 5.977051 1.110036 2.179917 2.179254 2.811651 2.802340 4.250103 4.242522 5.281337 5.278424 6.685912 5.731817 7.816725 7.097316 6.809890 8.184377 0.000000 5.726636 5.620422 1.110020 2.180912 2.179813 2.811404 2.812105 4.257491 4.251855 5.286748 5.294589 6.697988 5.362016 7.826510 6.206695 6.120447 7.062474 1.774901 0.000000 7.807481 7.931668 2.179661 1.110449 2.810928 2.179728 4.248345 2.805513 5.272765 4.249619 6.688462 5.274956 7.351939 6.680426 8.656572 8.698128 9.557665 2.534136 3.095982 0.000000 7.228224 7.668524 2.180913 1.110446 2.811093 2.180020 4.255779 2.815424 5.280406 4.256325 6.702068 5.289315 7.068662 6.691659 7.943936 8.171560 8.617276 3.096170 2.538686 1.776051 0.000000 4.871798 5.553782 2.179743 2.814675 1.110836 4.255068 2.181765 5.289108 2.808499 6.695637 4.262768 7.834867 4.715756 9.209972 5.814761 6.150729 6.631623 3.094891 2.531405 3.141861 2.586668 0.000000 5.708547 5.929826 2.179765 2.804628 1.110677 4.248864 2.181632 5.273086 2.804363 6.683257 4.255434 7.814267 5.146113 9.192824 6.769906 6.851789 7.826784 2.538780 3.095238 2.575625 3.124538 1.776371 0.000000 8.744528 8.372599 2.805331 2.179663 4.249458 1.110218 5.271618 2.179858 6.677393 2.811740 7.819645 4.251856 8.188180 5.275683 9.275572 9.037263 10.177882 2.577422 3.125277 2.538798 3.095343 4.786075 4.443621 0.000000 8.242847 8.138246 2.816005 2.180249 4.256422 1.110241 5.288051 2.180425 6.691941 2.811738 7.841883 4.256861 7.947187 5.279246 8.627194 8.546396 9.312434 3.143240 2.588772 3.095558 2.532074 4.445988 4.786713 1.775581 0.000000 3.331426 3.216800 2.813553 4.260001 2.183894 5.287915 1.108384 6.700073 2.179924 7.834838 2.817835 9.219657 2.784177 10.393906 4.012074 3.914574 5.154269 3.125414 2.589863 4.790461 4.461033 2.542989 3.099111 5.452968 5.178606 0.000000 4.465272 3.831565 2.812582 4.251507 2.182078 5.281614 1.109430 6.685643 2.174805 7.822859 2.808784 9.200424 3.464203 10.377276 5.301177 4.943913 6.619284 2.577704 3.141519 4.438520 4.789782 3.098363 2.538990 5.155108 5.472164 1.770772 0.000000 9.705733 10.008414 4.256929 2.811181 5.285216 2.180670 6.695275 1.110409 7.825857 2.180021 9.221214 2.813925 9.544382 4.252017 10.289177 10.447851 10.864964 4.788202 4.457289 3.125807 2.587532 5.174178 5.450457 3.095913 2.537280 6.835472 7.044164 0.000000 10.134438 10.198474 4.248899 2.810511 5.279137 2.179620 6.681400 1.110437 7.812860 2.179846 9.201448 2.807469 9.744907 4.247939 10.837534 10.851662 11.614407 4.435866 4.787630 2.576004 3.141448 5.469152 5.151607 2.534279 3.095591 7.044506 6.799555 1.776040 0.000000 2.973484 4.059871 4.247077 5.276048 2.801782 6.685128 2.181331 7.822222 1.111043 9.204262 2.197995 10.387317 2.837338 11.746466 4.272438 4.755018 5.248384 4.777429 4.445049 5.451356 5.161840 2.575356 3.120352 7.030437 6.815447 2.545236 3.093288 7.749212 7.938709 0.000000 4.198928 4.545226 4.249908 5.277999 2.810191 6.685182 2.179919 7.818218 1.108801 9.199777 2.175723 10.378358 3.494884 11.737815 5.491525 5.617932 6.686497 4.437045 4.787710 5.156502 5.460871 3.140473 2.581044 6.803808 7.043958 3.094683 2.526344 7.944829 7.732356 1.774817 0.000000 11.176347 10.859640 5.278286 4.252740 6.687444 2.809492 7.816535 2.180881 9.195097 1.110306 10.383708 2.179641 10.709017 2.803174 11.629071 11.422854 12.401045 5.158545 5.456798 4.445850 4.789601 7.044049 6.808965 2.581160 3.130258 7.944317 7.736180 3.096201 2.538629 9.456860 9.286032 0.000000 10.796667 10.690508 5.291751 4.257771 6.697946 2.816829 7.835508 2.181259 9.212308 1.110349 10.408374 2.179780 10.534906 2.802606 11.128200 11.049304 11.710090 5.472360 5.177856 4.788116 4.449018 6.822284 7.042235 3.142227 2.589121 7.767623 7.959779 2.534051 3.096365 9.303804 9.468974 1.775868 0.000000 3.412233 2.621611 5.282256 6.688602 4.255268 7.823298 2.813620 9.201981 2.188363 10.383910 1.104351 11.744950 2.102507 12.946185 4.367934 3.966025 5.821380 5.156402 5.466161 6.807356 7.046308 4.792542 4.450114 7.733791 7.956485 3.128647 2.578715 9.469529 9.282089 3.107302 2.535351 10.314840 10.491494 0.000000 2.878831 3.260031 6.082623 7.337759 4.757861 8.652938 3.531588 9.918700 2.187420 11.229096 1.109305 12.500349 2.153526 13.801727 4.128226 4.254010 5.370030 6.231133 6.277714 7.417537 7.457101 4.935273 4.886800 8.753833 8.796805 3.847493 3.786536 10.011246 9.972851 2.548364 2.450281 11.305668 11.346088 1.780030 0.000000 12.562018 12.587567 6.682563 5.278153 7.818694 4.248636 9.194317 2.808623 10.371813 2.178050 11.743063 1.109317 12.214939 2.181859 13.165834 13.161534 13.850448 6.798798 7.041264 5.152204 5.466868 7.953392 7.727780 4.437441 4.785812 9.466977 9.276819 3.136953 2.576209 10.470600 10.308429 2.532612 3.093394 11.801126 12.537552 0.000000 12.225574 12.442243 6.693149 5.281897 7.827380 4.253571 9.210334 2.808576 10.386779 2.178539 11.764723 1.109332 12.062677 2.181908 12.725952 12.839125 13.235816 7.039863 6.827643 5.449580 5.170709 7.757326 7.933502 4.785752 4.451311 9.319322 9.464004 2.583187 3.126230 10.332243 10.473022 3.093632 2.534143 11.955713 12.573736 1.774808 0.000000 13.393154 13.285985 7.867632 6.726511 9.246409 5.321150 10.430570 4.284550 11.789177 2.844591 13.011114 2.198013 13.151747 1.106527 13.691834 13.614228 14.205225 7.989270 7.795286 7.070239 6.850374 9.339076 9.494097 5.501262 5.206589 10.384986 10.522920 4.473217 4.812991 11.862303 11.988140 3.167356 2.617479 13.074520 13.936982 3.108145 2.547046 0.000000 14.409538 14.382268 8.672039 7.361628 9.942737 6.099639 11.246723 4.781178 12.518259 3.540327 13.832552 2.204805 14.135053 1.105652 14.844605 14.813258 15.406351 8.784700 8.798298 7.456558 7.471899 10.028988 10.007060 6.263996 6.270288 11.353538 11.332537 4.941985 4.934821 12.585410 12.573963 3.818990 3.819992 13.893526 14.692281 2.529334 2.531128 1.787546 0.000000 13.700141 13.419838 7.856003 6.721497 9.236785 5.314654 10.413755 4.282933 11.773594 2.841865 12.988817 2.197873 13.289557 1.106479 14.101172 13.917325 14.780235 7.773508 7.981334 6.840602 7.076289 9.501603 9.319895 5.196203 5.494114 10.515681 10.351056 4.815272 4.472161 11.981637 11.841651 2.615091 3.162159 12.929678 13.901731 2.548687 3.108121 1.785475 1.787601 0.000000 1.019407 3.229891 6.169750 7.325130 5.023513 8.552886 4.051291 9.772607 3.207624 11.030823 2.855764 12.278273 2.159909 13.544324 2.164424 3.203619 2.854691 6.702127 5.936811 7.751179 7.099817 4.679630 5.628253 8.938434 8.389396 3.684814 4.830440 9.610738 10.093043 2.643524 4.092234 11.329857 10.909016 3.879799 2.940039 12.530052 12.150848 13.483732 14.425124 13.826091 0.000000 3.279785 2.178970 7.281627 8.728395 6.857708 9.425804 5.533166 10.898266 5.600086 11.752520 4.652817 13.220656 3.231651 14.163147 2.235905 1.087921 3.086571 7.372595 6.663937 9.401094 8.858609 7.010550 7.702525 9.486175 8.964668 4.679811 5.664721 11.011351 11.438339 5.797514 6.601422 11.796279 11.392730 4.797139 5.255599 13.662734 13.316480 13.908904 15.193718 14.239351 4.244779 0.000000 2.918123 4.391306 7.311498 8.370651 6.660846 9.263866 5.882092 10.453527 5.679080 11.476516 5.408176 12.726141 4.158747 13.816288 2.176887 3.369203 1.107322 7.938047 6.649096 9.106304 8.008088 6.187143 7.564763 9.757449 8.752352 5.036757 6.653590 10.173630 11.049473 5.125648 6.718061 11.874425 11.071552 6.227678 5.756561 13.215733 12.499763 13.519146 14.712509 14.185073 2.974131 3.841892 0.000000 2.915080 4.389379 8.471304 9.635939 7.615852 10.643037 6.614773 11.882853 6.061983 12.973438 5.404980 14.248455 4.155144 15.382062 2.176325 3.367794 1.107327 8.998983 7.936914 10.257947 9.340616 7.227547 8.390604 11.059580 10.225628 5.913225 7.286654 11.652351 12.389901 5.575748 7.010842 13.313521 12.637532 6.201933 5.466155 14.669307 14.058999 15.137991 16.288308 15.707171 2.972190 3.841253 1.787443 0.000000 3.448521 4.157748 8.270189 9.487631 7.708275 10.278873 6.681048 11.581089 6.513064 12.507934 5.863654 13.845757 4.409714 14.849299 2.139415 2.813307 1.102447 8.713340 7.559839 10.240127 9.279651 7.438345 8.620169 10.629118 9.720304 5.775814 7.232487 11.420104 12.201883 6.202636 7.568838 12.792665 12.057909 6.473700 6.216519 14.363937 13.714226 14.511511 15.801729 15.127705 3.897365 2.835758 1.781487 1.781461 0.000000 C15H28N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.17389999999995 AuxInfo=1/0/N:14,17,12,10,8,6,4,3,5,7,9,11,16,15,13,2,1/CRV:13.3,14.3,15.3,16.2/rA:45NN2CCCCCCCCCCC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s1s2s11;s12;s1;s2s15;s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s1;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9679051 0.0902796 0.0862007 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 61866 LenC2= 9575 LenP2D= 29603. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.26D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 45 MxSgA2= 45. 1 Closed 1 0 1 -696.503469701989 -696.627940559436 -0.124470857447 -696.885290040823 -0.257349481387 -696.459316231938 0.425973808884 -696.887025898767 -0.427709666829 -696.937707770853 -0.050681872086 -696.937760524780 -0.000052753928 -696.937784493526 -0.000023968746 -696.937969690735 -0.000185197209 -696.937969814551 -0.000000123816 -696.937969858877 -0.000000044326 -696.937969884468 -0.000000025592 -696.937969895428 -0.000000010959 -696.937969895608 -0.000000000181 -696.937969895650 -0.000000000042 -696.937969895638 0.000000000013 -696.937969896 16 6.931494079244e+02 -3.823732326871e+03 1.330330036319e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023118. IVT= 174964 IEndB= 174964 NGot= 939524096 MDV= 610349407 LenX= 610349407 LenY= 610297890 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= 25651 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523416 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334861290. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.06D-14 1.00D-09 XBig12= 1.89D+02 6.61D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.06D-14 1.00D-09 XBig12= 5.68D+01 2.24D+00. 135 vectors produced by pass 2 Test12= 1.06D-14 1.00D-09 XBig12= 1.48D-01 3.12D-02. 133 vectors produced by pass 3 Test12= 1.06D-14 1.00D-09 XBig12= 4.09D-05 4.83D-04. 54 vectors produced by pass 4 Test12= 1.06D-14 1.00D-09 XBig12= 2.34D-09 4.75D-06. 3 vectors produced by pass 5 Test12= 1.06D-14 1.00D-09 XBig12= 1.47D-13 3.21D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 595 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 197.383 -10.524 169.277 1.101 0.714 156.107 235.486 -25.984 285.944 2.166 -2.089 295.000 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2544.400S Tue Oct 3 10:40:48 2017 -14.04134 -13.96925 -9.94598 -9.93308 -9.90551 -9.90094 -9.89913 -9.89534 -9.88388 -9.88329 -9.88175 -9.88147 -9.88113 -9.88112 -9.88094 -9.88091 -9.87582 -0.92055 -0.78540 -0.73260 -0.72246 -0.70754 -0.69201 -0.67201 -0.64408 -0.61748 -0.59344 -0.56211 -0.54432 -0.52671 -0.51811 -0.51110 -0.50534 -0.50319 -0.44996 -0.42496 -0.41484 -0.40184 -0.39778 -0.38875 -0.38300 -0.37648 -0.37178 -0.36871 -0.36397 -0.35099 -0.34654 -0.34591 -0.34375 -0.32647 -0.32483 -0.32183 -0.30354 -0.30110 -0.28921 -0.28390 -0.28322 -0.27709 -0.27277 -0.27186 -0.26793 -0.26701 -0.24898 -0.23506 -0.19952 -0.18366 -0.00414 0.03334 0.04940 0.08606 0.08836 0.09007 0.09350 0.09948 0.10608 0.11189 0.11830 0.13068 0.13773 0.13967 0.14098 0.14364 0.14864 0.14964 0.15449 0.15757 0.16146 0.16732 0.17140 0.17441 0.17669 0.17901 0.18099 0.18244 0.18670 0.18994 0.19541 0.19973 0.20156 0.20307 0.20704 0.21306 0.22016 0.22706 0.22997 0.23419 0.24222 0.24505 0.24785 0.25078 0.25287 0.26239 0.26965 0.27388 0.28246 0.29919 0.30675 0.30842 0.31156 0.31245 0.31852 0.32493 0.33200 0.34277 0.34673 0.35050 0.35623 0.36490 0.37421 0.38223 0.38302 0.38847 0.39151 0.39454 0.39980 0.41444 0.41988 0.42403 0.43714 0.44900 0.46485 0.47299 0.47855 0.48910 0.49248 0.50440 0.50853 0.51634 0.52518 0.53987 0.54533 0.55223 0.55868 0.56827 0.59309 0.60893 0.61702 0.62459 0.65713 0.67339 0.74280 0.78313 0.81475 0.83087 0.84063 0.84548 0.86739 0.87873 0.90829 0.92801 0.94105 0.95067 0.96567 0.97705 0.97890 0.99347 0.99812 1.01459 1.01630 1.02560 1.03041 1.04469 1.05347 1.06340 1.08285 1.08740 1.09978 1.10689 1.13129 1.13859 1.14406 1.15351 1.16723 1.17757 1.17959 1.18488 1.19722 1.20161 1.23096 1.25411 1.28353 1.29906 1.31323 1.32981 1.38390 1.40576 1.47410 1.50898 1.56096 22.41652 22.46544 22.51046 22.55455 22.58420 22.60523 22.61463 22.63265 22.65287 22.66731 22.66860 22.67789 22.68920 22.69719 22.69813 31.46571 31.56505 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 N 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 H H H H H -0.447283 -0.083395 -0.386983 -0.383676 -0.371984 -0.382199 -0.368730 -0.372541 -0.389583 -0.353428 -0.520557 -0.356718 0.176531 -0.696593 0.374162 -0.464546 -0.805179 0.195071 0.195934 0.191660 0.191400 0.186074 0.188263 0.192665 0.192755 0.219227 0.196703 0.188810 0.188765 0.179893 0.209523 0.187967 0.187875 0.241091 0.214857 0.194559 0.194314 0.209658 0.214527 0.209878 0.296580 0.256408 0.229870 0.230678 0.247696 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 N N C C C C C C C C C C C C C C C -0.150704 -0.083395 0.004023 -0.000616 0.002354 0.003221 0.047200 0.005034 -0.000168 0.022414 -0.064609 0.032155 0.176531 -0.062530 0.374162 -0.208138 -0.096935 0.00000 -3.64863496e-03 1.03378604e-01 -1.57761281e+00 1.97383052e+02 -1.05242389e+01 1.69276713e+02 1.10148125e+00 7.13800042e-01 1.56106580e+02 -5.6133 -0.0009 0.0006 0.0006 4.0197 7.0031 10.8835 17.3440 23.7718 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.5184 17.2368 23.5570 32.3329 44.6562 67.2285 70.1421 105.2411 110.3531 113.3456 122.0808 144.9887 147.6701 153.3835 172.9591 203.5553 220.8439 221.9140 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