Gaussian 09 GINC-KIMIK2034 CBGUSER 000219501 EM64L-G09RevD.01 28-Nov-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 184.14919999999995 0 1 AuxInfo=1/0/N:15,13,14,12,10,11,9,7,8,6,4,5,3,2,1/E:(2,3)(5,6)(8,9)(11,12)/rA:45OCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29244.inp" -scrdir="/scratch/" chk=000219501.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 000219501 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 16 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 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 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 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 1 1 2 2 2 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 13 13 13 14 14 14 15 15 15 2 30 3 4 5 6 16 17 7 18 19 8 20 21 9 22 23 10 24 25 11 26 27 12 28 29 13 31 32 14 33 34 15 35 36 37 38 39 40 41 42 43 44 45 1.4504 0.9723 1.547 1.5393 1.5469 1.533 1.1065 1.1064 1.53 1.1093 1.1092 1.5328 1.1064 1.1065 1.5337 1.1099 1.1076 1.5358 1.1075 1.1075 1.5345 1.1097 1.1074 1.5354 1.1067 1.1067 1.527 1.1077 1.1077 1.5272 1.1074 1.1074 1.5271 1.1076 1.1078 1.0959 1.0959 1.0958 1.0962 1.0955 1.096 1.0958 1.0957 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 3 3 4 2 2 2 6 6 16 2 2 2 7 7 18 2 2 2 8 8 20 3 3 3 9 9 22 4 4 4 10 10 24 5 5 5 11 11 26 6 6 6 12 12 28 7 7 7 13 13 31 8 8 8 14 14 33 9 9 9 15 15 35 10 10 10 37 37 38 11 11 11 40 40 41 12 12 12 43 43 44 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 30 3 4 5 4 5 5 6 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 13 31 32 31 32 32 14 33 34 33 34 34 15 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 111.158 108.7467 101.6799 108.7832 113.9482 109.2941 113.9425 112.5967 109.5667 109.4228 109.4673 109.9455 105.6027 113.6363 108.5505 108.5561 110.5648 110.573 104.5343 112.6064 109.3977 109.551 109.9493 109.4869 105.6101 111.6234 109.3336 109.8174 110.3562 109.9927 105.5371 111.1971 110.0983 110.0914 109.6553 109.6556 106.0103 111.6705 109.4426 109.9168 110.2684 109.9016 105.455 111.3458 110.0345 110.0834 109.7777 109.7059 105.7414 111.6704 109.8715 109.8722 109.7448 109.7436 105.7684 111.5619 109.977 109.9321 109.6403 109.7083 105.8618 111.7475 109.8611 109.8245 109.7218 109.7332 105.7786 111.6408 111.64 111.1418 107.4176 107.3858 107.3842 111.5652 111.2382 111.6129 107.4559 107.2845 107.4548 111.6199 111.1589 111.6148 107.4186 107.3955 107.4046 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 30 30 30 1 1 1 4 4 4 5 5 5 1 1 1 3 3 3 5 5 5 1 1 1 3 3 3 4 4 4 2 2 2 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 7 7 7 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 9 9 9 35 35 35 36 36 36 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 3 4 5 6 16 17 6 16 17 6 16 17 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 12 28 29 12 28 29 12 28 29 13 31 32 13 31 32 13 31 32 14 33 34 14 33 34 14 33 34 15 35 36 15 35 36 15 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 -59.7111 179.7666 59.2347 -53.3962 68.6789 -175.9804 59.2265 -178.6984 -63.3576 -172.0211 -49.946 65.3947 179.9102 -56.6328 56.4385 63.1082 -173.4348 -60.3635 -63.2471 60.2099 173.2812 53.4966 176.0741 -68.5991 172.0987 -65.3237 50.0031 -59.1457 63.4318 178.7586 170.5839 48.1972 -67.1547 48.4526 -73.9341 170.714 -67.1262 170.4871 55.1352 -179.9833 -58.243 58.2807 57.6658 179.4061 -64.0702 -57.6189 64.1214 -179.3549 -170.5156 -48.1331 67.2375 67.2172 -170.4002 -55.0296 -48.3838 73.9987 -170.6306 179.2706 57.3191 -58.8352 -58.9312 179.1173 62.963 57.1099 -64.8416 179.0041 -179.9946 -57.9787 57.9905 58.0074 -179.9766 -64.0074 -58.0052 64.0107 179.98 -179.157 58.9598 -57.2187 58.9351 -62.9481 -179.1266 -56.9014 -178.7846 65.0369 179.8261 -58.1424 57.8056 -58.0738 63.9577 179.9058 57.7134 179.7448 -64.3071 60.1414 -60.114 -179.985 -61.9474 177.7972 57.9262 -177.7698 61.9748 -57.8962 -59.5945 -179.5716 60.4203 62.4829 -57.4942 -177.5023 178.338 58.3609 -61.6472 60.0503 179.9631 -60.1452 -62.0612 57.8516 177.7433 -177.8768 -57.964 61.9277 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 259 270 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= 11325 NPrTT= 55020 LenC2= 10078 LenP2D= 31562. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.21D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00247 0.00292 0.00297 0.00310 0.00318 0.00328 0.00330 0.00369 0.00406 0.00408 0.00409 0.00564 0.01024 0.03202 0.03219 0.03415 0.03455 0.03475 0.03476 0.03492 0.03496 0.03534 0.03584 0.03742 0.04608 0.04710 0.04729 0.04770 0.04782 0.04802 0.04807 0.04810 0.04812 0.04820 0.05477 0.05483 0.05483 0.05553 0.05561 0.05571 0.06490 0.06543 0.08269 0.08324 0.08340 0.08374 0.08401 0.08410 0.08414 0.08706 0.08751 0.08754 0.12016 0.12155 0.12199 0.12234 0.12253 0.12256 0.12265 0.12511 0.12530 0.12554 0.14805 0.15937 0.15992 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16017 0.16073 0.17308 0.20147 0.21859 0.21896 0.21900 0.21903 0.21904 0.21911 0.21936 0.22056 0.23966 0.25965 0.27914 0.28297 0.28891 0.28950 0.29017 0.29114 0.29156 0.29192 0.29507 0.29691 0.29698 0.30779 0.32288 0.32583 0.32619 0.32671 0.32689 0.32796 0.32835 0.32843 0.32846 0.32855 0.32863 0.32865 0.32869 0.32876 0.32894 0.32949 0.32965 0.32973 0.32977 0.32989 0.33965 0.34108 0.34133 0.34143 0.34145 0.34147 0.34150 0.34173 0.34310 0.34430 0.52537 RFO step: Lambda=-1.45280626D-06. 1 2 3 0.00178507 0.00000176 0.00000000 0.00000064 0.00000024 0.00000024 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 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 D119 D120 2.82309 1.87624 2.94101 2.92243 2.94123 2.91740 2.10313 2.09538 2.91754 2.09088 2.09085 2.91738 2.09525 2.10317 2.92026 2.09377 2.09551 2.92222 2.09650 2.09664 2.92112 2.09389 2.09541 2.92130 2.09916 2.09902 2.91711 2.09599 2.09608 2.91785 2.09706 2.09717 2.91780 2.09630 2.09578 2.09132 2.09120 2.08919 2.09071 2.08938 2.09106 2.09113 2.08933 2.09112 1.88145 1.89820 1.80022 1.89961 1.97702 1.90722 1.97635 2.01195 1.87869 1.90660 1.89930 1.91403 1.84573 2.01402 1.88543 1.88365 1.91405 1.91307 1.84598 2.01128 1.90500 1.87896 1.91520 1.89946 1.84653 1.96630 1.90136 1.91699 1.91689 1.89990 1.85939 1.95852 1.92339 1.92462 1.89905 1.89845 1.85673 1.96662 1.90196 1.91940 1.91443 1.89957 1.85878 1.97526 1.91295 1.90887 1.90525 1.90469 1.85279 1.97203 1.90420 1.90404 1.91386 1.91272 1.85318 1.96873 1.90535 1.91049 1.91043 1.91187 1.85340 1.97248 1.90458 1.90416 1.91178 1.91311 1.85393 1.93839 1.93709 1.94639 1.87712 1.88086 1.88113 1.93542 1.94775 1.93656 1.88249 1.87707 1.88179 1.93670 1.94687 1.93703 1.88150 1.87768 1.88127 -1.03900 3.14069 1.03731 -1.06272 1.06026 3.05650 0.92784 3.05083 -1.23612 -3.13425 -1.01126 0.98498 3.13103 -1.00345 0.98498 1.08228 -3.05219 -1.06376 -1.10207 1.04664 3.03507 1.04994 -3.06951 -1.07301 3.12059 -0.99886 0.99764 -0.94112 1.22261 -3.06407 2.96508 0.83343 -1.19704 0.85325 -1.27840 2.97432 -1.15806 2.99348 0.96302 -3.14052 -1.02129 1.02335 1.00919 3.12842 -1.11013 -1.01016 1.10907 -3.12948 -2.95033 -0.82117 1.21027 1.17449 -2.97952 -0.94809 -0.83849 1.29067 -2.96108 3.11534 0.98418 -1.04037 -1.04498 3.10704 1.08250 0.98459 -1.14657 3.11207 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0.00081 0.00049 0.00016 0.00120 0.00087 0.00080 0.00060 0.00106 0.00134 0.00114 0.00160 0.00031 0.00011 0.00057 -0.00023 -0.00078 -0.00113 0.00038 -0.00016 -0.00051 0.00080 0.00025 -0.00010 0.00050 0.00035 0.00048 -0.00036 -0.00051 -0.00039 0.00018 0.00003 0.00016 -0.00024 -0.00012 -0.00043 -0.00013 -0.00002 -0.00033 -0.00038 -0.00026 -0.00057 0.00020 0.00050 0.00023 0.00048 0.00078 0.00051 0.00098 0.00128 0.00100 -0.00130 -0.00134 -0.00131 -0.00120 -0.00123 -0.00120 -0.00132 -0.00135 -0.00132 -0.00018 -0.00015 -0.00025 0.00000 0.00004 -0.00006 -0.00017 -0.00014 -0.00024 0.00011 0.00016 0.00015 -0.00001 0.00004 0.00004 0.00025 0.00030 0.00029 -0.00129 -0.00114 -0.00136 -0.00118 -0.00103 -0.00125 -0.00121 -0.00106 -0.00128 -0.00023 -0.00029 -0.00027 -0.00027 -0.00033 -0.00031 -0.00016 -0.00022 -0.00020 -0.00010 -0.00010 -0.00017 -0.00018 -0.00018 -0.00025 -0.00019 -0.00019 -0.00026 0.00004 0.00006 0.00002 -0.00015 -0.00014 -0.00017 0.00008 0.00010 0.00006 2.82593 1.87595 2.94092 2.92164 2.94122 2.91777 2.10294 2.09553 2.91821 2.09075 2.09077 2.91773 2.09543 2.10292 2.92046 2.09369 2.09546 2.92216 2.09642 2.09659 2.92125 2.09381 2.09534 2.92142 2.09909 2.09900 2.91723 2.09597 2.09606 2.91809 2.09705 2.09710 2.91806 2.09624 2.09577 2.09129 2.09117 2.08920 2.09067 2.08940 2.09102 2.09110 2.08936 2.09107 1.88030 1.89821 1.79944 1.89968 1.97687 1.90819 1.97615 2.01207 1.87895 1.90670 1.89989 1.91337 1.84529 2.01336 1.88568 1.88390 1.91410 1.91308 1.84615 2.01131 1.90505 1.87924 1.91474 1.89998 1.84608 1.96673 1.90124 1.91688 1.91685 1.89972 1.85939 1.95907 1.92292 1.92433 1.89911 1.89847 1.85685 1.96718 1.90171 1.91939 1.91452 1.89926 1.85868 1.97531 1.91304 1.90877 1.90520 1.90471 1.85277 1.97208 1.90420 1.90406 1.91386 1.91273 1.85308 1.96856 1.90534 1.91062 1.91049 1.91192 1.85334 1.97272 1.90463 1.90407 1.91174 1.91309 1.85377 1.93838 1.93711 1.94653 1.87716 1.88076 1.88102 1.93527 1.94798 1.93663 1.88245 1.87706 1.88169 1.93677 1.94710 1.93698 1.88135 1.87768 1.88115 -1.03961 3.14067 1.03791 -1.06191 1.06211 3.05803 0.92761 3.05164 -1.23563 -3.13409 -1.01007 0.98585 3.13183 -1.00285 0.98604 1.08362 -3.05105 -1.06217 -1.10175 1.04676 3.03564 1.04971 -3.07029 -1.07414 3.12098 -0.99903 0.99713 -0.94032 1.22286 -3.06417 2.96558 0.83378 -1.19656 0.85288 -1.27891 2.97393 -1.15787 2.99352 0.96318 -3.14075 -1.02141 1.02292 1.00906 3.12841 -1.11046 -1.01053 1.10881 -3.13005 -2.95013 -0.82066 1.21050 1.17498 -2.97874 -0.94758 -0.83752 1.29195 -2.96007 3.11404 0.98284 -1.04167 -1.04618 3.10581 1.08130 0.98328 -1.14792 3.11075 3.13530 -1.01419 1.00314 1.00237 3.13607 -1.12979 -1.01363 1.12008 3.13740 -3.12082 1.03453 -0.98738 1.04014 -1.08769 -3.10960 -0.98689 -3.11473 1.14655 3.13910 -1.01235 1.00604 -1.00851 1.12322 -3.14157 1.00936 3.14109 -1.12370 1.04431 -1.04303 -3.14069 -1.08398 3.11186 1.01421 -3.11159 1.08425 -1.01340 -1.03664 -3.13583 1.04821 1.08828 -1.01091 -3.11005 3.11382 1.01463 -1.08451 1.04216 3.14038 -1.04470 -1.08559 1.01263 3.11074 -3.11303 -1.01480 1.08331 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000652 0.000052 0.006519 0.001785 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.775700e-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 1 1 2 2 2 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 13 13 13 14 14 14 15 15 15 2 30 3 4 5 6 16 17 7 18 19 8 20 21 9 22 23 10 24 25 11 26 27 12 28 29 13 31 32 14 33 34 15 35 36 37 38 39 40 41 42 43 44 45 1.4939 0.9929 1.5563 1.5465 1.5564 1.5438 1.1129 1.1088 1.5439 1.1064 1.1064 1.5438 1.1088 1.113 1.5453 1.108 1.1089 1.5464 1.1094 1.1095 1.5458 1.108 1.1088 1.5459 1.1108 1.1108 1.5437 1.1092 1.1092 1.5441 1.1097 1.1098 1.544 1.1093 1.109 1.1067 1.1066 1.1056 1.1064 1.1057 1.1065 1.1066 1.1056 1.1066 -DE/DX = 0.0007|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0001|-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 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 2 1 1 1 3 3 4 2 2 2 6 6 16 2 2 2 7 7 18 2 2 2 8 8 20 3 3 3 9 9 22 4 4 4 10 10 24 5 5 5 11 11 26 6 6 6 12 12 28 7 7 7 13 13 31 8 8 8 14 14 33 9 9 9 15 15 35 10 10 10 37 37 38 11 11 11 40 40 41 12 12 12 43 43 44 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 30 3 4 5 4 5 5 6 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 13 31 32 31 32 32 14 33 34 33 34 34 15 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 107.799 108.7591 103.1451 108.8396 113.2752 109.2758 113.2368 115.2762 107.6411 109.2402 108.8219 109.6659 105.7524 115.395 108.027 107.9252 109.6669 109.6107 105.7666 115.2381 109.1483 107.6563 109.7326 108.8311 105.7983 112.6604 108.94 109.8355 109.8295 108.8563 106.5349 112.2152 110.2019 110.2724 108.8078 108.7731 106.383 112.679 108.9744 109.9733 109.6888 108.8374 106.5002 113.1742 109.6041 109.3703 109.1628 109.1305 106.1571 112.989 109.1029 109.0932 109.6559 109.5908 106.1791 112.7998 109.1684 109.4631 109.4597 109.5419 106.1919 113.0149 109.1246 109.1003 109.5369 109.6133 106.2225 111.0617 110.9868 111.5201 107.5512 107.7653 107.7806 110.8917 111.5977 110.9566 107.8587 107.5484 107.8186 110.9645 111.5477 110.9839 107.8019 107.583 107.7889 -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 = 0.0|-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|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 30 30 30 1 1 1 4 4 4 5 5 5 1 1 1 3 3 3 5 5 5 1 1 1 3 3 3 4 4 4 2 2 2 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 7 7 7 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 9 9 9 35 35 35 36 36 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 3 4 5 6 16 17 6 16 17 6 16 17 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 12 28 29 12 28 29 12 28 29 13 31 32 13 31 32 13 31 32 14 33 34 14 33 34 14 33 34 15 35 36 15 35 36 15 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 -59.5301 179.9484 59.4334 -60.8895 60.7487 175.1246 53.1614 174.7996 -70.8245 -179.5792 -57.941 56.4349 179.3946 -57.4933 56.4352 62.0102 -174.8777 -60.9491 -63.1438 59.9683 173.8969 60.1571 -175.8702 -61.479 178.7967 -57.2307 57.1606 -53.9222 70.0504 -175.5583 169.8865 47.752 -68.5851 48.8875 -73.2469 170.416 -66.3517 171.5139 55.1768 -179.9383 -58.5154 58.6335 57.8224 179.2453 -63.6058 -57.8777 63.5452 -179.3058 -169.0416 -47.0494 69.3432 67.2936 -170.7142 -54.3216 -48.042 73.9502 -169.6572 178.4959 56.3891 -59.6086 -59.8728 178.0204 62.0226 56.413 -65.6937 178.3085 179.6498 -58.1001 57.49 57.4311 179.6812 -64.7287 -58.0665 64.1836 179.7737 -178.8162 59.2651 -56.5814 59.596 -62.3227 -178.1692 -56.5591 -178.4778 65.6757 179.931 -57.938 57.7197 -57.716 64.415 -179.9273 57.9013 180.0323 -64.31 59.8478 -59.7448 -179.9328 -62.0922 178.3152 58.1273 -178.2718 62.1357 -58.0523 -59.3898 -179.6644 60.0676 62.3645 -57.9101 -178.1781 178.4197 58.1451 -62.1229 59.7086 179.9269 -59.858 -62.1911 58.0273 178.2423 -178.3677 -58.1494 -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 = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.14919999999995 AuxInfo=1/0/N:15,13,14,12,10,11,9,7,8,6,4,5,3,2,1/E:(2,3)(5,6)(8,9)(11,12)/rA:45OCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.450440 0.000000 2.437021 1.546955 0.000000 2.318857 1.539273 2.587571 0.000000 2.437532 1.546901 2.523358 2.587442 0.000000 2.888351 2.562355 1.533015 3.093025 3.903190 0.000000 3.734787 2.568811 3.146857 1.530018 3.148078 3.773648 0.000000 2.890082 2.562307 3.903223 3.092179 1.532835 5.106355 3.774447 0.000000 4.248103 3.916653 2.536756 4.563565 5.040863 1.533680 5.009980 6.383765 0.000000 4.842068 3.921781 4.549044 2.529593 4.550021 4.862168 1.535784 4.862651 6.086125 0.000000 4.249886 3.917670 5.042100 4.564157 2.537967 6.384727 5.013055 1.534466 7.521063 6.088860 0.000000 5.186706 5.092301 3.900478 5.482752 6.380587 2.534505 5.979653 7.617417 1.535354 6.800887 8.852413 0.000000 6.199004 5.102611 5.509192 3.890358 5.510693 5.894485 2.534212 5.895718 6.911594 1.526978 6.915688 7.640902 0.000000 5.187304 5.089408 6.376723 5.480402 3.895812 7.614444 5.978331 2.531657 8.847843 6.800584 1.527177 10.102296 7.641111 0.000000 6.555813 6.411633 5.071807 6.906822 7.570618 3.895793 7.281878 8.894320 2.535110 8.126630 10.029746 1.527095 8.821779 11.347662 0.000000 2.759380 2.182673 1.106542 3.530205 2.675437 2.169158 4.131666 4.088433 2.689609 5.589692 4.992933 4.145307 6.505817 6.394677 5.113698 0.000000 3.391723 2.180713 1.106405 2.863788 2.799512 2.175192 2.840439 4.255592 2.844347 4.259698 5.273621 4.242507 4.947040 6.664319 5.272959 1.762711 0.000000 2.501631 2.164794 3.522758 1.109290 2.824453 4.053317 2.182624 2.730737 5.563268 2.768333 4.212593 6.428927 4.192305 4.855432 7.887892 4.334108 3.878517 0.000000 2.500009 2.164830 2.825887 1.109240 3.522525 2.733125 2.182690 4.051725 4.214057 2.768068 5.562984 4.858022 4.192232 6.426116 6.344611 3.829140 3.233050 1.754575 0.000000 3.391950 2.180359 2.798525 2.863857 1.106427 4.255150 2.842070 2.175099 5.271284 4.261225 2.846387 6.668435 4.949179 4.237112 7.784415 3.043457 2.619662 3.231629 3.878908 0.000000 2.759076 2.182413 2.675593 3.529970 1.106528 4.088020 4.132767 2.169243 4.991756 5.590589 2.690681 6.398805 6.507362 4.140013 7.455888 2.351612 3.045135 3.827740 4.333769 1.762803 0.000000 2.440878 2.714219 2.169960 3.279016 4.118493 1.109929 4.318655 5.102193 2.183669 5.318880 6.426360 2.781291 6.527267 7.535454 4.201079 2.594241 3.084804 4.026715 2.772929 4.715472 4.259800 0.000000 3.330593 2.869585 2.174427 2.811613 4.302400 1.107576 3.287937 5.395837 2.177256 4.112332 6.769652 2.760207 5.121279 7.922755 4.186189 3.083158 2.480710 3.807692 2.217018 4.523541 4.727523 1.765573 0.000000 4.082997 2.813520 2.797288 2.175359 3.507034 3.313054 1.107535 4.474454 4.309959 2.174746 5.649845 5.295987 2.764943 6.775157 6.486425 3.794017 2.210190 3.100329 2.551309 3.087165 4.309018 4.094381 2.794313 0.000000 4.084002 2.813703 3.505468 2.175270 2.798994 4.473422 1.107533 3.314828 5.646215 2.174749 4.314274 6.776949 2.764930 5.295028 8.013978 4.307520 3.084916 2.550772 3.100290 2.212058 3.795667 5.035912 4.179889 1.769152 0.000000 2.444462 2.715501 4.120650 3.277935 2.171068 5.103877 4.318758 1.109741 6.427940 5.317968 2.183098 7.539411 6.527026 2.779609 8.859644 4.263245 4.717597 2.769991 4.024519 3.085470 2.596238 4.858503 5.445539 5.036567 4.095439 0.000000 3.334547 2.871657 4.304051 2.813191 2.175434 5.398100 3.290669 1.107428 6.770459 4.114646 2.176670 7.927511 5.123880 2.756898 9.270499 4.729135 4.525068 2.216843 3.808511 2.481431 3.083876 5.446943 5.463920 4.182744 2.797431 1.764344 0.000000 4.896109 4.252875 2.766062 4.818477 5.213743 2.177145 4.927429 6.653090 1.106714 6.000800 7.710483 2.175327 6.598621 9.103223 2.768204 2.959836 2.624559 5.892493 4.598653 5.211727 5.192834 3.100428 2.548578 4.049513 5.485338 6.872521 6.985204 0.000000 4.349600 4.163816 2.778821 5.113546 5.083901 2.177766 5.677302 6.436162 1.106708 6.889470 7.433400 2.174402 7.747461 8.789046 2.764237 2.470440 3.219306 6.044703 4.892659 5.401386 4.795135 2.543426 3.095502 5.044631 6.177139 6.433512 6.988599 1.764708 0.000000 0.972331 2.016750 2.628995 3.208283 2.626036 3.147705 4.526600 3.143958 4.269752 5.736662 4.265291 5.264642 7.038044 5.258310 6.513065 2.542614 3.654177 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6.505925 6.431152 3.786384 3.317819 1.764565 0.000000 3.438380 2.187222 2.741047 2.915982 1.108760 4.204714 2.941360 2.183705 5.209435 4.387617 2.880166 6.628515 5.114455 4.288634 7.745818 3.033192 2.470004 3.296536 3.909217 0.000000 2.709090 2.170698 2.718535 3.524168 1.112951 4.175826 4.202893 2.175135 5.095421 5.660194 2.716649 6.539448 6.638153 4.187029 7.608271 2.430208 3.013742 3.786417 4.315042 1.771982 0.000000 2.624004 2.773097 2.172878 3.243117 4.221008 1.107978 4.228370 5.307315 2.185705 5.206723 6.641442 2.831545 6.410988 7.821757 4.266408 2.586598 3.088048 4.041102 2.681620 4.719356 4.387893 0.000000 3.556353 2.945651 2.185139 2.847576 4.334465 1.108896 3.185569 5.488719 2.173793 4.028107 6.852304 2.789514 4.987603 8.056791 4.233040 3.091810 2.488657 3.880563 2.307980 4.449549 4.792485 1.776683 0.000000 4.177549 2.868052 2.841027 2.190299 3.560072 3.217810 1.109421 4.464934 4.267246 2.174459 5.679985 5.195907 2.792898 6.783687 6.440806 3.890471 2.357250 3.102607 2.546747 3.160287 4.415608 3.966273 2.610338 0.000000 4.185769 2.870077 3.545584 2.191253 2.855662 4.433122 1.109492 3.264496 5.637181 2.174059 4.323580 6.738244 2.797387 5.260473 8.009186 4.411778 3.144113 2.549082 3.102782 2.353855 3.897553 4.994332 4.076134 1.776556 0.000000 2.612176 2.768194 4.214399 3.244388 2.173363 5.302624 4.252069 1.108039 6.639006 5.229841 2.184341 7.828587 6.451640 2.819385 9.156470 4.378889 4.714680 2.683575 4.028264 3.088193 2.592274 5.147443 5.619482 5.013839 4.007833 0.000000 3.556557 2.953208 4.344252 2.862517 2.186861 5.497329 3.232106 1.108842 6.860099 4.070623 2.173907 8.070874 5.052667 2.782420 9.411619 4.801786 4.463349 2.305816 3.888269 2.486453 3.092284 5.632040 5.535433 4.124824 2.673749 1.776286 0.000000 5.009252 4.299720 2.790783 4.870496 5.219595 2.184925 4.946325 6.698338 1.110826 6.046986 7.733945 2.179693 6.633143 9.168402 2.801580 2.984079 2.643110 5.948016 4.679731 5.093435 5.242667 3.102154 2.544476 4.056701 5.479589 7.004852 6.997883 0.000000 4.415616 4.210246 2.812455 5.125275 5.166151 2.181849 5.689478 6.587401 1.110756 6.894263 7.592166 2.179220 7.767657 9.003877 2.802499 2.504222 3.248913 6.068184 4.875278 5.373740 4.923177 2.530198 3.091949 5.050855 6.217762 6.664003 7.106575 1.776065 0.000000 0.992863 2.030851 2.633028 3.259992 2.633873 3.316333 4.593673 3.305559 4.399775 5.823699 4.382259 5.503329 7.148298 5.472960 6.727211 2.423476 3.621822 3.476128 3.467655 3.625720 2.431957 2.887983 4.061916 4.835980 4.843579 2.871515 4.057492 5.044752 4.184505 0.000000 5.019132 4.244672 5.168970 2.788119 4.716075 5.495729 2.178098 4.594377 6.872555 1.109150 5.832289 7.569032 2.182880 6.273067 8.997264 6.175239 5.097990 2.557369 3.111157 4.639133 5.817161 5.736037 4.814150 3.089025 2.525801 4.891270 3.688526 6.942628 7.618575 5.940370 0.000000 5.007507 4.240524 4.713100 2.783140 5.171135 4.571443 2.178008 5.509043 5.802798 1.109200 6.895526 6.236332 2.182076 7.592363 7.636182 5.813586 4.655480 3.103278 2.551442 5.095752 6.174485 4.864645 3.657030 2.529903 3.088725 5.739754 4.841146 5.887143 6.700477 5.930032 1.773738 0.000000 4.397097 4.199112 5.151238 5.122732 2.806898 6.574643 5.713389 2.178859 7.581010 6.919329 1.109717 8.999940 7.817217 2.181113 10.090592 4.907861 5.356942 4.868804 6.055707 3.254781 2.493111 6.655097 7.087632 6.242960 5.091834 2.526949 3.089338 7.720955 7.373750 4.157891 6.721627 7.628086 0.000000 5.002204 4.301166 5.223506 4.878781 2.790399 6.701528 4.986730 2.182721 7.737497 6.086159 1.109775 9.176335 6.702759 2.182218 10.283124 5.249709 5.097752 4.672508 5.952277 2.653607 2.974650 7.010786 6.993584 5.530711 4.110726 3.099090 2.541817 7.672881 7.736083 5.031740 5.909840 6.971301 1.774799 0.000000 5.696614 5.353928 4.235247 5.387501 6.696412 2.805980 5.600701 7.957190 2.178074 6.194425 9.260059 1.109314 6.876960 10.529755 2.181788 4.724535 4.430256 6.379241 4.690533 6.766404 6.933308 3.158949 2.556892 4.825946 6.489486 8.033351 8.079717 2.533872 3.093153 5.976122 7.076372 5.591527 9.363520 9.370638 0.000000 5.183144 5.282446 4.249247 5.619111 6.654597 2.803778 6.266388 7.864029 2.177555 7.023770 9.141778 1.109038 7.976300 10.386786 2.182569 4.436742 4.815420 6.491865 4.886272 6.979212 6.694723 2.600846 3.102272 5.686536 7.123218 7.738315 8.174002 3.093046 2.532130 5.270922 7.740693 6.442386 9.079180 9.421951 1.774244 0.000000 6.585898 5.361118 5.837306 4.279589 5.455615 6.345695 2.845138 5.620209 7.396312 2.198981 6.491226 8.202941 1.106680 7.092295 9.399782 6.805227 5.267334 4.470525 4.804893 4.842302 6.489351 6.972610 5.629125 3.156501 2.612872 6.328216 4.750014 7.071648 8.196577 7.348356 2.550399 3.109233 7.411664 6.114712 7.642627 8.693254 0.000000 6.574548 5.355442 5.432653 4.274139 5.853803 5.556611 2.843158 6.392452 6.405394 2.197985 7.465296 6.981508 1.106617 8.287757 8.095572 6.474233 4.835205 4.803850 4.458400 5.282173 6.811311 6.268120 4.669069 2.605921 3.162017 7.006886 5.695526 6.029417 7.342876 7.337451 3.109085 2.548577 8.245789 7.150483 6.281276 7.550244 1.785486 0.000000 7.141064 6.117521 6.567163 4.763956 6.581062 6.689656 3.539932 6.733806 7.748504 2.203908 7.811968 8.248832 1.105552 8.330711 9.485593 7.638014 6.155934 4.919752 4.915748 6.158757 7.646046 7.192631 5.773861 3.809612 3.813216 7.231373 5.833604 7.538729 8.676105 8.016380 2.531279 2.529825 8.724084 7.604192 7.510713 8.651331 1.787067 1.787190 0.000000 5.195269 5.309166 6.677762 5.658677 4.278112 7.888992 6.340733 2.835213 9.166721 7.102080 2.196926 10.421057 8.086898 1.106354 11.703201 6.710638 7.006200 4.921638 6.515935 4.848593 4.459961 7.764952 8.194726 7.195970 5.782273 2.629742 3.133752 9.444471 9.111810 5.270645 6.518575 7.795345 2.547162 3.107820 10.638565 10.344628 7.686636 8.800537 8.761035 0.000000 6.332396 6.117023 7.299700 6.562227 4.770805 8.684275 6.924471 3.538375 9.836552 7.761745 2.205307 11.213607 8.483400 1.105653 12.395527 7.262503 7.396128 5.987403 7.554526 5.002608 4.848688 8.753705 9.000315 7.678361 6.131591 3.832046 3.803607 9.934349 9.756508 6.321733 7.269986 8.611701 2.528746 2.531524 11.440735 11.286509 7.879053 9.137855 9.213144 1.787947 0.000000 5.723298 5.394693 6.737710 5.442058 4.270495 7.999740 5.695056 2.841591 9.301141 6.292594 2.197889 10.578747 7.012700 1.106539 11.874467 6.969255 6.812449 4.731066 6.424021 4.467964 4.750096 8.077796 8.117386 6.588021 4.938866 3.189836 2.596344 9.408655 9.412661 5.991446 5.677047 7.154675 3.107702 2.547913 10.649163 10.652640 6.440890 7.781342 7.643583 1.785128 1.787641 0.000000 7.214814 6.760448 5.298876 7.199581 7.792623 4.283148 7.276080 9.252148 2.843022 8.119682 10.312054 2.197997 8.584315 11.741897 1.106578 5.368041 5.254194 8.263020 6.754852 7.707557 7.747571 4.828941 4.462622 6.334046 7.932355 9.460633 9.548103 2.614310 3.164288 7.199874 9.076626 7.721745 10.235899 10.274428 2.548164 3.108645 9.173275 7.823954 9.335579 11.958875 12.512271 11.995846 0.000000 7.538088 7.386826 6.088358 7.715698 8.620817 4.778916 8.017650 9.977319 3.540314 8.709272 11.161465 2.204636 9.338003 12.511329 1.105626 6.190806 6.309145 8.696858 7.052751 8.721704 8.601220 4.959309 4.916726 7.196620 8.824208 10.004245 10.267788 3.818100 3.819185 7.557297 9.591286 8.120358 11.075400 11.276212 2.529684 2.531496 10.063240 8.661171 9.978066 12.586228 13.352804 12.768370 1.787460 0.000000 6.816116 6.705859 5.312461 7.377541 7.758989 4.283533 7.805238 9.174084 2.844483 8.774411 10.207897 2.198238 9.494926 11.615593 1.106572 5.117438 5.587203 8.352766 6.894710 7.898765 7.536043 4.483050 4.799529 7.017926 8.464073 9.212141 9.630877 3.164404 2.616948 6.624570 9.608521 8.363752 9.977426 10.324217 3.108325 2.548643 10.072625 8.882813 10.282724 11.698942 12.373142 12.001448 1.785729 1.787307 0.000000 0.6026140 0.2350687 0.1824056 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= 201 201 202 202 203 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= 11325 NPrTT= 55020 LenC2= 10043 LenP2D= 31373. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.35D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 201 201 201 202 202 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -625.335014056086 -625.486960672436 -0.151946616350 -625.829248535778 -0.342287863341 -625.831685863405 -0.002437327628 -625.837038150361 -0.005352286956 -625.837079303781 -0.000041153420 -625.837084370126 -0.000005066345 -625.837135070102 -0.000050699975 -625.837135363359 -0.000000293257 -625.837135356335 0.000000007024 -625.837135388309 -0.000000031974 -625.837135388641 -0.000000000332 -625.837135388694 -0.000000000053 -625.837135388723 -0.000000000029 -625.837135389 14 6.228487393221e+02 -3.579425672063e+03 1.267799041697e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283410. IVT= 153460 IEndB= 153460 NGot= 939524096 MDV= 693937547 LenX= 693937547 LenY= 693893006 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.17707869e-02 -1.77821795e-01 -5.29349317e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 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 1 1 -0.000590712 -0.001233722 0.025650139 0.000533948 -0.001074628 -0.009428647 -0.000596410 0.007349617 0.002010313 -0.000041865 -0.000614978 -0.000535888 -0.001145091 0.007393416 0.001576149 0.000089095 -0.001265423 -0.001034955 -0.000055649 0.000857616 0.003293559 -0.000953019 -0.001315573 -0.000704364 0.000115911 0.003162056 0.004970251 -0.000078943 0.000146507 -0.000195712 -0.000128106 0.001131007 -0.000089351 0.000855454 -0.000221287 -0.000172761 -0.000580366 0.005971393 0.001527890 -0.005132185 -0.002223118 -0.001626212 0.005747757 0.000491743 0.002282945 -0.001317951 -0.003499824 0.000668386 0.000408622 0.000363274 -0.001447748 0.000563475 -0.000265711 -0.002632131 -0.000330030 -0.000378403 -0.002629058 -0.000377945 0.000294606 -0.001358258 0.001888347 -0.003177819 0.000739968 0.000413947 0.000071581 -0.002054050 0.001619156 0.000766055 -0.001330804 0.001021722 0.001540171 0.000067006 -0.001332849 0.001371510 0.000007947 -0.000206113 -0.000168474 -0.001947894 -0.001785855 0.000525063 -0.001415468 0.000565846 0.001930955 -0.001515582 -0.000266933 -0.002493743 0.000553952 0.001771702 -0.016229845 -0.006743965 -0.001002614 -0.001111305 0.000022077 0.001205071 -0.000843656 0.000062592 0.001290771 -0.001214479 0.000331300 0.000170233 0.001100784 -0.001079181 -0.000806569 0.001123425 -0.000539758 -0.000989924 -0.000937094 0.000239823 -0.005475242 -0.001544227 -0.003934626 0.005870057 -0.000499443 -0.003557815 -0.000721742 0.006520992 0.002394290 0.001551148 -0.003442345 0.005463642 -0.005857776 -0.002886503 -0.003177764 -0.001185327 0.006557392 0.001245520 -0.000058505 0.003963157 -0.005702691 0.006278664 0.000752027 0.003235494 -0.000943204 -0.006742746 -0.001488560 0.025650139 0.003731057 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -625.843250731096 -625.843460045353 -0.000209314257 -625.843458874266 0.000001171087 -625.844007018174 -0.000548143908 -625.844007337368 -0.000000319194 -625.844007405377 -0.000000068009 -625.844007488031 -0.000000082654 -625.844007492113 -0.000000004081 -625.844007492298 -0.000000000186 -625.844007492280 0.000000000018 -625.844007492 10 6.223017658142e+02 -3.556102639028e+03 1.256440314940e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283410. IVT= 153460 IEndB= 153460 NGot= 939524096 MDV= 693937547 LenX= 693937547 LenY= 693893006 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= 22155 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13238 0.85939 0.94467 0.93738 1.34704 0.97897 1.10189 0.54356 0.21700 0.39647 1.17455 0.81384 0.73899 0.52882 0.89084 0.82095 0.76448 -0.03771 0.00158 -0.04011 1.17431 0.81411 0.72146 0.64663 0.86389 0.90378 0.88856 0.05091 0.24870 0.18415 1.17426 0.81414 0.71995 0.67983 0.93612 0.85182 0.88491 0.21634 0.05673 0.17269 1.17431 0.81411 0.72167 0.64563 0.86580 0.90325 0.88757 0.04821 0.24204 0.18070 1.17428 0.81419 0.72125 0.62570 0.85321 0.90972 0.89774 0.04351 0.18382 0.15487 1.17430 0.81425 0.72347 0.61805 0.91528 0.86095 0.87967 0.21000 0.04316 0.14278 1.17429 0.81421 0.72227 0.61954 0.85419 0.90665 0.89800 0.04329 0.18008 0.15014 1.17432 0.81422 0.72370 0.62034 0.86013 0.90292 0.88564 0.03845 0.18437 0.15109 1.17431 0.81427 0.72351 0.61426 0.91751 0.85266 0.87948 0.19909 0.04605 0.12981 1.17431 0.81426 0.72336 0.61468 0.85633 0.90333 0.88856 0.04668 0.18207 0.15597 1.17431 0.81428 0.72435 0.60744 0.85243 0.90767 0.88912 0.04723 0.18545 0.15662 1.17426 0.81436 0.72452 0.68567 0.91548 0.89024 0.89338 0.23313 0.18023 0.18998 1.17426 0.81436 0.72489 0.68464 0.87691 0.91550 0.90650 0.15753 0.23209 0.21220 1.17426 0.81436 0.72495 0.68433 0.88469 0.91118 0.90268 0.17043 0.22432 0.20639 0.51302 0.29668 0.51373 0.27805 0.51400 0.26064 0.51396 0.25993 0.51371 0.27937 0.51288 0.30053 0.51106 0.26885 0.51518 0.28655 0.51525 0.28388 0.51517 0.28392 0.51087 0.27063 0.51507 0.28785 0.51371 0.30153 0.51368 0.30150 0.49133 0.19058 0.51404 0.28837 0.51401 0.28852 0.51434 0.29347 0.51440 0.29315 0.51415 0.29071 0.51415 0.28795 0.51093 0.27949 0.51096 0.27955 0.51143 0.27137 0.51087 0.27660 0.51151 0.27408 0.51090 0.27932 0.51102 0.27984 0.51139 0.27290 0.51099 0.27978 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 O 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 H H -0.458740 0.343772 -0.496503 -0.506779 -0.483300 -0.378298 -0.381900 -0.362672 -0.355170 -0.350966 -0.359556 -0.358910 -0.701248 -0.698882 -0.697590 0.190299 0.208218 0.225358 0.226114 0.206923 0.186587 0.220092 0.198273 0.200873 0.200916 0.218503 0.197085 0.184761 0.184813 0.318093 0.197596 0.197469 0.192188 0.192459 0.195142 0.197898 0.209579 0.209491 0.217203 0.212522 0.214410 0.209788 0.209136 0.215716 0.209236 0.00000 3.88133126e-02 -1.33970569e-01 -6.03034499e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0987 -0.3405 -1.5328 1.5732 -99.5979 -93.9018 -103.0874 -0.1351 1.2340 1.2808 -0.7355 4.9606 -4.2250 -0.1351 1.2340 1.2808 -4.9098 -30.8779 3.2444 -0.5947 2.1667 6.4016 0.6144 2.1501 9.9175 -2.4643 -6158.3295 -2176.8474 -446.9153 22.6397 55.4714 12.3801 -19.9773 13.9764 -21.9577 -1368.0628 -1076.0173 -447.0848 -15.5728 1.6228 5.9372 0 -625.8440075 5.8E-9 1.051E-4 -0.546852,3.6880703,-3.1412182,-0.1004183,0.9174152,0.9522556 C01 [X(C14H30O1)] 0.0388133 -0.1339706 -0.6030345 @ 0.000026392 -0.000512089 0.000580768 -0.000002143 0.000375278 -0.000639897 -0.000088072 -0.000124208 0.000119229 0.000018520 -0.000313991 0.000067726 0.000081272 -0.000113798 0.000109587 0.000066233 0.000017058 -0.000005135 -0.000017527 0.000187013 -0.000069275 -0.000083597 -0.000014221 -0.000031569 0.000011625 0.000014802 0.000007313 0.000007346 -0.000031771 -0.000058267 0.000001025 0.000028768 -0.000006124 -0.000017615 -0.000000806 -0.000034350 0.000007685 -0.000034124 0.000012339 0.000006759 0.000022286 0.000002261 -0.000009431 0.000000053 -0.000000486 -0.000028970 0.000093637 -0.000046904 0.000051169 0.000037229 -0.000048747 0.000022156 -0.000002326 -0.000000451 -0.000007769 -0.000000433 0.000000991 -0.000038695 0.000027869 -0.000061781 0.000002393 0.000111387 -0.000039003 0.000003307 0.000012449 -0.000011411 -0.000006021 -0.000014162 0.000007612 -0.000004752 -0.000025515 0.000038741 0.000005600 -0.000015839 0.000026141 0.000002780 0.000029306 -0.000008409 -0.000002804 -0.000015688 0.000004403 0.000002676 -0.000008217 0.000015330 -0.000003104 0.000009476 -0.000009557 -0.000025062 0.000224884 0.000010200 0.000009998 0.000000205 0.000022580 -0.000011109 -0.000003759 0.000020140 0.000003976 0.000007029 -0.000024600 0.000000328 -0.000012941 0.000002516 0.000005275 -0.000019650 0.000016872 -0.000007034 0.000010948 0.000007728 0.000005817 0.000017378 0.000023360 -0.000004032 0.000019787 0.000024736 0.000000662 0.000019230 0.000001835 -0.000003565 -0.000000329 -0.000020112 -0.000029259 0.000011336 0.000002115 -0.000014903 -0.000011883 -0.000004878 0.000020848 0.000000029 0.000010482 0.000031044 -0.000011897 -0.000016511 0.000010577 0.000010207 0.000002464 184.14919999999995 AuxInfo=1/0/N:15,13,14,12,10,11,9,7,8,6,4,5,3,2,1/E:(2,3)(5,6)(8,9)(11,12)/rA:45OCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000219501 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C14H30O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.14919999999995 0 1 AuxInfo=1/0/N:15,13,14,12,10,11,9,7,8,6,4,5,3,2,1/E:(2,3)(5,6)(8,9)(11,12)/rA:45OCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29785.inp" -scrdir="/scratch/" chk=000219501-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 000219501 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 16 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 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 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 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| 0.000633 0.000105 0.063966 0.016470 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.069402e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1051.5165671031 210 480 210 61 61 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 0 184.14919999999995 AuxInfo=1/0/N:15,13,14,12,10,11,9,7,8,6,4,5,3,2,1/E:(2,3)(5,6)(8,9)(11,12)/rA:45OCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.493915 0.000000 2.479778 1.556316 0.000000 2.382059 1.546483 2.591490 0.000000 2.481119 1.556431 2.538478 2.591015 0.000000 3.049011 2.618646 1.543822 3.094919 3.957060 0.000000 3.822739 2.612106 3.176489 1.543895 3.186814 3.715623 0.000000 3.042767 2.618184 3.956603 3.100299 1.543814 5.228814 3.746358 0.000000 4.381168 3.978233 2.570941 4.591647 5.099830 1.545335 4.993582 6.506446 0.000000 4.938113 3.974318 4.590472 2.565190 4.597703 4.808348 1.546374 4.836347 6.071895 0.000000 4.371007 3.977237 5.098424 4.599003 2.571592 6.505633 5.032163 1.545792 7.638411 6.110321 0.000000 5.401153 5.194142 3.956169 5.533659 6.476049 2.580317 5.933733 7.797082 1.545886 6.740720 9.025762 0.000000 6.324323 5.187899 5.581016 3.948884 5.596968 5.830601 2.576577 5.878116 6.883918 1.543666 6.950372 7.525967 0.000000 5.378918 5.185848 6.468825 5.535602 3.951408 7.789132 5.975468 2.573599 9.019305 6.785811 1.544059 10.344988 7.609482 0.000000 6.759074 6.524062 5.147665 6.982139 7.674023 3.959871 7.277787 9.076474 2.576864 8.113014 10.201304 1.544035 8.756232 11.587464 0.000000 2.701041 2.170381 1.112931 3.523845 2.724836 2.175008 4.198886 4.175851 2.721953 5.656647 5.094125 4.195244 6.629585 6.530308 5.185808 0.000000 3.437774 2.188366 1.108829 2.924416 2.735949 2.182904 2.940491 4.205179 2.870752 4.391714 5.208694 4.284035 5.108547 6.626451 5.333831 1.771484 0.000000 2.558329 2.162147 3.523718 1.106444 2.812645 4.084548 2.181202 2.726732 5.609623 2.793028 4.239374 6.516267 4.237473 4.909052 7.991616 4.316310 3.912744 0.000000 2.547469 2.160799 2.819654 1.106431 3.521805 2.730067 2.180469 4.081262 4.242013 2.792580 5.608365 4.917824 4.233189 6.505924 6.431152 3.786384 3.317818 1.764565 0.000000 3.438380 2.187223 2.741048 2.915982 1.108759 4.204714 2.941360 2.183705 5.209435 4.387617 2.880165 6.628515 5.114454 4.288634 7.745819 3.033192 2.470004 3.296536 3.909217 0.000000 2.709090 2.170698 2.718536 3.524168 1.112951 4.175826 4.202892 2.175134 5.095421 5.660194 2.716648 6.539448 6.638152 4.187028 7.608272 2.430209 3.013742 3.786416 4.315042 1.771982 0.000000 2.624004 2.773097 2.172877 3.243117 4.221008 1.107978 4.228370 5.307315 2.185704 5.206723 6.641442 2.831545 6.410988 7.821757 4.266408 2.586598 3.088047 4.041102 2.681620 4.719356 4.387893 0.000000 3.556353 2.945650 2.185138 2.847575 4.334465 1.108895 3.185569 5.488719 2.173793 4.028107 6.852303 2.789514 4.987603 8.056790 4.233041 3.091810 2.488656 3.880563 2.307980 4.449548 4.792485 1.776682 0.000000 4.177549 2.868052 2.841026 2.190299 3.560072 3.217809 1.109421 4.464934 4.267245 2.174459 5.679985 5.195907 2.792898 6.783687 6.440806 3.890471 2.357250 3.102607 2.546747 3.160287 4.415608 3.966273 2.610338 0.000000 4.185769 2.870077 3.545584 2.191254 2.855661 4.433122 1.109492 3.264496 5.637182 2.174060 4.323579 6.738244 2.797387 5.260472 8.009187 4.411779 3.144114 2.549081 3.102782 2.353855 3.897553 4.994332 4.076134 1.776556 0.000000 2.612176 2.768194 4.214399 3.244388 2.173363 5.302623 4.252068 1.108039 6.639005 5.229841 2.184341 7.828587 6.451639 2.819385 9.156470 4.378889 4.714680 2.683575 4.028264 3.088192 2.592273 5.147443 5.619481 5.013838 4.007832 0.000000 3.556557 2.953208 4.344252 2.862517 2.186861 5.497329 3.232105 1.108842 6.860098 4.070624 2.173907 8.070874 5.052666 2.782420 9.411619 4.801786 4.463349 2.305816 3.888269 2.486452 3.092283 5.632039 5.535432 4.124824 2.673748 1.776286 0.000000 5.009253 4.299720 2.790783 4.870496 5.219595 2.184925 4.946325 6.698339 1.110826 6.046985 7.733945 2.179692 6.633143 9.168402 2.801580 2.984080 2.643110 5.948015 4.679731 5.093436 5.242668 3.102154 2.544476 4.056701 5.479589 7.004853 6.997883 0.000000 4.415617 4.210246 2.812455 5.125275 5.166151 2.181850 5.689478 6.587401 1.110756 6.894264 7.592166 2.179220 7.767657 9.003876 2.802500 2.504221 3.248913 6.068184 4.875278 5.373740 4.923178 2.530198 3.091949 5.050855 6.217762 6.664004 7.106574 1.776065 0.000000 0.992863 2.030851 2.633028 3.259992 2.633873 3.316334 4.593673 3.305559 4.399776 5.823699 4.382258 5.503329 7.148298 5.472959 6.727212 2.423477 3.621822 3.476128 3.467656 3.625721 2.431957 2.887983 4.061916 4.835980 4.843579 2.871515 4.057491 5.044753 4.184506 0.000000 5.019132 4.244672 5.168970 2.788119 4.716074 5.495729 2.178098 4.594376 6.872555 1.109151 5.832289 7.569032 2.182879 6.273066 8.997264 6.175239 5.097990 2.557369 3.111157 4.639133 5.817160 5.736037 4.814151 3.089025 2.525801 4.891269 3.688525 6.942628 7.618575 5.940370 0.000000 5.007507 4.240523 4.713099 2.783140 5.171134 4.571442 2.178008 5.509043 5.802797 1.109200 6.895526 6.236332 2.182076 7.592363 7.636182 5.813586 4.655480 3.103278 2.551442 5.095751 6.174485 4.864644 3.657030 2.529903 3.088725 5.739753 4.841145 5.887143 6.700477 5.930032 1.773738 0.000000 4.397097 4.199112 5.151239 5.122732 2.806898 6.574643 5.713389 2.178859 7.581011 6.919329 1.109717 8.999940 7.817216 2.181113 10.090593 4.907861 5.356942 4.868804 6.055706 3.254780 2.493111 6.655097 7.087632 6.242960 5.091834 2.526949 3.089338 7.720955 7.373750 4.157891 6.721626 7.628086 0.000000 5.002205 4.301167 5.223507 4.878782 2.790400 6.701529 4.986731 2.182721 7.737498 6.086160 1.109775 9.176335 6.702759 2.182218 10.283125 5.249710 5.097752 4.672508 5.952278 2.653607 2.974650 7.010787 6.993584 5.530711 4.110726 3.099090 2.541818 7.672882 7.736083 5.031741 5.909840 6.971301 1.774799 0.000000 5.696614 5.353928 4.235246 5.387501 6.696412 2.805980 5.600701 7.957190 2.178074 6.194425 9.260059 1.109315 6.876960 10.529755 2.181789 4.724535 4.430256 6.379241 4.690533 6.766405 6.933309 3.158949 2.556892 4.825946 6.489486 8.033351 8.079717 2.533872 3.093154 5.976122 7.076372 5.591527 9.363520 9.370638 0.000000 5.183144 5.282446 4.249246 5.619110 6.654597 2.803778 6.266388 7.864030 2.177554 7.023770 9.141778 1.109038 7.976300 10.386787 2.182569 4.436742 4.815420 6.491865 4.886273 6.979212 6.694724 2.600846 3.102272 5.686536 7.123218 7.738316 8.174002 3.093046 2.532131 5.270923 7.740694 6.442386 9.079180 9.421952 1.774244 0.000000 6.585898 5.361118 5.837306 4.279589 5.455615 6.345694 2.845138 5.620209 7.396312 2.198980 6.491225 8.202941 1.106680 7.092295 9.399783 6.805227 5.267334 4.470524 4.804892 4.842302 6.489351 6.972610 5.629125 3.156501 2.612873 6.328215 4.750014 7.071648 8.196577 7.348356 2.550399 3.109233 7.411664 6.114712 7.642626 8.693253 0.000000 6.574548 5.355442 5.432653 4.274139 5.853803 5.556610 2.843158 6.392452 6.405394 2.197984 7.465296 6.981508 1.106618 8.287757 8.095573 6.474234 4.835205 4.803849 4.458399 5.282173 6.811311 6.268120 4.669069 2.605921 3.162017 7.006886 5.695526 6.029417 7.342877 7.337451 3.109085 2.548576 8.245788 7.150483 6.281276 7.550244 1.785486 0.000000 7.141065 6.117521 6.567163 4.763956 6.581062 6.689656 3.539933 6.733806 7.748504 2.203908 7.811967 8.248832 1.105552 8.330711 9.485593 7.638014 6.155935 4.919752 4.915748 6.158757 7.646046 7.192631 5.773862 3.809612 3.813217 7.231373 5.833604 7.538729 8.676105 8.016380 2.531279 2.529825 8.724084 7.604192 7.510713 8.651331 1.787067 1.787189 0.000000 5.195269 5.309166 6.677763 5.658677 4.278112 7.888992 6.340732 2.835213 9.166722 7.102080 2.196927 10.421057 8.086897 1.106353 11.703202 6.710639 7.006200 4.921638 6.515935 4.848593 4.459961 7.764953 8.194726 7.195970 5.782273 2.629742 3.133753 9.444472 9.111811 5.270645 6.518575 7.795345 2.547162 3.107820 10.638565 10.344629 7.686636 8.800537 8.761035 0.000000 6.332396 6.117023 7.299700 6.562227 4.770804 8.684274 6.924470 3.538374 9.836551 7.761745 2.205307 11.213607 8.483399 1.105653 12.395527 7.262503 7.396128 5.987402 7.554526 5.002607 4.848687 8.753704 9.000314 7.678361 6.131590 3.832046 3.803607 9.934349 9.756507 6.321732 7.269986 8.611700 2.528745 2.531523 11.440735 11.286509 7.879053 9.137854 9.213144 1.787947 0.000000 5.723298 5.394693 6.737710 5.442058 4.270495 7.999739 5.695055 2.841590 9.301141 6.292594 2.197889 10.578747 7.012700 1.106539 11.874467 6.969256 6.812450 4.731066 6.424021 4.467964 4.750095 8.077796 8.117386 6.588021 4.938865 3.189836 2.596345 9.408655 9.412661 5.991446 5.677046 7.154675 3.107702 2.547913 10.649163 10.652640 6.440890 7.781342 7.643583 1.785127 1.787641 0.000000 7.214814 6.760447 5.298875 7.199581 7.792622 4.283148 7.276079 9.252148 2.843022 8.119682 10.312053 2.197997 8.584315 11.741897 1.106577 5.368040 5.254193 8.263020 6.754852 7.707557 7.747571 4.828940 4.462622 6.334046 7.932355 9.460632 9.548102 2.614310 3.164287 7.199874 9.076626 7.721744 10.235899 10.274428 2.548164 3.108644 9.173275 7.823953 9.335579 11.958875 12.512270 11.995846 0.000000 7.538088 7.386826 6.088358 7.715697 8.620817 4.778916 8.017650 9.977319 3.540314 8.709271 11.161464 2.204636 9.338003 12.511329 1.105626 6.190806 6.309145 8.696858 7.052751 8.721704 8.601220 4.959309 4.916726 7.196620 8.824207 10.004245 10.267787 3.818099 3.819185 7.557298 9.591286 8.120358 11.075400 11.276212 2.529684 2.531496 10.063240 8.661171 9.978065 12.586228 13.352803 12.768370 1.787459 0.000000 6.816116 6.705859 5.312461 7.377540 7.758988 4.283533 7.805238 9.174084 2.844482 8.774411 10.207896 2.198238 9.494926 11.615593 1.106572 5.117438 5.587202 8.352765 6.894710 7.898765 7.536043 4.483050 4.799529 7.017925 8.464073 9.212140 9.630876 3.164404 2.616947 6.624571 9.608521 8.363751 9.977426 10.324217 3.108325 2.548643 10.072625 8.882813 10.282724 11.698942 12.373142 12.001448 1.785730 1.787307 0.000000 C14H30O 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 0 184.14919999999995 AuxInfo=1/0/N:15,13,14,12,10,11,9,7,8,6,4,5,3,2,1/E:(2,3)(5,6)(8,9)(11,12)/rA:45OCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6026140 0.2350687 0.1824056 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= 11325 NPrTT= 55020 LenC2= 10043 LenP2D= 31373. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.35D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 201 201 201 202 202 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -625.363399452423 -625.505481831741 -0.142082379318 -625.832611141727 -0.327129309986 -625.837136083154 -0.004524941427 -625.843429304523 -0.006293221370 -625.843477262817 -0.000047958294 -625.843482792377 -0.000005529560 -625.843975001592 -0.000492209215 -625.843975389543 -0.000000387951 -625.843975388075 0.000000001467 -625.843975444594 -0.000000056519 -625.843975446185 -0.000000001591 -625.843975446473 -0.000000000288 -625.843975446475 -0.000000000002 -625.843975446 14 6.223018766049e+02 -3.556102779463e+03 1.256440360308e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283770. IVT= 153820 IEndB= 153820 NGot= 939524096 MDV= 693937187 LenX= 693937187 LenY= 693892646 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= 22155 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= 939523432 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250142872. 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= 22155 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= 9.09D-15 1.00D-09 XBig12= 1.26D+02 2.03D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 9.09D-15 1.00D-09 XBig12= 1.05D+01 4.63D-01. 135 vectors produced by pass 2 Test12= 9.09D-15 1.00D-09 XBig12= 2.44D-02 1.34D-02. 132 vectors produced by pass 3 Test12= 9.09D-15 1.00D-09 XBig12= 2.51D-06 1.02D-04. 43 vectors produced by pass 4 Test12= 9.09D-15 1.00D-09 XBig12= 8.16D-11 9.41D-07. 3 vectors produced by pass 5 Test12= 9.09D-15 1.00D-09 XBig12= 2.45D-15 4.73D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 583 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 182.110 0.904 155.506 -0.022 0.191 132.205 233.416 -0.386 238.312 0.475 -2.342 231.905 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2932.100S 2017-11-28T00:54:19.000+01:00 -18.74568 -9.94716 -9.88723 -9.88716 -9.88650 -9.88613 -9.88565 -9.88472 -9.88329 -9.88060 -9.88057 -9.87865 -9.87816 -9.87688 -9.87675 -0.91276 -0.73447 -0.71493 -0.70879 -0.68845 -0.66123 -0.64250 -0.61488 -0.58081 -0.56568 -0.53349 -0.51875 -0.51055 -0.50557 -0.48104 -0.42483 -0.42044 -0.41444 -0.41121 -0.39328 -0.38951 -0.37170 -0.36895 -0.36473 -0.35986 -0.34881 -0.34566 -0.33827 -0.33125 -0.32674 -0.31417 -0.30658 -0.29629 -0.29239 -0.29012 -0.28608 -0.28586 -0.28096 -0.27817 -0.27720 -0.27286 -0.26895 -0.26819 -0.25873 -0.25081 -0.20766 0.04754 0.07785 0.08718 0.09170 0.09662 0.09741 0.10193 0.10643 0.11224 0.11928 0.12377 0.12624 0.14677 0.14840 0.15199 0.15421 0.15742 0.16062 0.16143 0.16648 0.17019 0.17589 0.17971 0.18141 0.18239 0.18435 0.18728 0.19096 0.19400 0.19809 0.20323 0.20763 0.21161 0.21556 0.21693 0.22370 0.23004 0.23652 0.24193 0.24256 0.25228 0.26270 0.26573 0.26788 0.27246 0.27906 0.28118 0.28212 0.29979 0.31073 0.31728 0.32074 0.32447 0.32821 0.33425 0.33613 0.34307 0.34941 0.35794 0.36542 0.38012 0.39092 0.39661 0.41691 0.42023 0.42731 0.43072 0.43485 0.45292 0.47802 0.48902 0.49142 0.49494 0.50329 0.50677 0.51199 0.51614 0.54347 0.55158 0.59980 0.60908 0.62064 0.62522 0.69641 0.70124 0.74689 0.78626 0.80639 0.83517 0.86040 0.87044 0.88202 0.89995 0.92266 0.95041 0.95870 0.96816 0.97848 0.98503 1.00013 1.00357 1.01309 1.03164 1.03493 1.03745 1.05343 1.07841 1.08581 1.08690 1.08784 1.10557 1.11618 1.12362 1.12608 1.14655 1.15186 1.16110 1.16448 1.17430 1.19204 1.21080 1.21809 1.22533 1.23144 1.24520 1.26511 1.27472 1.32931 1.36227 1.37090 1.45914 1.48882 1.58344 1.78081 22.47096 22.53232 22.54943 22.58233 22.61098 22.62836 22.63724 22.65418 22.67282 22.67870 22.68358 22.69681 22.69985 22.71335 41.57397 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 O 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 H H -0.458753 0.343743 -0.496466 -0.506674 -0.483223 -0.378319 -0.381932 -0.362675 -0.355158 -0.350965 -0.359558 -0.358919 -0.701232 -0.698876 -0.697580 0.190289 0.208218 0.225326 0.226094 0.206899 0.186571 0.220094 0.198274 0.200878 0.200914 0.218495 0.197074 0.184759 0.184808 0.318091 0.197597 0.197466 0.192189 0.192459 0.195142 0.197899 0.209572 0.209486 0.217199 0.212519 0.214408 0.209786 0.209134 0.215714 0.209233 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 O C C C C C C C C C C C C C C -0.140661 0.343743 -0.097959 -0.055254 -0.089753 0.040050 0.019860 0.052894 0.014409 0.044098 0.025090 0.034122 -0.064975 -0.062164 -0.063499 0.00000 4.23310193e-02 -1.45247210e-01 -6.00176826e-01 1.82109555e+02 9.03624747e-01 1.55506360e+02 -2.16270837e-02 1.90517778e-01 1.32205343e+02 -16.3051 -0.0005 -0.0005 -0.0005 7.2590 9.9339 28.8845 32.0839 44.1717 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 27.5764 31.8903 43.9996 51.6476 54.9063 67.6839 79.2461 109.6375 112.7834 134.5463 139.8059 147.1271 178.0004 209.5968 216.9814 224.3371 228.9626 234.1519 278.6006 301.6428 313.9116 325.3477 344.0544 366.6323 407.6388 453.0983 482.2500 505.9214 600.3865 726.2148 728.1020 730.7261 748.2696 765.7812 781.3397 792.5431 831.0352 880.0335 893.6157 895.0112 897.8664 907.0417 942.2292 971.7037 977.8874 1017.3718 1025.7943 1036.0284 1058.4099 1070.5651 1076.0182 1081.8026 1086.6693 1097.9010 1101.0696 1107.6749 1130.3523 1154.1305 1168.0950 1201.7188 1209.9619 1217.3839 1242.6873 1254.7078 1258.6387 1263.1228 1273.8559 1280.1918 1287.2068 1289.1674 1290.9051 1291.6666 1311.8257 1324.8814 1335.1039 1346.2429 1350.5643 1355.7125 1359.1830 1375.6843 1387.3219 1388.2441 1389.3788 1453.2183 1461.6158 1463.1585 1464.9038 1467.6153 1470.1181 1470.8379 1475.7230 1476.0428 1477.1577 1478.1834 1480.6113 1483.0869 1486.8383 1487.9878 1493.3825 2936.4012 2943.7940 2948.2527 2958.2177 2958.3186 2965.2497 2967.8130 2970.7930 2970.9328 2971.3535 2972.7338 2974.5482 2988.7831 2995.0047 2998.1675 2998.9786 3001.0952 3007.8680 3019.5599 3022.9589 3040.2934 3044.0826 3052.8358 3066.7897 3067.7109 3068.0911 3070.4071 3070.5191 3070.9581 3530.4944 3.2502 3.2820 1.6181 2.0676 2.2378 1.5899 2.6321 2.6427 3.0221 2.7415 2.5191 1.9590 2.2687 2.7810 3.0858 1.2364 1.1297 1.1239 2.9082 3.6365 3.0550 1.2559 1.9338 2.6142 2.8672 2.8890 2.6158 2.9759 3.0685 1.0786 1.0894 1.1143 1.3052 1.7052 1.4185 1.4267 1.3693 1.8701 1.7008 1.7464 1.8218 1.5006 1.3083 2.0311 1.4803 2.5689 2.9148 2.5320 2.4193 2.4923 2.3153 2.2854 2.1707 1.4257 1.8805 1.8781 1.8419 2.8269 2.0521 1.5463 1.4691 1.3704 1.3087 1.3375 1.2763 1.2953 1.2600 1.2143 1.0748 1.0665 1.1589 1.0955 1.3635 1.4049 1.4891 1.6003 1.5820 1.6559 1.5974 1.6574 1.2180 1.2190 1.2286 1.0798 1.0694 1.0753 1.0769 1.0660 1.0701 1.0728 1.0427 1.0430 1.0427 1.0668 1.0727 1.0664 1.0826 1.0867 1.0906 1.0643 1.0632 1.0593 1.0588 1.0582 1.0591 1.0593 1.0368 1.0368 1.0385 1.0584 1.0588 1.0972 1.0955 1.0923 1.0669 1.0959 1.0946 1.1025 1.1023 1.1032 1.1032 1.1019 1.1007 1.1007 1.1006 1.0993 1.0994 1.0992 1.0654 0.0015 0.0020 0.0018 0.0032 0.0040 0.0043 0.0097 0.0187 0.0226 0.0292 0.0290 0.0250 0.0424 0.0720 0.0856 0.0367 0.0349 0.0363 0.1330 0.1950 0.1774 0.0783 0.1349 0.2070 0.2807 0.3494 0.3584 0.4488 0.6517 0.3352 0.3403 0.3506 0.4306 0.5892 0.5102 0.5280 0.5572 0.8533 0.8002 0.8242 0.8653 0.7274 0.6843 1.1299 0.8340 1.5666 1.8071 1.6012 1.5968 1.6830 1.5794 1.5759 1.5102 1.0125 1.3432 1.3576 1.3866 2.2186 1.6497 1.3156 1.2672 1.1966 1.1908 1.2406 1.1913 1.2176 1.2046 1.1725 1.0493 1.0443 1.1379 1.0769 1.3825 1.4530 1.5639 1.7088 1.7001 1.7931 1.7387 1.8480 1.3812 1.3842 1.3974 1.3436 1.3461 1.3563 1.3616 1.3527 1.3627 1.3674 1.3379 1.3389 1.3405 1.3734 1.3855 1.3819 1.4101 1.4176 1.4330 5.4071 5.4284 5.4251 5.4592 5.4567 5.4867 5.4972 5.3914 5.3915 5.4023 5.5107 5.5197 5.7745 5.7897 5.7848 5.6535 5.8153 5.8349 5.9226 5.9350 6.0082 6.0231 6.0508 6.0996 6.1033 6.1038 6.1058 6.1070 6.1075 7.8244 0.0065 0.0173 0.0183 0.0636 0.0376 0.0162 0.2341 0.1709 0.7145 0.6317 0.1841 0.0748 2.2488 0.4219 0.0224 0.0218 0.0036 0.0392 0.6615 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