Gaussian 09 GINC-KIMIK2065 CBGUSER 000278293 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 246.15409999999986 0 1 AuxInfo=1/0/N:15,12,11,9,13,16,17,8,14,6,10,18,19,7,5,2,3,4,1/E:(6,7)(12,13)(17,18)/CRV:12.3,13.3,17.1,18.1/rA:42OOO1O1NCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s7;s6;s2s6;s8;s9s11;s10;s13;s8;s14;s14;s3s5s16;s4s5s17;s6;s7;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s17;s17;s1;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19625.inp" -scrdir="/scratch/" chk=000278293.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000278293 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 7 40 10 41 18 19 18 19 42 7 9 10 20 8 21 11 15 22 12 23 24 13 25 12 26 27 28 29 14 30 31 16 17 32 33 34 35 18 36 37 19 38 39 1.4363 0.9793 1.435 0.9758 1.2124 1.2114 1.4227 1.4274 1.0315 1.5455 1.5387 1.5472 1.1164 1.5483 1.1161 1.54 1.5301 1.122 1.5314 1.1085 1.1072 1.5386 1.1169 1.533 1.1074 1.1071 1.1072 1.1071 1.5386 1.109 1.1064 1.5379 1.5373 1.1239 1.0958 1.0955 1.0969 1.5077 1.1118 1.1119 1.5053 1.1124 1.1146 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 10 18 18 19 7 7 7 9 9 10 1 1 1 6 6 8 7 7 7 11 11 15 6 6 6 12 12 23 2 2 2 6 6 13 8 8 8 12 12 26 9 9 9 11 11 28 10 10 10 14 14 30 13 13 13 16 16 17 8 8 8 33 33 34 14 14 14 18 18 36 14 14 14 19 19 38 3 3 5 4 4 5 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 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107.0279 113.0297 110.6364 110.9051 108.5534 108.3825 104.982 113.3044 111.1613 110.1707 108.6583 108.74 104.3984 118.5757 124.5784 116.835 118.0771 125.0768 116.8349 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 40 40 40 41 41 41 19 19 42 42 18 18 42 42 9 9 9 10 10 10 20 20 20 7 7 7 10 10 10 20 20 20 7 7 7 9 9 9 20 20 20 1 1 1 6 6 6 21 21 21 7 7 7 15 15 15 22 22 22 7 7 7 11 11 11 22 22 22 6 6 6 23 23 23 24 24 24 2 2 2 6 6 6 25 25 25 8 8 8 26 26 26 27 27 27 10 10 10 30 30 30 31 31 31 13 13 13 17 17 17 32 32 32 13 13 13 16 16 16 32 32 32 14 14 36 36 37 37 14 14 38 38 39 39 1 1 1 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 7 7 7 10 10 10 18 18 18 18 19 19 19 19 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 6 8 21 6 13 25 3 16 3 16 4 17 4 17 1 8 21 1 8 21 1 8 21 12 23 24 12 23 24 12 23 24 2 13 25 2 13 25 2 13 25 11 15 22 11 15 22 11 15 22 12 26 27 12 26 27 12 26 27 33 34 35 33 34 35 33 34 35 11 28 29 11 28 29 11 28 29 14 30 31 14 30 31 14 30 31 9 28 29 9 28 29 9 28 29 16 17 32 16 17 32 16 17 32 18 36 37 18 36 37 18 36 37 19 38 39 19 38 39 19 38 39 3 5 3 5 3 5 4 5 4 5 4 5 64.1977 -61.6345 -178.3474 -61.3263 62.9984 -178.8548 179.3055 -1.844 0.6549 179.5054 -179.9123 1.2403 -1.2606 179.892 -71.3253 52.2643 177.2301 50.6864 174.2761 -60.7581 170.1744 -66.2359 58.7299 -55.9556 -178.418 66.5388 -178.3921 59.1455 -55.8977 62.1135 -60.3488 -175.3921 -172.6634 64.7662 -60.6855 -49.9598 -172.5302 62.0181 68.904 -53.6664 -179.1181 74.9765 -159.7565 -42.4201 -49.1495 76.1175 -166.5461 -174.2739 -49.007 68.3295 50.1434 -72.1585 172.7448 -74.2948 163.4032 48.3065 166.8674 44.5655 -70.5312 -64.2961 56.8139 176.2347 60.8634 -178.0266 -58.6058 179.3868 -59.5031 59.9177 57.5464 -64.5866 179.3841 179.456 57.3231 -58.7062 -64.8834 172.9836 56.9544 58.0745 -179.5065 -63.8641 -179.0942 -56.6752 58.9673 -54.0311 68.3879 -175.9697 -54.8732 67.3679 -176.7124 67.1903 -170.5686 -54.649 -177.3975 -55.1564 60.7633 -164.3303 73.5078 -45.4268 73.8022 -48.3597 -167.2944 -42.3352 -164.4971 76.5682 -176.5663 61.4595 -54.616 -53.5846 -175.5587 68.3658 64.9474 -57.0268 -173.1023 175.5839 52.8814 -62.3494 53.0747 -69.6278 175.1414 -65.6776 171.62 56.3892 -152.5052 28.7208 -29.3695 151.8565 84.1391 -94.6348 153.6315 -27.6111 -82.2905 96.4669 30.7703 -150.4723 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 252 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 42 42 42 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= 12880 NPrTT= 64729 LenC2= 11260 LenP2D= 36083. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.16D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00157 0.00321 0.00357 0.00412 0.00472 0.00500 0.00542 0.00598 0.00657 0.01076 0.01127 0.01227 0.01361 0.01860 0.02027 0.02299 0.02528 0.03323 0.03349 0.03390 0.03704 0.03875 0.03984 0.04037 0.04108 0.04308 0.04471 0.04547 0.04620 0.04728 0.04769 0.04810 0.04870 0.05021 0.05233 0.05360 0.05502 0.05514 0.05565 0.05589 0.05903 0.06439 0.06929 0.07489 0.07775 0.08054 0.08233 0.08313 0.08583 0.08698 0.09558 0.09669 0.09710 0.10458 0.11189 0.11869 0.12451 0.14074 0.14948 0.15797 0.15959 0.16003 0.16013 0.16042 0.16367 0.16540 0.17175 0.17584 0.17786 0.18007 0.20114 0.21009 0.21454 0.23357 0.24289 0.24972 0.25899 0.26800 0.26911 0.27268 0.27758 0.27928 0.28528 0.28565 0.28788 0.29080 0.29509 0.29797 0.30285 0.30633 0.31231 0.31458 0.31850 0.31935 0.31998 0.32209 0.32361 0.32373 0.32431 0.32640 0.32830 0.32874 0.32900 0.32921 0.32927 0.32978 0.33094 0.33458 0.34068 0.34191 0.34585 0.36198 0.39930 0.40998 0.41469 0.42773 0.51510 0.52343 0.85037 0.99071 RFO step: Lambda=-2.29987848D-08. 1 2 3 0.00172929 0.00000160 0.00000000 0.00000101 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 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 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 2.80401 1.87230 2.80618 1.87579 2.38019 2.37924 2.66886 2.67440 1.94286 2.93880 2.93329 2.93388 2.10537 2.93662 2.08648 2.93858 2.92685 2.09594 2.92006 2.08737 2.10194 2.91790 2.08555 2.92488 2.10116 2.09201 2.09468 2.09130 2.92498 2.09303 2.10113 2.92327 2.92271 2.09424 2.08844 2.09062 2.08870 2.87723 2.08561 2.09846 2.87892 2.09814 2.08263 1.89634 1.88728 2.23254 2.02725 2.02326 1.93309 1.96971 1.86088 1.93366 1.88703 1.87522 1.93399 1.94257 1.79168 1.96934 1.92423 1.89348 1.94014 1.94583 1.84801 1.95780 1.89054 1.87611 1.95360 1.90566 1.90547 1.94128 1.90836 1.84613 1.91971 1.93530 1.80014 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-0.00201 -0.00184 -0.00187 -0.00182 -0.00178 -0.00181 -0.00176 -0.00019 -0.00018 -0.00016 -0.00015 -0.00014 -0.00011 -0.00021 -0.00021 -0.00018 -0.00036 -0.00042 -0.00040 -0.00034 -0.00040 -0.00038 -0.00034 -0.00040 -0.00038 0.00041 0.00035 0.00042 0.00035 0.00044 0.00037 0.00039 0.00057 0.00045 0.00064 0.00049 0.00067 2.80401 1.87228 2.80623 1.87577 2.38017 2.37923 2.66889 2.67441 1.94284 2.93875 2.93329 2.93388 2.10538 2.93662 2.08649 2.93860 2.92686 2.09595 2.92006 2.08737 2.10193 2.91787 2.08557 2.92489 2.10115 2.09202 2.09466 2.09129 2.92493 2.09303 2.10115 2.92333 2.92266 2.09424 2.08843 2.09061 2.08870 2.87719 2.08560 2.09845 2.87893 2.09812 2.08265 1.89638 1.88733 2.23250 2.02728 2.02327 1.93313 1.96975 1.86089 1.93366 1.88700 1.87516 1.93402 1.94256 1.79161 1.96940 1.92417 1.89353 1.94017 1.94585 1.84799 1.95783 1.89052 1.87606 1.95355 1.90563 1.90550 1.94130 1.90835 1.84618 1.91964 1.93547 1.80006 1.99161 1.89453 1.91234 1.96361 1.91420 1.90749 1.89900 1.93023 1.84556 1.93628 1.91145 1.92024 1.91914 1.91809 1.85703 1.99271 1.88689 1.90941 1.90111 1.90142 1.86833 1.92370 1.95550 1.89064 1.91619 1.89980 1.87649 1.96407 1.93778 1.92568 1.88008 1.87471 1.87816 1.98105 1.95318 1.91646 1.86970 1.87669 1.86122 1.98663 1.92221 1.94432 1.87945 1.86002 1.86570 2.09885 2.16857 2.01560 2.09110 2.16403 2.02803 1.19598 -1.01066 -3.03306 -1.08010 1.13937 -3.09813 -3.13445 -0.01137 -0.01169 3.11139 3.10013 -0.03357 -0.02266 3.12682 -1.25788 0.93379 3.05395 0.92157 3.11323 -1.04979 2.97628 -1.11524 1.00492 -0.96309 -3.12029 1.15223 3.12035 0.96315 -1.04752 1.06986 -1.08733 -3.09800 3.05115 0.86339 -1.27456 -1.05288 3.04255 0.90460 1.00484 -1.18292 2.96232 1.27484 -2.80972 -0.77459 -0.91221 1.28642 -2.96163 -3.04963 -0.85100 1.18413 0.92126 -1.19488 3.07252 -1.27071 2.89633 0.88056 2.94463 0.82850 -1.18728 -1.14477 0.96415 3.04487 1.04409 -3.13018 -1.04946 3.12046 -1.05381 1.02691 0.97696 -1.14467 3.10319 3.11396 0.99232 -1.04300 -1.13671 3.02484 0.98952 0.83206 2.95071 -1.30364 3.01143 -1.15311 0.87573 -1.14357 0.97508 3.00392 -0.95639 1.16074 -3.08387 1.16841 -2.99765 -0.95907 -3.09490 -0.97777 1.06080 -3.12335 1.02053 -1.04652 1.04907 -1.09024 3.12590 -0.98328 -3.12259 1.09355 -3.08996 1.07436 -0.98900 -0.92772 -3.04659 1.17324 1.12198 -0.99688 -3.06024 3.02475 0.91226 -1.15485 0.88118 -1.23131 2.98477 -1.18301 2.98768 0.92057 -2.65343 0.50751 -0.48850 2.67244 1.50645 -1.61580 2.72911 -0.42074 -1.41787 1.71546 0.57884 -2.57101 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000006 0.009411 0.001729 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.916986e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 7 40 10 41 18 19 18 19 42 7 9 10 20 8 21 11 15 22 12 23 24 13 25 12 26 27 28 29 14 30 31 16 17 32 33 34 35 18 36 37 19 38 39 1.4838 0.9908 1.485 0.9926 1.2595 1.259 1.4123 1.4152 1.0281 1.5551 1.5522 1.5525 1.1141 1.554 1.1041 1.555 1.5488 1.1091 1.5452 1.1046 1.1123 1.5441 1.1036 1.5478 1.1119 1.107 1.1085 1.1067 1.5478 1.1076 1.1119 1.5469 1.5466 1.1082 1.1052 1.1063 1.1053 1.5226 1.1037 1.1105 1.5235 1.1103 1.1021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 10 18 18 19 7 7 7 9 9 10 1 1 1 6 6 8 7 7 7 11 11 15 6 6 6 12 12 23 2 2 2 6 6 13 8 8 8 12 12 26 9 9 9 11 11 28 10 10 10 14 14 30 13 13 13 16 16 17 8 8 8 33 33 34 14 14 14 18 18 36 14 14 14 19 19 38 3 3 5 4 4 5 1 2 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 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 40 41 19 42 42 9 10 20 10 20 20 6 8 21 8 21 21 11 15 22 15 22 22 12 23 24 23 24 24 6 13 25 13 25 25 12 26 27 26 27 27 11 28 29 28 29 29 14 30 31 30 31 31 16 17 32 17 32 32 33 34 35 34 35 35 18 36 37 36 37 37 19 38 39 38 39 39 5 16 16 5 17 17 108.652 108.1335 127.915 116.1526 115.9244 110.7579 112.8563 106.6206 110.7906 108.1189 107.4424 110.8096 111.3008 102.6559 112.835 110.2501 108.4886 111.162 111.4879 105.883 112.1736 108.3202 107.493 111.9328 109.1864 109.1755 111.2274 109.341 105.7754 109.9912 110.8845 103.1402 114.1148 108.5441 109.5712 112.5029 109.6767 109.2908 108.8057 110.5938 105.745 110.941 109.517 110.0206 109.9599 109.8982 106.4005 114.1683 108.1231 109.3908 108.9247 108.9461 107.0491 110.2233 112.0393 108.3239 109.7878 108.8489 107.5195 112.5318 111.027 110.3323 107.7204 107.4139 107.6114 113.5084 111.9078 109.8073 107.1254 107.5227 106.6406 113.8218 110.1342 111.4077 107.6839 106.5716 106.8949 120.2539 124.2495 115.4873 119.8097 123.9952 116.1933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 40 40 40 41 41 41 19 19 42 42 18 18 42 42 9 9 9 10 10 10 20 20 20 7 7 7 10 10 10 20 20 20 7 7 7 9 9 9 20 20 20 1 1 1 6 6 6 21 21 21 7 7 7 15 15 15 22 22 22 7 7 7 11 11 11 22 22 22 6 6 6 23 23 23 24 24 24 2 2 2 6 6 6 25 25 25 8 8 8 26 26 26 27 27 27 10 10 10 30 30 30 31 31 31 13 13 13 17 17 17 32 32 32 13 13 13 16 16 16 32 32 32 14 14 36 36 37 37 14 14 38 38 39 1 1 1 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 7 7 7 10 10 10 18 18 18 18 19 19 19 19 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 6 8 21 6 13 25 3 16 3 16 4 17 4 17 1 8 21 1 8 21 1 8 21 12 23 24 12 23 24 12 23 24 2 13 25 2 13 25 2 13 25 11 15 22 11 15 22 11 15 22 12 26 27 12 26 27 12 26 27 33 34 35 33 34 35 33 34 35 11 28 29 11 28 29 11 28 29 14 30 31 14 30 31 14 30 31 9 28 29 9 28 29 9 28 29 16 17 32 16 17 32 16 17 32 18 36 37 18 36 37 18 36 37 19 38 39 19 38 39 19 38 39 3 5 3 5 3 5 4 5 4 5 4 68.5416 -57.8845 -173.7588 -61.8851 65.2821 -177.5084 -179.5816 -0.6459 -0.6572 178.2785 177.6367 -1.9009 -1.2898 179.1726 -72.064 53.506 174.9791 52.8052 178.3752 -60.1517 170.5346 -63.8954 57.5777 -55.1785 -178.7784 66.0218 178.7903 55.1904 -60.0093 61.3006 -62.2993 -177.499 174.8476 49.5053 -72.9924 -60.3009 174.3567 51.8591 57.6021 -67.7402 169.7621 73.0263 -161.006 -44.3985 -52.2779 73.6897 -169.7027 -174.7433 -48.7756 67.8319 52.7948 -68.4507 176.0506 -72.7917 165.9628 50.4642 168.7271 47.4816 -68.0171 -65.5848 55.2464 174.4639 59.8233 -179.3455 -60.128 178.7922 -60.3765 58.8409 55.9737 -65.5887 177.7968 178.4177 56.8552 -59.7592 -65.131 173.3065 56.6921 47.7167 169.1104 -74.6423 172.5854 -66.0208 50.2265 -65.48 55.9137 172.161 -54.7992 66.5033 -176.6939 66.9425 -171.755 -54.9522 -177.3239 -56.0215 60.7814 -178.8379 58.5905 -59.8456 60.2123 -62.3593 179.2046 -56.2361 -178.8077 62.7562 -177.0312 61.5666 -56.6568 -53.1462 -174.5484 67.2283 64.2971 -57.1051 -175.3284 173.326 52.2928 -66.1452 50.5074 -70.5258 171.0363 -67.7621 171.2046 52.7667 -152.054 29.0582 -28.0125 153.0997 86.2879 -92.5999 156.3444 -24.1395 -81.2639 98.2522 33.1375 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 246.15409999999986 AuxInfo=1/0/N:15,12,11,9,13,16,17,8,14,6,10,18,19,7,5,2,3,4,1/E:(6,7)(12,13)(17,18)/CRV:12.3,13.3,17.1,18.1/rA:42OOO1O1NCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s7;s6;s2s6;s8;s9s11;s10;s13;s8;s14;s14;s3s5s16;s4s5s17;s6;s7;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s17;s17;s1;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.151281 0.000000 8.045485 6.146883 0.000000 6.304374 5.618961 4.533056 0.000000 6.830544 5.409373 2.268056 2.265546 0.000000 2.451562 2.444471 7.425046 6.774597 6.703920 0.000000 1.436276 3.800340 7.912842 6.984624 7.076647 1.545462 0.000000 2.439285 5.020182 9.364960 8.494694 8.614112 2.587392 1.548335 0.000000 3.065390 2.820476 8.605256 7.535973 7.734449 1.538736 2.541122 2.990964 0.000000 2.855966 1.434999 6.128469 5.345305 5.253832 1.547201 2.541180 3.940537 2.524404 0.000000 3.103640 5.173797 10.299275 9.122171 9.428103 2.980404 2.556320 1.540012 2.530692 4.393620 0.000000 3.675347 4.273068 9.909030 8.955590 9.137268 2.531191 2.965752 2.560197 1.531443 3.892030 1.532981 0.000000 3.499354 2.430405 4.903496 4.920367 4.324255 2.567130 3.088790 4.549020 3.906844 1.538635 5.396395 5.095116 0.000000 4.553544 2.912311 3.651146 3.657671 2.834492 3.928888 4.476091 5.992624 5.061620 2.540512 6.769916 6.404713 1.538559 0.000000 3.755030 5.579634 9.542096 9.369534 9.145765 3.220741 2.528339 1.530061 3.817378 4.615842 2.544041 3.201466 4.931015 6.460074 0.000000 5.736350 4.197533 2.411961 4.149562 2.496773 5.079709 5.508936 6.953364 6.354505 3.879151 7.908509 7.594115 2.526367 1.537854 7.168946 0.000000 4.362237 3.747340 4.151923 2.414396 2.498658 4.538284 4.758876 6.300209 5.538024 3.159767 7.055077 6.895819 2.538094 1.537298 7.039536 2.516101 0.000000 6.896802 5.201982 1.212354 3.597004 1.422744 6.411746 6.855527 8.343809 7.579278 5.069498 9.250149 8.907288 3.885473 2.540105 8.645000 1.507665 2.941074 0.000000 5.792290 4.849851 3.602857 1.211413 1.427402 5.989769 6.261828 7.801145 6.906877 4.541130 8.525849 8.317317 3.893060 2.541687 8.534397 2.940246 1.505295 2.534915 0.000000 3.386197 2.777615 7.425236 7.435026 7.043631 1.116388 2.164185 2.862154 2.167709 2.188523 3.360149 2.776724 2.766384 4.209891 2.924685 5.113048 5.112285 6.529810 6.530359 0.000000 1.983752 4.160851 7.308158 6.758573 6.628842 2.204011 1.116057 2.202757 3.515341 2.806877 3.522968 3.976039 2.748761 4.132407 2.701442 4.917471 4.460893 6.298850 5.942374 2.503887 0.000000 2.521926 5.880326 9.836135 8.707742 8.974064 3.507691 2.155853 1.121952 3.924271 4.678329 2.163534 3.494405 5.162504 6.525559 2.161890 7.447541 6.622648 8.789797 8.093195 3.889944 2.553877 0.000000 4.050608 2.452573 8.522788 7.680964 7.762299 2.177447 3.500709 4.011494 1.108468 2.752513 3.496220 2.183208 4.145572 5.137551 4.623503 6.411036 5.775910 7.565336 7.036192 2.498091 4.356080 4.997461 0.000000 2.812367 3.075335 8.788319 7.125996 7.644320 2.183708 2.843571 3.395602 1.107220 2.734305 2.824069 2.178720 4.213920 5.171360 4.527828 6.591838 5.351935 7.694286 6.657695 3.092527 3.864745 4.103605 1.757651 0.000000 2.529313 1.993058 6.391305 4.751766 5.126065 2.205222 2.805964 4.220899 2.798812 1.116872 4.556083 4.208245 2.206751 2.767940 5.187567 4.257819 2.814389 5.245964 4.154164 3.122765 3.181787 4.779211 3.141933 2.544139 0.000000 2.898745 5.433153 10.570688 8.903155 9.474413 3.437478 2.895458 2.173257 2.834982 4.623742 1.107387 2.172561 5.723170 6.966202 3.476348 8.209825 7.021508 9.461632 8.442553 4.084870 3.910734 2.385224 3.835927 2.679486 4.514036 0.000000 4.102626 6.176415 11.279085 10.214288 10.485325 3.974461 3.507927 2.177301 3.487440 5.444484 1.107055 2.172900 6.384580 7.802518 2.701096 8.879118 8.127140 10.256366 9.606914 4.164378 4.351205 2.561254 4.333285 3.833802 5.657762 1.762258 0.000000 4.393829 4.510638 9.972215 9.513791 9.447035 2.817106 3.380747 2.872091 2.176126 4.237961 2.175084 1.107163 5.259633 6.639082 2.945604 7.680441 7.340718 9.054564 8.768056 2.602482 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6.630111 4.215333 7.736970 7.784773 2.752451 2.188669 6.975924 1.110456 2.831837 2.137621 3.346343 5.496475 4.460867 6.820168 6.956055 6.710131 4.451966 7.880236 8.697035 8.018578 8.722576 2.516500 3.034015 3.095121 7.074369 6.423668 8.020343 1.775695 0.000000 4.185308 4.081593 4.647296 2.907022 3.048691 4.633410 4.783574 6.315748 5.531484 3.336100 6.996374 6.901415 2.759317 2.192487 7.191322 2.865044 1.110286 3.429410 2.140392 5.336174 4.610513 6.581663 5.805680 5.209969 2.867976 6.830975 8.077812 7.441713 7.604093 2.558604 3.780220 3.082127 7.277933 7.025707 8.231744 3.885882 2.719295 0.000000 4.645573 2.945322 5.185899 2.611374 3.324303 4.312069 5.008859 6.508133 4.903096 2.821669 6.898396 6.419563 2.884428 2.202489 7.340629 3.497957 1.102082 3.941929 2.119726 4.969999 5.099425 7.024462 4.854890 4.618495 2.298978 6.795786 8.000313 6.913929 6.988549 3.277526 3.884742 2.463180 7.187364 7.369312 8.394983 4.366292 3.866471 1.777227 0.000000 0.990780 4.576324 8.697066 7.232194 7.582409 2.744719 2.030695 2.669553 2.824517 3.327564 2.778882 3.341027 4.080109 5.280176 4.161204 6.293490 5.198509 7.556525 6.655201 3.752030 2.867860 2.787100 3.822369 2.278164 2.924078 2.249737 3.774774 4.247244 3.922200 3.611493 4.685446 5.919750 4.578276 4.579828 4.848757 6.744619 5.991916 4.699561 4.928498 0.000000 4.856808 0.992627 6.437933 6.013866 5.700884 2.669367 4.085058 5.146741 3.303966 2.026809 5.467877 4.512519 2.707201 3.219259 5.300910 4.474951 4.081328 5.491725 5.206540 2.438798 4.255285 6.094827 2.849469 3.934664 2.872599 5.953078 6.369977 4.412862 5.216839 3.728651 2.676336 2.704680 4.647730 5.475048 6.308183 4.466091 5.143572 4.753442 3.750639 5.141963 0.000000 7.970755 6.247889 2.505529 2.496354 1.028116 7.756178 8.220164 9.761864 8.739636 6.265762 10.544063 10.192804 5.353885 3.842725 10.275435 3.410248 3.418874 2.081248 2.081379 8.079019 7.816787 10.141081 8.665872 8.637820 6.172747 10.557117 11.609994 10.489928 10.911932 5.623203 5.874529 3.932427 10.144612 9.921595 11.371956 4.165087 3.878086 3.933953 4.139452 8.547506 6.585925 0.000000 0.7987699 0.1511315 0.1419308 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 230 231 231 231 231 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 12880 NPrTT= 64729 LenC2= 11207 LenP2D= 35852. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.21D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 227 227 227 228 228 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -901.300555584365 -901.226567675311 0.073987909054 -901.661845410519 -0.435277735208 -901.685667701915 -0.023822291396 -901.777392448437 -0.091724746522 -901.802613908216 -0.025221459779 -901.804674791770 -0.002060883555 -901.804719715849 -0.000044924079 -901.804723036232 -0.000003320383 -901.804822867166 -0.000099830934 -901.804821800915 0.000001066251 -901.804823497169 -0.000001696254 -901.804823546506 -0.000000049337 -901.804823557485 -0.000000010979 -901.804823559031 -0.000000001546 -901.804823559129 -0.000000000098 -901.804823559170 -0.000000000041 -901.804823559 17 8.981686723242e+02 -5.148652185502e+03 1.827042543652e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907023. IVT= 188554 IEndB= 188554 NGot= 402653184 MDV= 11402070 LenX= 11402070 LenY= 11345933 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.45997698e+00 -8.27451469e-01 5.36136034e-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 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014514994 0.013919754 -0.020607563 -0.010217016 0.023066536 0.016923525 -0.050973268 -0.040979341 0.032489655 -0.019460949 0.061008836 -0.035702188 0.018613067 -0.004189579 0.001991557 -0.002807788 0.000945130 -0.001715803 0.003023022 -0.013493074 -0.000048619 -0.000647336 -0.007226623 -0.009008902 0.001931212 0.000763510 0.008294705 0.003994652 -0.007607957 -0.009906663 0.005941234 0.002558772 -0.002547831 0.006285754 0.004491916 0.004904160 -0.000438217 0.002744296 -0.006271205 -0.000449397 -0.002376912 0.003761481 0.004193909 -0.003230322 0.001244856 0.008506175 -0.004437142 0.003315061 0.014601039 0.004473400 -0.000700975 0.027818040 0.035318150 -0.027601493 0.001863897 -0.046370402 0.027576976 -0.002382538 0.002211750 -0.000632358 0.007937868 0.000976784 0.005299345 -0.003156289 -0.000647866 0.007336475 0.000012605 -0.000535809 -0.002843721 -0.000139057 0.001948951 -0.002039199 0.004536433 -0.010380279 0.000394090 -0.000350451 0.003095334 -0.000158746 0.000012056 -0.000756854 -0.001407671 -0.000974178 -0.000916405 0.000702326 0.000501132 0.000098657 -0.000151198 -0.003362156 0.001335108 0.000007114 0.001638739 -0.000111658 0.004292003 0.001330055 -0.005384133 -0.007504342 -0.001138708 -0.000810978 0.006175126 -0.004762983 -0.004254837 -0.002618908 0.005708810 -0.001057079 -0.000991415 -0.003994118 0.003010293 -0.002741467 -0.000464632 0.002395339 -0.001160184 -0.002167427 -0.001819140 0.002116130 -0.008079497 -0.003165957 -0.000436355 0.005428494 0.007414331 0.001560978 0.002397361 -0.010804136 0.008471308 0.004205445 -0.001220364 -0.000060064 0.061008836 0.012808649 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -901.820513254237 -901.820532478777 -0.000019224540 -901.820531717939 0.000000760839 -901.820532779167 -0.000001061228 -901.820532787431 -0.000000008264 -901.820532795382 -0.000000007951 -901.820532796032 -0.000000000650 -901.820532796024 0.000000000008 -901.820532796 8 8.974140316052e+02 -5.115863656531e+03 1.811082561382e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907023. IVT= 188554 IEndB= 188554 NGot= 402653184 MDV= 11402070 LenX= 11402070 LenY= 11345933 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V -18.768224 -18.766083 -18.758799 -18.757259 -14.052283 -10.025737 -10.024507 -9.958366 -9.956855 -9.928666 -9.922916 -9.918156 -9.916277 -9.913477 -9.910863 -9.904930 -9.902465 -9.901295 -9.896921 -0.979118 -0.962202 -0.936048 -0.931963 -0.859230 -0.768661 -0.762558 -0.714956 -0.693575 -0.681237 -0.665536 -0.619665 -0.603408 -0.586956 -0.565342 -0.546215 -0.539514 -0.522611 -0.497791 -0.464742 -0.460538 -0.450701 -0.436848 -0.433874 -0.414812 -0.406125 -0.403395 -0.400464 -0.396172 -0.390051 -0.380648 -0.375276 -0.370895 -0.367486 -0.363146 -0.352040 -0.341194 -0.336045 -0.327135 -0.323265 -0.319967 -0.316289 -0.310682 -0.303740 -0.294267 -0.292132 -0.283499 -0.273628 -0.265277 -0.250136 -0.235014 -0.229546 -0.222686 -0.213005 -0.076236 -0.019084 0.022024 0.028788 0.060908 0.068052 0.071855 0.083285 0.086112 0.094100 0.097182 0.104327 0.108842 0.110405 0.116856 0.119498 0.123962 0.127472 0.134588 0.135157 0.141103 0.149098 0.156604 0.161402 0.164652 0.166964 0.174112 0.176117 0.178921 0.187202 0.190528 0.199171 0.202492 0.206947 0.210203 0.214392 0.224626 0.230279 0.232935 0.236392 0.245681 0.255251 0.262491 0.267749 0.276937 0.284257 0.286556 0.293258 0.300389 0.309824 0.320652 0.325754 0.334681 0.337779 0.345124 0.354547 0.361909 0.368366 0.375969 0.387754 0.392878 0.398936 0.411710 0.415180 0.421905 0.430936 0.440132 0.441873 0.455729 0.457143 0.463144 0.473118 0.476452 0.492636 0.495344 0.499080 0.521604 0.523712 0.530981 0.539503 0.564852 0.570105 0.583196 0.588251 0.626815 0.635482 0.670089 0.679255 0.706217 0.720301 0.734021 0.747341 0.749715 0.782672 0.785255 0.791409 0.801340 0.827286 0.848926 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6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13236 0.85944 0.94492 0.91945 1.22523 1.06772 1.14066 0.45847 0.27876 0.42012 1.13237 0.85943 0.94654 0.92206 1.32688 1.14055 0.96248 0.52881 0.38720 0.22965 1.13254 0.85915 0.97705 0.85629 1.19205 1.17610 1.00299 0.32229 0.33912 0.36042 1.13254 0.85915 0.97718 0.85678 1.28532 1.08109 1.00468 0.40070 0.25590 0.36263 1.15925 0.83100 0.83854 0.71215 0.99842 0.98247 1.12498 0.20547 0.04461 0.45473 1.17433 0.81396 0.71965 0.60184 0.86287 0.87728 0.87850 0.01192 0.06445 0.13366 1.17448 0.81396 0.73607 0.62073 0.90803 0.85689 0.76406 0.08486 0.16142 0.05391 1.17433 0.81407 0.71930 0.60680 0.85000 0.85576 0.90769 0.02415 0.01800 0.11758 1.17428 0.81418 0.71997 0.63450 0.85964 0.87489 0.92518 0.05515 0.12465 0.26411 1.17446 0.81392 0.73447 0.61085 0.88517 0.91061 0.73611 0.02121 0.19304 0.03447 1.17431 0.81422 0.72169 0.64127 0.89975 0.87904 0.87334 0.19156 0.11656 0.12971 1.17429 0.81424 0.72071 0.63241 0.87065 0.90756 0.87920 0.10505 0.19692 0.12354 1.17428 0.81411 0.72001 0.66979 0.85991 0.88514 0.92407 0.04710 0.14688 0.28321 1.17431 0.81410 0.71863 0.57792 0.86141 0.84413 0.91343 0.04266 -0.03948 0.11624 1.17425 0.81434 0.72332 0.70226 0.91857 0.88519 0.90210 0.24357 0.18344 0.20154 1.17423 0.81415 0.72442 0.65578 0.85086 0.91283 0.92920 0.06568 0.16528 0.23443 1.17422 0.81417 0.72512 0.65468 0.85889 0.92340 0.91628 0.10409 0.16688 0.20714 1.17461 0.81402 0.79656 0.26186 0.92009 0.82441 0.71319 0.13764 0.06218 0.15906 1.17461 0.81401 0.79695 0.26582 0.91087 0.83249 0.71232 0.16239 0.04258 0.15621 0.51400 0.27380 0.52307 0.23678 0.51450 0.25792 0.51215 0.24108 0.51353 0.30280 0.51948 0.22405 0.51496 0.29284 0.51404 0.27260 0.51461 0.28088 0.51443 0.27412 0.51166 0.23779 0.51306 0.27525 0.51335 0.23488 0.51283 0.27108 0.51061 0.27039 0.51046 0.26606 0.50842 0.23772 0.50538 0.25029 0.50499 0.24704 0.50827 0.20125 0.48940 0.18371 0.49043 0.18883 0.48256 0.16658 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 O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.447133 -0.435974 -0.218004 -0.215955 -0.351629 -0.138467 -0.174406 -0.087689 -0.446546 -0.114302 -0.441452 -0.424558 -0.524484 -0.023350 -0.748577 -0.526857 -0.544857 0.136388 0.131749 0.212205 0.240151 0.227578 0.246777 0.183670 0.256473 0.192206 0.213360 0.204507 0.211453 0.250550 0.211687 0.251773 0.216083 0.219001 0.223477 0.253863 0.244334 0.247968 0.290484 0.326896 0.320744 0.350858 0.00000 2.62049716e+00 -7.25583482e-01 3.52143805e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.6606 -1.8442 0.8951 6.9690 -129.2707 -128.9611 -115.8210 -0.0694 1.4099 -2.1007 -4.5865 -4.2768 8.8633 -0.0694 1.4099 -2.1007 129.3867 7.9352 23.9399 71.0336 38.5587 -7.5112 -16.9838 1.9606 -6.5833 -21.7919 -8492.3424 -1319.5904 -617.7110 -182.6558 -2.5930 97.5462 -13.5747 41.8478 -52.3366 -1928.6731 -1462.8103 -313.4008 64.0980 -25.7674 39.6826 0 -901.8205328 7.269E-9 1.102E-5 -3.4099262,-3.1796852,6.5896114,-0.0516054,1.048254,-1.561815 C01 [X(C14H23N1O4)] 2.6204972 -0.7255835 0.3521438 @ 0.000019440 -0.000016470 -0.000003651 0.000005172 0.000006320 0.000024673 0.000027068 0.000022179 0.000005390 0.000021833 -0.000019289 -0.000014219 -0.000030626 0.000014954 -0.000000457 0.000002724 -0.000012521 -0.000004840 0.000003865 0.000013151 0.000019997 -0.000000085 -0.000001960 0.000005044 -0.000000780 0.000014943 -0.000009172 -0.000006706 -0.000011291 -0.000042108 -0.000007338 -0.000008517 0.000006101 -0.000002445 0.000007981 0.000001463 0.000000798 0.000016807 0.000017394 0.000024032 0.000014061 -0.000006854 -0.000002328 -0.000000092 0.000006266 -0.000026812 -0.000009653 -0.000009951 -0.000003039 -0.000006992 -0.000008474 -0.000004682 -0.000043795 -0.000011811 -0.000014093 0.000008776 -0.000006606 -0.000002650 0.000007470 0.000007444 -0.000012053 0.000002556 0.000003062 0.000002864 -0.000005363 0.000004714 -0.000004953 0.000001953 -0.000004031 0.000001880 -0.000002765 -0.000002674 -0.000005072 0.000008150 -0.000003797 0.000004239 -0.000007991 0.000001438 0.000002652 0.000000765 0.000003388 0.000001802 0.000007404 -0.000000579 -0.000001973 0.000002572 0.000000219 0.000004906 -0.000002614 -0.000000256 -0.000006009 -0.000007868 0.000003158 0.000003092 0.000005783 -0.000001489 0.000003689 0.000002622 0.000005922 0.000003500 0.000001511 0.000012208 -0.000000427 -0.000002995 0.000013121 -0.000000053 -0.000001580 -0.000000129 0.000006577 -0.000003796 0.000004230 0.000004239 -0.000005697 0.000002669 0.000001094 0.000004307 -0.000005480 -0.000014928 -0.000009599 0.000001449 -0.000007716 0.000017400 -0.000005713 0.000009301 -0.000000818 -0.000007055 246.15409999999986 AuxInfo=1/0/N:15,12,11,9,13,16,17,8,14,6,10,18,19,7,5,2,3,4,1/E:(6,7)(12,13)(17,18)/CRV:12.3,13.3,17.1,18.1/rA:42OOO1O1NCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s7;s6;s2s6;s8;s9s11;s10;s13;s8;s14;s14;s3s5s16;s4s5s17;s6;s7;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s17;s17;s1;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000278293 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C14H23NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.15409999999986 0 1 AuxInfo=1/0/N:15,12,11,9,13,16,17,8,14,6,10,18,19,7,5,2,3,4,1/E:(6,7)(12,13)(17,18)/CRV:12.3,13.3,17.1,18.1/rA:42OOO1O1NCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s7;s6;s2s6;s8;s9s11;s10;s13;s8;s14;s14;s3s5s16;s4s5s17;s6;s7;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s17;s17;s1;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20489.inp" -scrdir="/scratch/" chk=000278293-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000278293 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000520 0.000095 0.103064 0.026407 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.692149e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1505.5465065003 236 548 236 73 73 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 42 42 42 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 0 246.15409999999986 AuxInfo=1/0/N:15,12,11,9,13,16,17,8,14,6,10,18,19,7,5,2,3,4,1/E:(6,7)(12,13)(17,18)/CRV:12.3,13.3,17.1,18.1/rA:42OOO1O1NCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s7;s6;s2s6;s8;s9s11;s10;s13;s8;s14;s14;s3s5s16;s4s5s17;s6;s7;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s17;s17;s1;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.372251 0.000000 7.919474 6.421024 0.000000 6.901873 5.348993 4.629993 0.000000 6.983884 5.355354 2.318088 2.315090 0.000000 2.501957 2.488350 7.541340 6.879064 6.752006 0.000000 1.483819 3.883654 7.840922 7.428018 7.196928 1.555149 0.000000 2.508359 5.077746 9.268018 8.962762 8.736531 2.590194 1.553991 0.000000 3.117752 2.977403 8.825891 7.507755 7.777245 1.552232 2.557151 3.003417 0.000000 2.963518 1.484967 6.281371 5.366510 5.279654 1.552543 2.589308 3.977281 2.555510 0.000000 3.144742 5.303743 10.324039 9.440144 9.535549 3.001038 2.564715 1.555032 2.548127 4.445665 0.000000 3.736465 4.392367 10.100595 9.024189 9.210208 2.566899 2.995714 2.579938 1.545231 3.937813 1.547777 0.000000 3.381003 2.494817 4.966953 5.003136 4.330581 2.598744 3.030962 4.510954 3.954665 1.544085 5.392095 5.163246 0.000000 4.641515 2.934535 3.717437 3.732492 2.832624 3.984840 4.533725 6.041692 5.150603 2.595571 6.849280 6.502872 1.547832 0.000000 3.851411 5.517770 9.450266 9.779855 9.250725 3.224260 2.564570 1.548823 3.820093 4.623647 2.575841 3.217443 4.951319 6.486458 0.000000 5.506777 4.381382 2.462368 4.205488 2.482620 5.132278 5.383930 6.831854 6.463418 3.943394 7.866990 7.698777 2.538531 1.546927 7.115414 0.000000 4.720445 3.451236 4.225075 2.459877 2.495429 4.574746 5.056399 6.606043 5.451626 3.091022 7.228074 6.906860 2.566020 1.546632 7.346946 2.530806 0.000000 6.826615 5.351326 1.259545 3.650935 1.412299 6.489765 6.830197 8.310299 7.714777 5.159370 9.282945 9.038681 3.916820 2.567131 8.628665 1.522565 2.966611 0.000000 6.191276 4.645887 3.655960 1.259039 1.415234 6.064977 6.568896 8.121014 6.898028 4.549096 8.746459 8.382366 3.936423 2.572219 8.822771 2.948457 1.523456 2.540450 0.000000 3.427732 2.686955 7.589607 7.473845 7.081513 1.114114 2.156596 2.824954 2.174008 2.165315 3.359303 2.801446 2.884121 4.255193 2.877307 5.265171 5.144110 6.650779 6.569092 0.000000 2.034378 4.177904 7.159810 7.342749 6.792919 2.196859 1.104120 2.173058 3.516070 2.845692 3.507482 3.983538 2.689069 4.185962 2.700479 4.751283 4.910268 6.246922 6.360483 2.473124 0.000000 2.585578 5.961045 9.619025 9.356952 9.124522 3.501108 2.142064 1.109126 3.941872 4.721844 2.175441 3.512352 5.067452 6.563572 2.159107 7.213005 7.034590 8.684104 8.524591 3.834853 2.503058 0.000000 4.092611 2.571131 8.856521 7.412301 7.749965 2.180941 3.509946 4.016588 1.104588 2.747553 3.516703 2.200874 4.230864 5.214511 4.611340 6.617912 5.523610 7.758277 6.865909 2.509571 4.349808 5.006095 0.000000 2.830875 3.350178 8.980447 7.150954 7.702213 2.186515 2.841032 3.405624 1.112299 2.789317 2.828454 2.182526 4.202611 5.272108 4.536481 6.629865 5.257921 7.802618 6.677940 3.094131 3.857515 4.127921 1.767873 0.000000 2.744232 2.041630 6.568422 4.879858 5.224399 2.172151 2.925618 4.322377 2.711043 1.103627 4.603554 4.173685 2.178040 2.889005 5.258420 4.295118 2.792722 5.360897 4.251837 3.069154 3.344130 4.934775 2.960699 2.483116 0.000000 2.895797 5.610490 10.543577 9.258231 9.569620 3.434351 2.878175 2.195169 2.836344 4.666899 1.111884 2.177484 5.654510 7.029605 3.519499 8.086578 7.176300 9.444961 8.670875 4.067319 3.880275 2.429862 3.842012 2.663251 4.560367 0.000000 4.134381 6.292815 11.294742 10.545260 10.596213 4.004030 3.517441 2.186574 3.513097 5.497547 1.107046 2.196943 6.395622 7.881653 2.741811 8.845544 8.317388 10.289160 9.837974 4.178095 4.333928 2.554774 4.368640 3.842083 5.703994 1.769142 0.000000 4.465234 4.536549 10.199193 9.521448 9.505605 2.854483 3.417236 2.883216 2.181941 4.264178 2.189885 1.108455 5.374628 6.727081 2.946132 7.852208 7.342589 9.214594 8.797972 2.635319 4.220524 3.907743 2.517311 3.096362 4.740392 3.095674 2.512843 0.000000 4.510793 5.025041 10.991540 9.561421 9.956111 3.523644 3.998160 3.532707 2.187087 4.737915 2.187757 1.106667 6.080815 7.333013 4.203930 8.611369 7.596910 9.893963 9.033581 3.814795 5.032086 4.336252 2.542462 2.497928 4.816020 2.478746 2.541211 1.773724 0.000000 2.767865 3.427510 5.206526 5.237337 4.602589 2.875556 2.719117 4.214263 4.244777 2.162149 5.240690 5.324619 1.107581 2.175898 4.816183 2.766950 2.818955 4.173865 4.194637 3.341397 2.212636 4.543149 4.758870 4.336586 2.462188 5.383808 6.232165 5.657360 6.263256 0.000000 3.936345 2.867133 5.038481 5.879234 4.878187 2.774246 3.192436 4.472089 4.250727 2.181848 5.492878 5.259279 1.111873 2.179354 4.553424 2.736281 3.517373 4.183836 4.740884 2.622001 2.645895 5.087057 4.495601 4.743529 3.090941 5.952018 6.393769 5.249212 6.256552 1.784691 0.000000 5.371760 2.577898 3.866077 3.903203 3.037289 4.227915 5.083776 6.523155 5.261412 2.827593 7.211383 6.640067 2.168527 1.108222 6.841167 2.174592 2.156887 2.844425 2.858696 4.328584 4.830812 7.181794 5.097679 5.497217 3.257876 7.477874 8.224252 6.752490 7.418438 3.081526 2.508971 0.000000 4.317773 5.002244 9.331669 9.671551 9.132016 2.984190 2.893458 2.220820 3.498128 4.378396 2.861365 2.936735 4.835171 6.315146 1.105152 7.040287 7.266925 8.519225 8.717191 2.330310 3.102955 3.104268 4.068914 4.414293 5.142334 3.916815 3.079327 2.344933 3.922496 4.950416 4.340818 6.493002 0.000000 4.045812 5.747555 8.876941 9.669401 8.907721 3.602295 2.789283 2.202812 4.539069 4.772405 3.539532 4.196019 4.744213 6.234287 1.106306 6.633249 7.210728 8.152932 8.629424 3.192787 2.463766 2.509989 5.309642 5.225076 5.479401 4.365483 3.772302 3.931613 5.231224 4.521619 4.211871 6.657485 1.785931 0.000000 4.659191 6.535954 10.514633 10.849188 10.346760 4.224659 3.522625 2.193210 4.577622 5.678647 2.830258 3.649953 6.052164 7.589613 1.105291 8.196299 8.424510 9.713416 9.908353 3.889837 3.710252 2.488893 5.364282 5.254461 6.260338 3.764923 2.543335 3.317180 4.464731 5.876797 5.649137 7.942024 1.781617 1.784802 0.000000 5.913433 4.613423 2.606293 5.207032 3.341308 5.260100 5.527371 6.856906 6.675647 4.263822 7.977893 7.794791 2.821463 2.210218 6.896092 1.103656 3.506442 2.127413 3.956140 5.162541 4.788069 7.282469 6.807508 7.011407 4.848392 8.338176 8.886562 7.797161 8.763058 3.163217 2.559900 2.519784 6.754898 6.321797 7.954522 0.000000 5.139574 4.968650 2.940361 4.544986 2.990564 5.255228 5.186040 6.604863 6.630110 4.215333 7.736970 7.784773 2.752451 2.188669 6.975924 1.110456 2.831837 2.137621 3.346342 5.496475 4.460866 6.820167 6.956055 6.710131 4.451966 7.880235 8.697034 8.018578 8.722576 2.516499 3.034015 3.095122 7.074369 6.423668 8.020343 1.775695 0.000000 4.185308 4.081593 4.647296 2.907023 3.048691 4.633410 4.783575 6.315747 5.531484 3.336100 6.996373 6.901414 2.759316 2.192486 7.191321 2.865044 1.110286 3.429410 2.140392 5.336174 4.610513 6.581662 5.805680 5.209968 2.867975 6.830974 8.077812 7.441713 7.604092 2.558603 3.780219 3.082126 7.277933 7.025706 8.231743 3.885882 2.719294 0.000000 4.645572 2.945322 5.185899 2.611374 3.324303 4.312069 5.008860 6.508132 4.903096 2.821669 6.898396 6.419562 2.884428 2.202489 7.340629 3.497957 1.102082 3.941929 2.119726 4.969999 5.099425 7.024461 4.854890 4.618495 2.298978 6.795786 8.000312 6.913929 6.988548 3.277526 3.884742 2.463179 7.187364 7.369311 8.394983 4.366291 3.866471 1.777227 0.000000 0.990780 4.576325 8.697066 7.232194 7.582409 2.744719 2.030695 2.669552 2.824518 3.327564 2.778883 3.341027 4.080109 5.280176 4.161204 6.293489 5.198509 7.556524 6.655201 3.752029 2.867860 2.787100 3.822370 2.278165 2.924079 2.249738 3.774774 4.247245 3.922200 3.611493 4.685446 5.919750 4.578276 4.579828 4.848757 6.744618 5.991916 4.699561 4.928498 0.000000 4.856807 0.992627 6.437934 6.013866 5.700884 2.669367 4.085057 5.146740 3.303965 2.026809 5.467877 4.512519 2.707201 3.219260 5.300909 4.474951 4.081328 5.491725 5.206540 2.438798 4.255285 6.094826 2.849468 3.934663 2.872599 5.953078 6.369977 4.412862 5.216838 3.728650 2.676336 2.704680 4.647730 5.475047 6.308182 4.466091 5.143572 4.753442 3.750639 5.141963 0.000000 7.970755 6.247889 2.505529 2.496355 1.028115 7.756179 8.220164 9.761863 8.739636 6.265762 10.544064 10.192804 5.353885 3.842724 10.275435 3.410248 3.418874 2.081248 2.081379 8.079020 7.816787 10.141081 8.665873 8.637820 6.172747 10.557117 11.609994 10.489928 10.911933 5.623203 5.874529 3.932426 10.144612 9.921595 11.371956 4.165086 3.878086 3.933953 4.139453 8.547506 6.585926 0.000000 C14H23NO4 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 0 246.15409999999986 AuxInfo=1/0/N:15,12,11,9,13,16,17,8,14,6,10,18,19,7,5,2,3,4,1/E:(6,7)(12,13)(17,18)/CRV:12.3,13.3,17.1,18.1/rA:42OOO1O1NCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s7;s6;s2s6;s8;s9s11;s10;s13;s8;s14;s14;s3s5s16;s4s5s17;s6;s7;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s17;s17;s1;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7987698 0.1511315 0.1419308 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= 12880 NPrTT= 64729 LenC2= 11207 LenP2D= 35852. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.21D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 228 228 229 229 230 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -901.322389830698 -901.164690420323 0.157699410374 -901.653728183462 -0.489037763139 -901.746419988229 -0.092691804767 -901.777340996345 -0.030921008115 -901.818407949874 -0.041066953530 -901.820401911861 -0.001993961986 -901.820454289646 -0.000052377785 -901.820462550956 -0.000008261310 -901.820452815165 0.000009735791 -901.820451448732 0.000001366433 -901.820453384757 -0.000001936025 -901.820453396037 -0.000000011280 -901.820453417219 -0.000000021182 -901.820453417920 -0.000000000701 -901.820453418116 -0.000000000196 -901.820453418134 -0.000000000018 -901.820453418 17 8.974142594869e+02 -5.115863756174e+03 1.811082536769e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907419. IVT= 188950 IEndB= 188950 NGot= 402653184 MDV= 11401674 LenX= 11401674 LenY= 11345537 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= 27966 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397730759. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.19D-14 1.00D-09 XBig12= 2.42D+02 1.04D+01. AX will form 68 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 9.92D+01 2.41D+00. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 126 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 1.79D-01 4.44D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 126 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 1.00D-04 1.01D-03. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 80 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 1.21D-08 1.33D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 4 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 1.49D-12 1.09D-07. 2 vectors produced by pass 6 Test12= 1.19D-14 1.00D-09 XBig12= 4.97D-16 1.72D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 593 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 194.808 -2.845 168.111 1.199 -9.013 130.483 262.795 -10.190 322.246 5.288 -32.040 237.311 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3392.700S 2018-03-25T15:36:26.000+02:00 -18.76823 -18.76608 -18.75880 -18.75726 -14.05229 -10.02574 -10.02451 -9.95837 -9.95684 -9.92866 -9.92291 -9.91815 -9.91627 -9.91348 -9.91087 -9.90493 -9.90246 -9.90129 -9.89692 -0.97912 -0.96220 -0.93605 -0.93196 -0.85923 -0.76866 -0.76256 -0.71496 -0.69357 -0.68124 -0.66554 -0.61967 -0.60341 -0.58696 -0.56534 -0.54622 -0.53951 -0.52261 -0.49779 -0.46474 -0.46054 -0.45070 -0.43685 -0.43387 -0.41481 -0.40612 -0.40340 -0.40046 -0.39617 -0.39005 -0.38065 -0.37528 -0.37089 -0.36749 -0.36314 -0.35204 -0.34119 -0.33605 -0.32714 -0.32326 -0.31997 -0.31629 -0.31068 -0.30374 -0.29427 -0.29213 -0.28350 -0.27363 -0.26528 -0.25014 -0.23501 -0.22955 -0.22268 -0.21301 -0.07624 -0.01908 0.02202 0.02878 0.06091 0.06805 0.07185 0.08329 0.08611 0.09410 0.09719 0.10432 0.10884 0.11041 0.11685 0.11950 0.12396 0.12747 0.13459 0.13516 0.14110 0.14910 0.15660 0.16140 0.16465 0.16696 0.17412 0.17612 0.17892 0.18720 0.19053 0.19917 0.20249 0.20695 0.21020 0.21438 0.22462 0.23028 0.23293 0.23639 0.24568 0.25525 0.26248 0.26775 0.27696 0.28425 0.28656 0.29325 0.30038 0.30982 0.32065 0.32575 0.33467 0.33777 0.34511 0.35453 0.36191 0.36837 0.37596 0.38775 0.39288 0.39893 0.41171 0.41518 0.42189 0.43093 0.44012 0.44186 0.45573 0.45713 0.46314 0.47310 0.47645 0.49263 0.49534 0.49908 0.52160 0.52371 0.53097 0.53950 0.56484 0.57011 0.58319 0.58825 0.62682 0.63548 0.67009 0.67928 0.70623 0.72030 0.73402 0.74734 0.74973 0.78266 0.78524 0.79140 0.80135 0.82728 0.84894 0.86526 0.86966 0.87622 0.88463 0.89031 0.89959 0.92404 0.92816 0.95056 0.96031 0.98178 0.98885 0.99833 1.02227 1.03169 1.04440 1.04959 1.05906 1.07570 1.07855 1.08844 1.09318 1.12684 1.13844 1.15502 1.15980 1.17051 1.18981 1.20055 1.20918 1.22431 1.24386 1.26654 1.30733 1.32101 1.33582 1.35452 1.37722 1.44880 1.47308 1.59553 1.65574 1.68764 1.73548 1.75445 22.37582 22.44158 22.46178 22.54209 22.57099 22.58478 22.62638 22.63858 22.64077 22.65718 22.66772 22.67398 22.69497 22.70744 31.44846 41.51386 41.52790 41.53738 41.54144 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 O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.447187 -0.435917 -0.217994 -0.215949 -0.351683 -0.138555 -0.173891 -0.087757 -0.446663 -0.114637 -0.441872 -0.424164 -0.524380 -0.023450 -0.748472 -0.526735 -0.544785 0.136403 0.131753 0.212297 0.240016 0.227587 0.246789 0.183665 0.256501 0.192259 0.213420 0.204431 0.211397 0.250543 0.211669 0.251812 0.216064 0.218976 0.223468 0.253824 0.244289 0.247951 0.290474 0.326878 0.320759 0.350866 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O N C C C C C C C C C C C C C C -0.120309 -0.115159 -0.217994 -0.215949 -0.000817 0.073742 0.066125 0.139830 -0.016209 0.141863 -0.036193 -0.008335 -0.062169 0.228363 -0.089965 -0.028621 -0.006359 0.136403 0.131753 0.00000 2.62849287e+00 6.48065484e-01 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