Gaussian 09 GINC-KIMIK2075 CBGUSER 000228595 EM64L-G09RevD.01 14-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 344.19439999999975 0 1 AuxInfo=1/0/N:20,21,22,24,25,13,14,16,17,12,15,19,23,11,26,18,9,7,8,10,3,5,6,2,4,1/E:(6,7)(8,9)(22,23)/CRV:2.3,3.3,4.3,5.3,12.3,13.3,15.3,16.3,17.2,21.1,22.1,23.1/rA:46OOO1OO1O1NNN2NCCCCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s5s6;s1;s7s11;s7;s7;s8s11;s2s13;s2s14;s1s3s8;s9;s19;s19;s21;s4s22;s23;s24;s4s10s25;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s20;s20;s20;s21;s22;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13855.inp" -scrdir="/scratch/" chk=000228595.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 000228595 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 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 2 2 2 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 2 3 4 4 5 6 7 7 7 8 8 8 9 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 19 19 20 20 20 21 21 22 22 23 24 24 25 25 11 18 16 17 18 23 26 10 10 12 13 14 9 15 18 19 26 12 15 27 28 29 16 30 31 17 32 33 34 35 36 37 38 39 20 21 40 41 42 22 43 23 44 24 25 45 26 46 1.4736 1.385 1.4413 1.4416 1.2008 1.4009 1.4053 1.2208 1.2159 1.4951 1.5003 1.5008 1.3867 1.5053 1.4469 1.3078 1.4531 1.5369 1.5415 1.1088 1.1123 1.113 1.5379 1.1116 1.1108 1.5373 1.1102 1.112 1.1123 1.1104 1.1044 1.1043 1.1042 1.1044 1.49 1.4847 1.1026 1.0969 1.109 1.3419 1.0978 1.4465 1.0993 1.386 1.4277 1.0753 1.3807 1.0792 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 16 23 12 12 13 9 9 15 8 5 5 6 1 1 1 12 12 15 7 7 7 11 11 28 7 7 7 16 16 30 7 7 7 17 17 32 8 8 8 11 11 34 2 2 2 13 13 36 2 2 2 14 14 38 1 1 3 9 9 20 19 19 19 40 40 41 19 19 22 21 21 23 4 4 22 23 23 25 24 24 26 4 4 10 1 2 4 7 7 7 8 8 8 9 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 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 18 17 26 13 14 14 15 18 18 19 6 26 26 12 15 27 15 27 27 11 28 29 28 29 29 16 30 31 30 31 31 17 32 33 32 33 33 11 34 35 34 35 35 13 36 37 36 37 37 14 38 39 38 39 39 3 8 8 20 21 21 40 41 42 41 42 42 22 43 43 23 44 44 22 24 24 25 45 45 26 46 46 10 25 25 111.5786 112.3224 104.7474 111.2763 111.1547 109.9409 111.5716 122.234 108.7478 121.8736 125.9551 116.1639 117.8809 105.5056 105.2899 104.2446 114.5185 112.7703 113.3076 106.8725 111.4306 114.4131 109.5742 109.2584 105.2531 108.4164 112.9054 108.5743 109.702 109.7679 107.4419 108.4611 108.6679 112.8732 109.921 109.6629 107.2284 103.8898 108.3894 112.9733 112.3774 112.5082 106.7445 110.5654 102.4287 109.0656 112.1578 111.8005 110.4063 110.4483 109.08 102.4227 111.8585 112.2025 110.404 121.2927 108.9749 129.5738 128.8956 115.2743 115.8169 111.5532 113.5924 111.2523 107.3485 105.2965 107.3415 123.4209 114.5267 122.0484 123.5672 121.7013 114.7293 116.0571 110.5298 133.4131 107.222 127.0929 125.6849 106.1691 126.8329 126.9979 114.8344 111.3316 133.8339 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 11 11 17 17 17 16 16 16 26 26 23 23 13 13 13 14 14 14 12 12 12 14 14 14 12 12 12 13 13 13 15 18 9 9 9 18 18 18 9 9 15 15 8 8 5 5 6 6 1 1 1 15 15 15 27 27 27 1 1 1 12 12 12 27 27 27 7 7 7 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 9 9 9 21 21 21 9 9 20 20 19 19 43 43 21 21 44 44 4 4 22 22 23 23 45 45 24 24 46 46 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 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 19 19 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 11 11 11 18 18 16 16 16 17 17 17 23 23 26 26 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 9 9 15 15 15 15 15 15 18 18 18 18 19 19 26 26 26 26 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 12 15 27 3 8 13 36 37 14 38 39 22 24 10 25 11 28 29 11 28 29 16 30 31 16 30 31 17 32 33 17 32 33 19 19 11 34 35 11 34 35 1 3 1 3 20 21 4 25 4 25 7 28 29 7 28 29 7 28 29 8 34 35 8 34 35 8 34 35 2 36 37 2 36 37 2 36 37 2 38 39 2 38 39 2 38 39 40 41 42 40 41 42 22 43 22 43 23 44 23 44 4 24 4 24 25 45 25 45 26 46 26 46 4 10 4 10 -117.2971 4.1901 123.7018 179.64 3.8025 -58.7391 -178.421 64.5828 58.7737 -64.5535 178.4498 -179.9373 -0.0313 179.8974 -0.0268 -144.2298 -24.5501 94.6942 92.8732 -147.4471 -28.2028 177.3488 -60.8865 58.1431 -59.0601 62.7046 -178.2658 -177.1513 -57.6826 61.1231 59.1867 178.6553 -62.5389 167.831 -61.0309 150.263 -90.0351 28.0445 12.5423 132.2442 -109.6762 -142.8319 41.7837 -10.5308 174.0848 3.8877 -177.5048 179.7929 -0.3051 -0.2616 179.6404 -173.6921 65.439 -49.3957 71.01 -49.8589 -164.6937 -60.5264 178.6047 63.7699 -9.9805 -126.9329 112.5455 105.4428 -11.5096 -132.0312 -123.2799 119.7676 -0.754 57.8886 171.5287 -63.8352 -65.8196 47.8206 172.4567 176.3403 -70.0195 54.6166 -58.0292 63.6707 -171.617 -176.7088 -55.009 69.7033 65.6433 -172.6569 -47.9446 -44.8619 -166.3515 72.3939 136.537 15.0474 -106.2072 41.3629 -139.3579 -139.8411 39.4381 179.023 -1.5532 -0.2034 179.2204 -4.2831 175.8382 176.2567 -3.6221 0.0751 179.9221 179.9588 -0.1942 -0.0882 179.9185 -179.9379 0.0688 0.0717 -179.8328 -179.935 0.1604 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 260 276 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 46 46 46 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= 19306 NPrTT= 99396 LenC2= 13884 LenP2D= 42507. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 1.80D-03 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 260 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00258 0.00307 0.00383 0.00442 0.00570 0.00647 0.00743 0.00990 0.01066 0.01173 0.01360 0.01433 0.01468 0.01649 0.01788 0.01859 0.01926 0.01935 0.01968 0.02124 0.02148 0.02184 0.02860 0.03095 0.03297 0.03807 0.03921 0.04226 0.04325 0.04853 0.04912 0.05025 0.05277 0.05444 0.05495 0.05680 0.05704 0.06056 0.06208 0.06254 0.07243 0.07372 0.07744 0.08029 0.08470 0.08782 0.08833 0.08851 0.08962 0.09102 0.10077 0.10791 0.11610 0.11657 0.12559 0.13268 0.15042 0.15518 0.15706 0.15809 0.15923 0.16000 0.16002 0.16010 0.16120 0.16222 0.18135 0.19160 0.21342 0.21502 0.21884 0.22056 0.22547 0.22885 0.23352 0.24144 0.24496 0.24839 0.24991 0.25006 0.25648 0.26213 0.27488 0.27521 0.28219 0.28751 0.28980 0.29900 0.31034 0.31325 0.32273 0.32347 0.32355 0.32399 0.32437 0.32515 0.32552 0.32569 0.32630 0.32698 0.32749 0.33179 0.33200 0.33205 0.33218 0.33234 0.33505 0.33756 0.33813 0.33938 0.34038 0.35513 0.36103 0.36558 0.36586 0.37117 0.38289 0.38306 0.38857 0.39370 0.41537 0.43818 0.44107 0.46250 0.46425 0.48664 0.57329 0.62775 0.78440 0.93474 0.96237 1.04486 RFO step: Lambda=-2.87328133D-07. 1 2 3 0.00255038 0.00000245 0.00000000 0.00000085 0.00000037 0.00000037 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 2.83993 2.67855 2.78250 2.77928 2.34813 2.67929 2.64224 2.45983 2.44550 2.79683 2.81328 2.81438 2.64833 2.79777 2.68196 2.52526 2.70576 2.91494 2.92149 2.08015 2.09092 2.10686 2.90600 2.11227 2.09056 2.90551 2.08975 2.11280 2.07984 2.08986 2.08290 2.10051 2.10061 2.08304 2.85856 2.77258 2.08897 2.08446 2.08670 2.60334 2.07171 2.71086 2.07014 2.66082 2.69936 2.05621 2.63365 2.05337 1.90583 1.91414 1.84839 1.97948 1.97225 1.92190 2.02594 2.19745 1.94102 2.07350 2.18439 2.02402 2.07477 1.89870 1.81734 1.84878 1.98356 1.94248 1.96243 1.92705 1.90019 1.97227 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-3.13857 0.00127 -0.00118 3.14027 -3.14108 0.00036 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000120 0.000022 0.009333 0.002549 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.401079e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 2 3 4 4 5 6 7 7 7 8 8 8 9 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 19 19 20 20 20 21 21 22 22 23 24 24 25 25 11 18 16 17 18 23 26 10 10 12 13 14 9 15 18 19 26 12 15 27 28 29 16 30 31 17 32 33 34 35 36 37 38 39 20 21 40 41 42 22 43 23 44 24 25 45 26 46 1.5028 1.4174 1.4724 1.4707 1.2426 1.4178 1.3982 1.3017 1.2941 1.48 1.4887 1.4893 1.4014 1.4805 1.4192 1.3363 1.4318 1.5425 1.546 1.1008 1.1065 1.1149 1.5378 1.1178 1.1063 1.5375 1.1058 1.118 1.1006 1.1059 1.1022 1.1115 1.1116 1.1023 1.5127 1.4672 1.1054 1.103 1.1042 1.3776 1.0963 1.4345 1.0955 1.408 1.4284 1.0881 1.3937 1.0866 -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 = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 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 11 16 23 12 12 13 9 9 15 8 5 5 6 1 1 1 12 12 15 7 7 7 11 11 28 7 7 7 16 16 30 7 7 7 17 17 32 8 8 8 11 11 34 2 2 2 13 13 36 2 2 2 14 14 38 1 1 3 9 9 20 19 19 19 40 40 41 19 19 22 21 21 23 4 4 22 23 23 25 24 24 26 4 4 10 1 2 4 7 7 7 8 8 8 9 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 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 18 17 26 13 14 14 15 18 18 19 6 26 26 12 15 27 15 27 27 11 28 29 28 29 29 16 30 31 30 31 31 17 32 33 32 33 33 11 34 35 34 35 35 13 36 37 36 37 37 14 38 39 38 39 39 3 8 8 20 21 21 40 41 42 41 42 42 22 43 43 23 44 44 22 24 24 25 45 45 26 46 46 10 25 25 109.1962 109.6722 105.9048 113.4156 113.0015 110.1165 116.078 125.9047 111.2121 118.8027 125.1565 115.9678 118.8756 108.7877 104.1261 105.9273 113.6497 111.2959 112.4392 110.412 108.8727 113.0027 108.5665 108.6261 107.2261 109.7024 111.5554 109.0013 109.0394 109.409 108.0962 109.948 109.8052 110.9319 109.1121 109.2078 107.7883 101.5069 111.7103 109.9956 111.0897 113.16 109.2313 111.1657 105.5489 109.7135 111.1335 109.525 109.6837 111.0845 109.8242 105.536 109.5925 111.0701 109.6616 123.6465 107.6311 128.6695 126.1858 115.7027 118.0113 110.7411 110.1727 111.1718 109.1691 106.5813 108.9115 124.2766 116.5922 119.1233 124.6582 118.9689 116.3729 118.7711 108.8482 132.3807 107.863 125.2844 126.8523 106.1332 128.3877 125.4791 118.0881 111.2507 130.6611 -DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 18 11 11 17 17 17 16 16 16 26 26 23 23 13 13 13 14 14 14 12 12 12 14 14 14 12 12 12 13 13 13 15 18 9 9 9 18 18 18 9 9 15 15 8 8 5 5 6 6 1 1 1 15 15 15 27 27 27 1 1 1 12 12 12 27 27 27 7 7 7 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 9 9 9 21 21 21 9 9 20 20 19 19 43 43 21 21 44 44 4 4 22 22 23 23 45 45 24 24 46 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 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 19 19 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 11 11 11 18 18 16 16 16 17 17 17 23 23 26 26 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 9 9 15 15 15 15 15 15 18 18 18 18 19 19 26 26 26 26 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 12 15 27 3 8 13 36 37 14 38 39 22 24 10 25 11 28 29 11 28 29 16 30 31 16 30 31 17 32 33 17 32 33 19 19 11 34 35 11 34 35 1 3 1 3 20 21 4 25 4 25 7 28 29 7 28 29 7 28 29 8 34 35 8 34 35 8 34 35 2 36 37 2 36 37 2 36 37 2 38 39 2 38 39 2 38 39 40 41 42 40 41 42 22 43 22 43 23 44 23 44 4 24 4 24 25 45 25 45 26 46 26 46 4 10 4 -103.513 17.9903 136.75 178.638 -3.8051 -58.2972 -178.8972 62.9978 58.0714 -63.3295 178.5425 179.88 -0.0856 -179.9 0.0774 -152.3685 -33.2739 85.7469 81.4032 -159.5022 -40.4814 174.7364 -64.3318 54.9592 -57.5216 63.4103 -177.2987 -174.5365 -54.4757 64.5629 57.493 177.5538 -63.4076 157.0519 -54.5546 176.338 -65.2179 56.259 23.4257 141.8698 -96.6533 -162.7835 14.6115 -13.1108 164.2842 -8.1665 175.5664 -179.6639 0.3638 0.2815 -179.6907 -174.4635 66.2562 -50.0315 70.0432 -49.2371 -165.5247 -58.1227 -177.403 66.3093 -24.0186 -142.9075 93.7976 94.1953 -24.6936 -147.9885 -138.2288 102.8823 -20.4126 58.3157 175.5635 -63.0896 -64.1239 53.124 174.4709 177.8433 -64.9088 56.4381 -58.0673 63.4692 -175.2078 -178.5476 -57.0111 64.3119 63.8646 -174.5989 -53.2759 -29.3197 -150.1959 88.9687 146.8704 25.9942 -94.8412 -12.4404 168.5961 170.9718 -7.9917 178.8315 -1.2219 -2.2295 177.7171 -0.9979 178.9581 179.0543 -0.9898 0.0637 179.8904 -179.8955 -0.0688 -0.0158 179.9091 -179.839 0.0859 -0.039 179.9347 -179.9667 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 344.19439999999975 AuxInfo=1/0/N:20,21,22,24,25,13,14,16,17,12,15,19,23,11,26,18,9,7,8,10,3,5,6,2,4,1/E:(6,7)(8,9)(22,23)/CRV:2.3,3.3,4.3,5.3,12.3,13.3,15.3,16.3,17.2,21.1,22.1,23.1/rA:46OOO1OO1O1NNN2NCCCCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s5s6;s1;s7s11;s7;s7;s8s11;s2s13;s2s14;s1s3s8;s9;s19;s19;s21;s4s22;s23;s24;s4s10s25;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s20;s20;s20;s21;s22;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.514114 0.000000 2.255649 8.569726 0.000000 8.438789 12.486612 7.236175 0.000000 11.863729 15.747359 10.584412 3.505159 0.000000 10.450080 15.015042 8.918821 2.619600 2.170696 0.000000 3.700518 2.854187 5.715893 10.230110 13.627964 12.650036 0.000000 2.305426 7.038597 2.397746 6.407065 9.894931 8.611373 4.306301 0.000000 3.534502 8.019539 3.053660 5.035113 8.516168 7.288905 5.431512 1.386663 0.000000 10.723831 14.829954 9.386852 2.408619 1.220773 1.215942 12.614703 8.773542 7.404934 0.000000 1.473611 5.224131 3.499856 8.563504 11.987876 10.796746 2.435362 2.399168 3.597511 10.908185 0.000000 2.396745 4.260058 4.384141 9.716791 13.184528 12.002886 1.495064 3.410762 4.717478 12.102832 1.536872 0.000000 4.813627 2.449452 6.603873 10.857333 14.250192 13.328716 1.500330 5.121469 6.212027 13.254476 3.692174 2.472667 0.000000 4.404718 2.447515 6.610571 11.366956 14.715214 13.751842 1.500819 5.465160 6.581457 13.716783 3.239221 2.471276 2.457510 0.000000 2.397003 5.703967 3.574912 7.241855 10.666849 9.598323 3.085873 1.505290 2.392405 9.616352 1.541457 2.589265 4.058598 4.198137 0.000000 6.095848 1.441334 7.943628 11.529772 14.805033 14.079548 2.464539 6.239304 7.168517 13.885099 4.807773 3.811226 1.537886 2.871043 5.000631 0.000000 5.786069 1.441636 7.948137 11.997044 15.239932 14.468795 2.465187 6.516099 7.481452 14.314060 4.477615 3.810335 2.873190 1.537347 5.110524 2.394616 0.000000 1.385024 7.454321 1.200810 7.237807 10.673264 9.188040 4.604375 1.446892 2.481254 9.509145 2.364546 3.366298 5.550427 5.545947 2.399879 6.828815 6.824331 0.000000 4.375545 9.195572 3.188437 4.291250 7.770568 6.360788 6.579205 2.355501 1.307803 6.606608 4.720782 5.746497 7.249005 7.777566 3.626714 8.269844 8.723828 3.087294 0.000000 4.573976 9.833267 2.840799 5.069675 8.400005 6.749395 7.125106 2.976740 2.525423 7.198735 5.252742 6.074217 7.687031 8.348834 4.451729 8.877153 9.440444 3.202388 1.490047 0.000000 5.724404 10.212332 4.540722 2.808740 6.296642 4.987107 7.735015 3.673923 2.360618 5.146075 5.950507 7.052273 8.396480 8.912706 4.715295 9.268417 9.725208 4.481300 1.484655 2.520170 0.000000 6.427038 10.101212 5.603779 2.415609 5.832945 4.972853 7.863997 4.245037 2.899145 4.807610 6.359794 7.423169 8.448158 9.050677 4.949596 9.122775 9.667805 5.319261 2.489902 3.688122 1.341924 0.000000 7.813063 11.299801 6.929729 1.400926 4.495180 3.991432 9.186437 5.672524 4.310336 3.574173 7.726148 8.821189 9.758970 10.336826 6.307028 10.327955 10.860188 6.709069 3.838359 4.897441 2.457550 1.446480 0.000000 8.843818 11.675263 8.169112 2.290321 4.280547 4.469918 9.812708 6.693650 5.376539 3.688856 8.578800 9.633395 10.321995 10.929932 7.106050 10.707468 11.278219 7.835634 5.088492 6.209725 3.791503 2.601746 1.386029 0.000000 10.010693 13.089440 9.149881 2.300600 2.949319 3.627168 11.190880 7.899641 6.540340 2.607089 9.849080 10.955564 11.728979 12.290760 8.411256 12.132782 12.661188 8.942466 6.091858 7.073842 4.667688 3.699339 2.265173 1.427656 0.000000 9.758489 13.496640 8.624949 1.405255 2.272908 2.289647 11.375314 7.714291 6.332944 1.453088 9.801810 10.960344 11.978224 12.489668 8.440964 12.541725 13.016927 8.593743 5.668143 6.463481 4.184744 3.577512 2.222524 2.245545 1.380729 0.000000 2.050609 5.213826 4.122554 8.972401 12.303895 11.169068 2.722591 3.207487 4.206997 11.255963 1.108776 2.215946 4.176457 3.029392 2.226650 5.073041 4.204195 3.072220 5.386198 6.039308 6.494096 6.851074 8.140408 8.931845 10.175481 10.158970 0.000000 2.680225 4.748778 4.205911 9.487983 12.984032 11.761008 2.165130 3.238867 4.556408 11.885863 2.178249 1.112346 2.525012 3.382783 2.769243 4.014942 4.588826 3.290108 5.424814 5.576510 6.781051 7.189337 8.613866 9.466207 10.784645 10.756187 3.123368 0.000000 2.541399 4.597931 4.569640 10.540368 14.011162 12.730372 2.202167 4.152176 5.506087 12.903678 2.174663 1.113013 3.075909 2.592206 3.519064 4.405463 4.091408 3.732942 6.461708 6.630489 7.825169 8.313495 9.723050 10.595824 11.886886 11.817798 2.577423 1.768484 0.000000 5.134057 2.758741 6.910236 11.693434 15.126882 14.111871 2.187438 5.745956 6.940807 14.099930 4.231427 2.780157 1.111606 2.773302 4.837709 2.180233 3.324654 5.960572 7.905289 8.169741 9.142040 9.299747 10.648532 11.277046 12.672530 12.859132 4.728645 2.722299 3.013860 0.000000 4.782596 3.403693 6.274261 10.157754 13.546448 12.629676 2.132261 4.657243 5.667140 12.551274 3.761138 2.691668 1.110786 3.415666 3.781134 2.180468 3.863018 5.256271 6.600931 6.994847 7.723062 7.752906 9.061365 9.633565 11.035828 11.276843 4.469598 2.328023 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0.51401 0.20878 0.50864 0.19948 5.5606 -5.3803 -0.9668 7.7976 -202.5427 -162.7828 -145.0223 19.5654 0.3188 -4.0664 -32.4267 7.3331 25.0936 19.5654 0.3188 -4.0664 397.8077 -47.6858 11.8041 -92.2781 -37.2562 18.2825 -7.3236 -0.7636 -12.6571 -54.3427 -27438.7820 -2528.9401 -1048.5775 2283.6530 -195.4780 743.8976 -517.7608 -159.3811 -425.4836 -4345.5525 -3600.3164 -578.3437 -283.5543 85.2098 224.4914 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344.19439999999975 AuxInfo=1/0/N:20,21,22,24,25,13,14,16,17,12,15,19,23,11,26,18,9,7,8,10,3,5,6,2,4,1/E:(6,7)(8,9)(22,23)/CRV:2.3,3.3,4.3,5.3,12.3,13.3,15.3,16.3,17.2,21.1,22.1,23.1/rA:46OOO1OO1O1NNN2NCCCCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s5s6;s1;s7s11;s7;s7;s8s11;s2s13;s2s14;s1s3s8;s9;s19;s19;s21;s4s22;s23;s24;s4s10s25;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s20;s20;s20;s21;s22;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.634515 0.000000 2.346233 8.645830 0.000000 8.605625 12.331304 7.123294 0.000000 12.176199 15.597103 10.619934 3.585310 0.000000 10.924840 14.523791 9.233402 2.716942 2.304132 0.000000 3.787103 2.905156 5.740881 10.078926 13.531495 12.345354 0.000000 2.289524 6.944666 2.400412 6.488485 10.061352 8.861564 4.161148 0.000000 3.629581 7.877568 3.033754 5.109720 8.672191 7.545247 5.262537 1.401437 0.000000 11.012272 14.546782 9.425962 2.427001 1.301688 1.294103 12.410440 8.904399 7.530255 0.000000 1.502826 5.291732 3.574895 8.775775 12.324062 11.180938 2.482392 2.344186 3.670078 11.194605 0.000000 2.476090 4.315338 4.400697 9.500954 13.043646 11.739100 1.480019 3.233145 4.516915 11.872503 1.542519 0.000000 4.928707 2.483542 6.621387 10.463456 13.830822 12.537018 1.488722 5.028640 5.982029 12.696337 3.777001 2.481523 0.000000 4.438697 2.480732 6.654642 11.349915 14.799700 13.700784 1.489304 5.274615 6.440812 13.706264 3.183797 2.476103 2.441192 0.000000 2.404710 5.771559 3.589451 7.437931 10.938835 9.913701 3.124888 1.480518 2.445434 9.845963 1.545989 2.585087 4.209104 4.094514 0.000000 6.208940 1.472437 7.960557 11.177605 14.406079 13.260607 2.474817 6.138010 6.946241 13.339668 4.890608 3.819968 1.537788 2.867853 5.121552 0.000000 5.835623 1.470732 7.990124 12.003280 15.329082 14.353677 2.478804 6.341412 7.342860 14.294169 4.458269 3.818943 2.872546 1.537530 5.032973 2.406064 0.000000 1.417427 7.468996 1.242577 7.282433 10.850022 9.550776 4.569229 1.419230 2.512180 9.669259 2.380838 3.304169 5.526960 5.499411 2.393044 6.808383 6.788943 0.000000 4.388940 8.799698 3.137308 4.368940 7.945559 6.568707 6.178650 2.356760 1.336310 6.727921 4.684149 5.322358 6.703258 7.454729 3.643673 7.750023 8.402387 3.067855 0.000000 4.416424 8.986087 2.910406 5.232120 8.685016 6.994331 6.320301 2.909853 2.541822 7.406924 4.953056 5.283335 6.675414 7.641243 4.305087 7.896449 8.719230 3.127800 1.512686 0.000000 5.769057 9.915552 4.383481 2.902514 6.482211 5.196567 7.431565 3.674806 2.374658 5.275866 6.006324 6.698374 7.904445 8.710266 4.800523 8.816545 9.538799 4.439184 1.467186 2.554508 0.000000 6.345207 10.275649 5.162436 2.454784 5.918290 5.118247 7.907400 4.224777 2.834752 4.855403 6.443697 7.316540 8.491530 9.089094 5.084047 9.248830 9.796185 5.108831 2.515389 3.847771 1.377631 0.000000 7.770702 11.493594 6.504688 1.417821 4.560637 4.105789 9.242844 5.656576 4.263493 3.599412 7.853579 8.718391 9.770041 10.424390 6.458723 10.436925 11.046879 6.526953 3.852466 5.039170 2.490670 1.434527 0.000000 8.724081 12.220940 7.595652 2.298411 4.268230 4.553759 10.101092 6.661865 5.304027 3.668939 8.720819 9.682334 10.691413 11.192193 7.279393 11.232587 11.707343 7.563126 5.114343 6.387510 3.840961 2.600666 1.408043 0.000000 10.000299 13.439152 8.720941 2.304320 2.912089 3.686221 11.358491 7.907035 6.520510 2.567664 10.038500 10.933094 11.856760 12.501865 8.600732 12.386469 13.000367 8.780197 6.138131 7.255868 4.738051 3.710330 2.292801 1.428440 0.000000 9.894035 13.460724 8.432758 1.398214 2.318772 2.348282 11.304542 7.774724 6.380823 1.431827 10.023883 10.793045 11.692123 12.545867 8.639110 12.317306 13.122623 8.591107 5.733656 6.629151 4.268272 3.602542 2.247608 2.255905 1.393668 0.000000 2.092390 5.219453 4.299520 9.524276 13.032449 12.015673 2.741801 3.233562 4.471547 11.947074 1.100769 2.196453 4.201561 2.910530 2.213802 5.112686 4.137285 3.183344 5.587083 5.967008 6.838771 7.124077 8.502166 9.248466 10.614184 10.717903 0.000000 2.753444 4.807833 4.136501 8.896265 12.422236 10.994978 2.115215 2.966899 4.124602 11.218830 2.165758 1.106466 2.544304 3.394141 2.736988 4.002455 4.584038 3.145718 4.710005 4.487970 6.092396 6.861234 8.245772 9.309932 10.484154 10.221236 3.092976 0.000000 2.624143 4.633052 4.622376 10.355377 13.922684 12.545528 2.173264 3.998701 5.353708 12.729059 2.172768 1.114901 2.999688 2.651527 3.516141 4.364772 4.138068 3.692700 6.067912 5.840507 7.496671 8.184385 9.605589 10.601077 11.849406 11.673668 2.565137 1.788272 0.000000 5.239798 2.767704 6.946556 11.252992 14.650670 13.246474 2.165280 5.672783 6.722755 13.482345 4.290567 2.808916 1.117767 2.747873 4.989189 2.176157 3.309268 5.944367 7.346875 7.116885 8.618448 9.312887 10.620062 11.604478 12.755013 12.521740 4.693435 2.851317 2.917159 0.000000 4.929808 3.431730 6.280127 9.632421 12.958461 11.597961 2.124286 4.618971 5.413347 11.810631 3.901935 2.691959 1.106276 3.398088 4.038189 2.172395 3.861477 5.248640 5.986130 5.902838 7.132394 7.795225 9.037250 10.018980 11.117849 10.868573 4.562347 2.299958 3.376037 1.800398 0.000000 4.054442 3.426410 6.352465 11.253209 14.711924 13.705311 2.134706 5.086715 6.274551 13.642322 2.854558 2.693735 3.404153 1.105847 3.844218 3.859985 2.168016 5.210870 7.381404 7.681653 8.621453 8.901896 10.241375 10.941060 12.296949 12.424386 2.227792 3.756659 2.831871 3.764974 4.237402 0.000000 4.748022 2.765497 6.972670 12.120071 15.612418 14.405341 2.158193 5.897098 7.149886 14.482686 3.741822 2.794772 2.738852 1.118044 4.881835 3.301753 2.178330 5.910123 8.068066 8.069503 9.396088 9.884681 11.252207 12.087949 13.384567 13.359913 3.507683 3.659164 2.526324 2.571024 3.752790 1.796762 0.000000 3.300980 5.138053 4.442718 7.473655 10.905955 9.878915 2.742178 2.146805 2.796350 9.824068 2.196796 2.640467 3.569313 3.895864 1.100601 4.322147 4.595802 3.269558 3.898432 4.554946 4.955823 5.239965 6.548141 7.362645 8.636664 8.651777 2.852264 2.638633 3.727147 4.492612 3.289508 3.894315 4.764880 0.000000 2.977563 6.266293 4.044168 7.395623 10.805361 9.994589 3.853282 2.129489 2.708444 9.787574 2.226653 3.496470 5.041477 4.566946 1.105908 5.757937 5.357649 2.962507 4.030783 4.955276 4.973336 4.965058 6.265952 6.904794 8.287035 8.497252 2.428014 3.807562 4.357157 5.876239 4.964029 4.107114 5.447174 1.798939 0.000000 7.088284 2.062297 8.723654 11.683996 14.829338 13.620414 3.440057 6.944562 7.688492 13.762134 5.845674 4.657387 2.191327 3.850863 6.048890 1.102223 3.332770 7.620909 8.372964 8.413347 9.400573 9.897196 11.040639 11.869590 12.955959 12.815493 6.145376 4.669278 5.123610 2.481702 2.557111 4.892366 4.089038 5.198970 6.742712 0.000000 6.288864 2.123147 7.934637 10.539128 13.680902 12.664860 2.747110 5.887503 6.527470 12.664147 4.888000 4.096568 2.177817 3.279676 4.801540 1.111542 2.680336 6.750788 7.389165 7.727236 8.331910 8.633121 9.752882 10.461293 11.608823 11.613354 5.107335 4.252291 4.851505 3.096490 2.482323 4.078345 3.989732 3.883389 5.310187 1.809907 0.000000 5.914338 2.123104 7.969866 11.439287 14.680330 13.840620 2.755973 6.110154 6.964475 13.697543 4.447306 4.100474 3.290182 2.178500 4.709208 2.684362 1.111594 6.735423 8.094194 8.593940 9.118173 9.237627 10.425170 10.987509 12.283681 12.491750 4.103754 4.823462 4.646967 4.001112 4.084142 2.482036 3.098828 4.199280 4.864773 3.669508 2.476836 0.000000 6.520361 2.060720 8.766617 13.008726 16.335062 15.397968 3.442494 7.248384 8.293428 15.312850 5.218854 4.652484 3.853056 2.190358 5.919256 3.333075 1.102300 7.588390 9.385567 9.700783 10.536159 10.759530 12.012394 12.630167 13.946916 14.116015 4.724629 5.504654 4.786713 4.093099 4.892837 2.547384 2.484261 5.585174 6.152581 4.111862 3.668031 1.809766 0.000000 3.898447 8.077265 2.901253 6.162573 9.627106 7.928709 5.442925 2.644116 2.746023 8.350589 4.322343 4.397522 5.704676 6.787561 3.881623 6.988039 7.886755 2.835579 2.166699 1.105433 3.422598 4.640054 5.900097 7.216785 8.144042 7.558736 5.394767 3.512375 4.922684 6.075181 4.936022 6.926704 7.146142 4.038043 4.724081 7.473309 6.921180 7.856845 8.868597 0.000000 5.487899 9.637102 3.958841 4.891833 8.165511 6.303353 7.104679 3.921513 3.371442 6.867079 5.957882 6.152972 7.282160 8.487019 5.250874 8.450298 9.496221 4.226007 2.157720 1.103050 2.646945 4.023487 4.993230 6.393998 7.075038 6.267209 6.995202 5.261744 6.720348 7.705422 6.404529 8.612077 8.904202 5.354654 5.903199 8.857664 8.264424 9.364721 10.511605 1.799851 0.000000 4.314587 9.584902 2.359280 5.677405 9.066346 7.372401 6.806072 3.257584 3.078321 7.799660 5.162462 5.607843 7.284547 8.024594 4.724017 8.592508 9.221665 3.004539 2.171198 1.104233 3.118674 4.330012 5.490739 6.806413 7.666180 7.045521 6.112259 4.908328 6.002563 7.636316 6.608628 7.969130 8.374819 5.183130 5.310877 9.155446 8.493882 9.152223 10.145051 1.771441 1.795993 0.000000 6.546279 10.643052 4.968127 2.570380 5.992192 4.414872 8.188307 4.537058 3.341248 4.719839 6.863460 7.420494 8.528103 9.525117 5.737364 9.470277 10.367669 5.180234 2.189643 2.696609 1.096300 2.137717 2.736332 4.142716 4.736674 3.961438 7.757080 6.703301 8.172852 9.179600 7.675124 9.506658 10.154946 5.836836 6.005588 9.964894 9.025264 9.992954 11.388652 3.654497 2.344580 3.225950 0.000000 5.871728 9.740441 4.988318 3.424245 6.711194 6.131669 7.400447 3.825688 2.527910 5.746815 5.863581 6.877205 8.124178 8.474007 4.461386 8.822296 9.144680 4.769608 2.746372 4.229864 2.135366 1.095468 2.157325 2.870895 4.203978 4.403800 6.420926 6.575123 7.765705 8.993008 7.541702 8.197081 9.322494 4.686178 4.150942 9.556985 8.170672 8.531721 10.061694 4.874476 4.642694 4.670985 3.103580 0.000000 8.632285 11.998755 7.712828 3.346044 5.167892 5.633119 9.950420 6.661898 5.386081 4.699088 8.546998 9.604160 10.640266 10.936015 7.100488 11.108648 11.392207 7.582327 5.457708 6.846449 4.368579 3.008406 2.221830 1.088101 2.255834 3.312733 8.956935 9.351078 10.533463 11.592878 10.059199 10.609814 11.875793 7.215937 6.575209 11.808690 10.297161 10.614678 12.262861 7.602907 7.004199 7.246206 4.879202 2.866473 0.000000 10.976838 14.287875 9.734860 3.345722 2.812049 4.224576 12.285435 8.903472 7.528081 2.964136 10.983237 11.909298 12.795888 13.391963 9.529794 13.260097 13.831878 9.784596 7.203632 8.339958 5.816843 4.745105 3.351274 2.269104 1.086599 2.209274 11.509961 11.493686 12.839208 13.720618 12.075269 13.163035 14.303935 9.555459 9.149050 13.831026 12.440813 13.069126 14.758250 9.224433 8.158459 8.736834 5.818827 5.137424 2.755854 0.000000 0.4055657 0.0553766 0.0522943 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= 272 272 272 272 272 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 19306 NPrTT= 99396 LenC2= 13907 LenP2D= 42609. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 1.73D-03 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 266 266 266 266 266 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1289.66725493045 -1288.96278554657 0.704469383876 -1289.91113967017 -0.948354123595 -1290.18372512038 -0.272585450210 -1290.20931266950 -0.025587549127 -1290.22351077859 -0.014198109091 -1290.23109483179 -0.007584053197 -1290.23319669075 -0.002101858953 -1290.23334914382 -0.000152453080 -1290.23337761724 -0.000028473417 -1290.23324297464 0.000134642602 -1290.23324504960 -0.000002074958 -1290.23324374592 0.000001303677 -1290.23324675661 -0.000003010685 -1290.23324714767 -0.000000391065 -1290.23324719556 -0.000000047886 -1290.23324719704 -0.000000001480 -1290.23324719723 -0.000000000196 -1290.23324719723 0.000000000007 -1290.23324720 19 1.285656678729e+03 -7.386179456595e+03 2.624899016868e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292242 IEndB= 292242 NGot= 402653184 MDV= 402467883 LenX= 402467883 LenY= 402377442 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.18769226e+00 -2.11677027e+00 -3.80363402e-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 46 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005268939 0.008724036 -0.003705879 0.017449063 -0.007599105 -0.000150791 -0.032440397 0.050492001 0.025870631 -0.009479808 -0.004786692 -0.004881292 -0.084276214 -0.041617609 -0.039525786 0.010268431 0.089015317 0.048868845 0.011562799 0.005277065 0.015164154 0.025803692 0.011631800 -0.017442764 -0.012558478 -0.017430716 -0.006860547 0.064578801 -0.045744920 -0.010326972 0.008577586 0.002683175 0.002816748 -0.002792191 -0.004876819 -0.008034129 -0.008981073 -0.005667401 -0.003766914 -0.009436882 -0.001172460 -0.008387487 -0.002562367 -0.012466706 0.004993831 0.003414027 -0.004857698 0.010323095 0.008349596 0.005922214 -0.004895449 0.019669933 -0.045581790 -0.011989671 -0.017251223 0.003582712 -0.002384469 0.004599660 0.014626505 0.014221385 0.015078164 0.024887873 0.012426875 -0.009230979 -0.028185102 -0.017696546 0.019308347 0.009379194 0.009370845 -0.006162904 -0.002962974 -0.002135752 -0.003508308 -0.001859624 -0.001769508 0.003422690 0.008799257 0.004913538 0.001639342 -0.007495849 0.002736976 -0.001253624 -0.002432509 -0.005372979 0.001710060 -0.001737286 -0.002995806 0.002989800 0.001909224 -0.000423533 0.001601457 0.000592733 -0.002007970 0.000716318 -0.001787882 0.000869814 0.000969986 -0.000843857 0.003764991 0.002939493 0.005695459 -0.003521080 -0.003922387 0.005516570 0.006085428 -0.006781740 -0.000482332 0.003536882 -0.006503930 -0.000457763 0.001284667 -0.004675414 0.003106102 -0.003433405 -0.004082949 0.005278000 -0.003721638 0.003462329 -0.001265784 -0.000358390 -0.005254943 -0.004048097 -0.001509330 -0.000570265 -0.003900420 0.001031532 -0.003525002 -0.003918307 0.001437507 0.000889671 0.004223620 0.001660460 0.006096660 -0.006293037 -0.002013789 -0.005115763 -0.001870116 -0.002066325 0.089015317 0.017453031 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1290.27367124941 -1290.27373213757 -0.000060888161 -1290.27373101255 0.000001125022 -1290.27398284413 -0.000251831586 -1290.27397877252 0.000004071615 -1290.27398207816 -0.000003305647 -1290.27398159349 0.000000484676 -1290.27398611245 -0.000004518959 -1290.27398622909 -0.000000116643 -1290.27398623050 -0.000000001408 -1290.27398623073 -0.000000000232 -1290.27398623076 -0.000000000025 -1290.27398623 12 1.284547995107e+03 -7.373655106996e+03 2.619203829555e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292242 IEndB= 292242 NGot= 402653184 MDV= 402467883 LenX= 402467883 LenY= 402377442 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.867804 -18.820814 -18.796892 -18.794802 -18.773046 -18.769503 -14.214128 -14.090284 -14.055156 -14.020798 -10.062467 -10.028074 -10.007135 -9.992016 -9.976305 -9.965360 -9.957184 -9.955138 -9.954305 -9.950208 -9.949295 -9.944460 -9.942712 -9.942290 -9.939304 -9.907733 -1.108464 -1.059327 -1.035714 -0.959264 -0.949076 -0.947440 -0.944034 -0.864675 -0.819861 -0.782543 -0.777186 -0.742087 -0.729817 -0.716590 -0.693221 -0.669360 -0.654319 -0.621283 -0.607694 -0.605176 -0.581422 -0.576560 -0.569074 -0.531981 -0.523005 -0.506116 -0.497502 -0.482285 -0.478575 -0.470320 -0.463105 -0.460068 -0.447922 -0.444468 -0.440395 -0.437188 -0.430994 -0.422057 -0.419495 -0.414727 -0.408062 -0.401523 -0.399266 -0.394149 -0.390272 -0.384495 -0.376001 -0.372680 -0.368894 -0.363975 -0.356322 -0.351637 -0.347584 -0.334119 -0.331438 -0.326051 -0.318702 -0.301773 -0.292068 -0.278107 -0.273765 -0.264883 -0.261432 -0.254760 -0.248685 -0.235748 -0.233386 -0.218645 -0.205983 -0.195443 -0.146824 -0.108213 -0.042337 -0.029875 -0.005551 0.005718 0.027337 0.033844 0.037244 0.058758 0.063041 0.070230 0.073191 0.081845 0.082477 0.086159 0.088736 0.094360 0.096521 0.100109 0.104997 0.108241 0.114090 0.117545 0.122556 0.123812 0.132594 0.138280 0.139624 0.144231 0.148526 0.151187 0.156790 0.160544 0.167223 0.169805 0.174807 0.176387 0.179776 0.182552 0.186489 0.192582 0.197374 0.211531 0.215221 0.225564 0.230284 0.232146 0.235750 0.239885 0.245117 0.248060 0.255471 0.266315 0.271302 0.273224 0.276951 0.281481 0.285855 0.291730 0.294113 0.301969 0.304246 0.306787 0.315127 0.317965 0.324258 0.330414 0.332097 0.341628 0.345366 0.348379 0.356359 0.359913 0.361908 0.364606 0.367675 0.374830 0.383087 0.383350 0.393035 0.393714 0.406167 0.413828 0.418174 0.423123 0.431173 0.436380 0.448617 0.453589 0.460310 0.465742 0.471704 0.481857 0.490441 0.511847 0.524912 0.535248 0.544431 0.555459 0.557815 0.566767 0.581593 0.591050 0.605425 0.613322 0.620359 0.644897 0.648931 0.666412 0.673863 0.691628 0.705521 0.716749 0.724497 0.738707 0.743340 0.748686 0.759797 0.766965 0.778181 0.784144 0.805942 0.829681 0.835831 0.839716 0.845435 0.855912 0.874206 0.879970 0.888474 0.893737 0.900287 0.904185 0.911753 0.916516 0.927563 0.933387 0.944361 0.954457 0.964034 0.979660 1.002150 1.011320 1.032890 1.043572 1.052359 1.064485 1.096726 1.102039 1.103622 1.107134 1.119754 1.129774 1.131773 1.141416 1.153743 1.158372 1.173280 1.187011 1.247355 1.256534 1.282538 1.293848 1.322092 1.345997 1.357116 1.365901 1.419428 1.463741 1.477394 1.527121 1.562048 1.653389 1.691608 1.708125 1.731914 1.743010 22.267508 22.356549 22.391267 22.438076 22.451307 22.484064 22.516117 22.535647 22.562092 22.588037 22.596553 22.624727 22.632267 22.632682 22.690812 22.724783 31.336614 31.422049 31.505886 31.519334 41.451897 41.478697 41.492607 41.508631 41.542413 41.549099 29.115342 29.115852 29.117055 29.117314 29.118266 29.116977 22.046904 22.046304 22.046688 22.049632 15.957960 15.954876 15.955422 15.958151 15.956188 15.956602 15.954853 15.958456 15.958454 15.957059 15.954474 15.953732 15.957325 15.957667 15.954544 15.955010 2.450330 2.514412 2.292550 2.676485 2.803829 2.384035 2.185501 1.837626 1.936747 1.958891 1.815738 1.745628 1.798197 1.500954 1.663563 1.679476 1.771426 1.677261 1.779563 1.541429 1.791598 1.631292 1.823121 1.526507 1.340852 1.633958 2.236267 1.248574 1.607062 1.693422 1.314322 1.424958 1.506915 1.451121 2.246601 1.265857 1.135523 1.658374 1.432504 1.451315 1.637796 1.497139 1.442792 1.449711 1.326604 1.935862 1.594082 1.415989 1.728594 1.420029 1.461975 1.702796 1.467049 1.553040 1.523567 1.386542 1.485523 1.580637 1.584400 1.853709 2.088748 2.289315 2.457866 2.416600 2.210435 2.557119 1.823374 2.225031 1.816753 1.716030 2.231185 1.937342 2.090298 2.379189 1.874571 2.253209 1.637280 2.386521 2.230811 1.686498 1.308893 2.436722 1.615349 1.414838 1.682410 1.373698 1.396990 1.501277 1.719075 2.009668 1.936109 1.700119 1.699827 1.396799 1.634829 1.647475 1.803815 1.363216 1.294197 1.564680 1.591195 1.558744 1.705951 1.497777 1.434025 1.519138 1.461550 1.543456 1.718623 1.511921 1.293455 1.395650 1.176385 1.362592 1.728180 1.956125 1.675592 1.492857 1.977317 1.485371 1.565548 1.620577 2.213139 2.126278 2.170653 1.757604 1.399738 1.618808 1.490153 1.808356 1.533390 2.025337 1.911293 1.421979 1.892405 1.996032 1.619977 1.459809 1.896711 1.625038 1.859106 1.878528 1.840255 1.902828 1.987380 1.870162 1.915736 2.256683 2.079835 2.133199 2.154177 2.076513 1.930632 2.293350 2.277501 1.993082 2.204903 1.909854 1.799579 1.671374 2.085886 2.833925 2.292429 2.115042 2.725932 2.255986 2.563614 2.580139 2.064839 2.315300 2.364460 2.353682 1.917632 2.406921 2.837301 2.334790 2.203517 2.305422 2.587599 2.532777 2.213227 2.324766 2.388843 2.425042 2.411326 2.342307 2.407706 2.536682 2.525691 2.513747 2.513415 2.598667 2.491225 2.731591 2.795304 2.669403 2.684905 2.631265 2.746937 2.861912 2.773149 2.892491 2.763326 2.898519 2.846439 2.796905 2.872681 2.774935 2.801408 2.851125 2.810188 3.030172 2.812830 2.876448 2.913576 2.814300 2.791915 2.686539 2.723295 2.862182 2.685057 2.663949 2.764059 2.866936 2.890754 2.717383 2.769382 2.731672 2.815209 2.734041 2.715113 3.256111 2.679907 2.817161 3.583541 3.071239 3.084796 3.129840 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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 46 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 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28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O O O O N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.240447 -0.241931 -0.225753 -0.229254 -0.220143 -0.203055 -0.111104 -0.236515 -0.066612 0.047979 -0.063143 -0.367737 -0.352211 -0.331945 -0.387521 -0.312404 -0.318982 0.266394 0.203581 -0.763187 -0.275097 -0.303443 0.403047 -0.359317 -0.305578 0.270818 0.244327 0.214265 0.229031 0.203681 0.214909 0.204092 0.204644 0.264903 0.250273 0.220173 0.192538 0.191593 0.221024 0.227897 0.228293 0.298679 0.264961 0.282591 0.271516 0.294172 0.00000 2.53911266e+00 -8.80150162e-01 -1.54317933e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.4538 -2.2371 -3.9224 7.8766 -205.4605 -174.3151 -139.7591 -3.2209 21.6598 0.5136 -32.2823 -1.1369 33.4191 -3.2209 21.6598 0.5136 416.7330 -4.7491 -33.0548 -83.3480 166.7306 -203.6846 13.8056 12.6842 2.1017 -39.5338 -27411.9267 -2580.8790 -1090.4209 474.1360 1183.3956 264.3965 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AuxInfo=1/0/N:20,21,22,24,25,13,14,16,17,12,15,19,23,11,26,18,9,7,8,10,3,5,6,2,4,1/E:(6,7)(8,9)(22,23)/CRV:2.3,3.3,4.3,5.3,12.3,13.3,15.3,16.3,17.2,21.1,22.1,23.1/rA:46OOO1OO1O1NNN2NCCCCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s5s6;s1;s7s11;s7;s7;s8s11;s2s13;s2s14;s1s3s8;s9;s19;s19;s21;s4s22;s23;s24;s4s10s25;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s20;s20;s20;s21;s22;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000228595 EM64L-G09RevD.01 14-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C16H20N4O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 344.19439999999975 0 1 AuxInfo=1/0/N:20,21,22,24,25,13,14,16,17,12,15,19,23,11,26,18,9,7,8,10,3,5,6,2,4,1/E:(6,7)(8,9)(22,23)/CRV:2.3,3.3,4.3,5.3,12.3,13.3,15.3,16.3,17.2,21.1,22.1,23.1/rA:46OOO1OO1O1NNN2NCCCCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s5s6;s1;s7s11;s7;s7;s8s11;s2s13;s2s14;s1s3s8;s9;s19;s19;s21;s4s22;s23;s24;s4s10s25;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s20;s20;s20;s21;s22;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14767.inp" -scrdir="/scratch/" chk=000228595-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 000228595 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 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 2 2 2 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000521 0.000094 0.085513 0.025463 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.608322e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2179.6293270390 300 704 300 96 96 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 46 46 46 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 0 344.19439999999975 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0.000000 5.487898 9.637102 3.958841 4.891832 8.165511 6.303354 7.104679 3.921512 3.371442 6.867080 5.957882 6.152972 7.282160 8.487019 5.250874 8.450297 9.496220 4.226006 2.157719 1.103049 2.646945 4.023487 4.993231 6.393998 7.075038 6.267209 6.995202 5.261744 6.720348 7.705421 6.404529 8.612077 8.904202 5.354654 5.903199 8.857664 8.264424 9.364720 10.511604 1.799851 0.000000 4.314586 9.584901 2.359280 5.677405 9.066345 7.372401 6.806072 3.257583 3.078320 7.799661 5.162461 5.607843 7.284546 8.024593 4.724017 8.592507 9.221665 3.004538 2.171197 1.104232 3.118674 4.330012 5.490739 6.806413 7.666179 7.045521 6.112259 4.908328 6.002563 7.636316 6.608628 7.969130 8.374819 5.183129 5.310877 9.155445 8.493882 9.152222 10.145051 1.771440 1.795992 0.000000 6.546279 10.643052 4.968127 2.570380 5.992192 4.414872 8.188307 4.537058 3.341249 4.719839 6.863459 7.420495 8.528103 9.525117 5.737364 9.470277 10.367669 5.180234 2.189643 2.696609 1.096301 2.137717 2.736332 4.142716 4.736674 3.961438 7.757081 6.703301 8.172853 9.179600 7.675125 9.506659 10.154946 5.836837 6.005589 9.964894 9.025265 9.992953 11.388652 3.654497 2.344581 3.225950 0.000000 5.871728 9.740441 4.988318 3.424245 6.711194 6.131670 7.400447 3.825688 2.527910 5.746815 5.863580 6.877205 8.124178 8.474006 4.461385 8.822296 9.144679 4.769607 2.746372 4.229863 2.135366 1.095469 2.157326 2.870895 4.203979 4.403800 6.420926 6.575123 7.765705 8.993007 7.541701 8.197081 9.322493 4.686178 4.150942 9.556985 8.170672 8.531720 10.061693 4.874476 4.642694 4.670985 3.103581 0.000000 8.632285 11.998755 7.712828 3.346044 5.167892 5.633120 9.950420 6.661898 5.386081 4.699088 8.546997 9.604159 10.640266 10.936014 7.100487 11.108647 11.392206 7.582326 5.457707 6.846448 4.368579 3.008406 2.221830 1.088101 2.255835 3.312733 8.956935 9.351077 10.533463 11.592877 10.059199 10.609814 11.875792 7.215937 6.575209 11.808689 10.297161 10.614677 12.262860 7.602906 7.004199 7.246206 4.879202 2.866472 0.000000 10.976838 14.287875 9.734860 3.345722 2.812049 4.224575 12.285435 8.903472 7.528081 2.964135 10.983236 11.909297 12.795888 13.391962 9.529794 13.260097 13.831877 9.784596 7.203631 8.339957 5.816843 4.745105 3.351273 2.269103 1.086599 2.209273 11.509961 11.493685 12.839207 13.720617 12.075268 13.163035 14.303934 9.555458 9.149050 13.831025 12.440813 13.069125 14.758250 9.224433 8.158458 8.736833 5.818826 5.137424 2.755855 0.000000 C16H20N4O6 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 0 344.19439999999975 AuxInfo=1/0/N:20,21,22,24,25,13,14,16,17,12,15,19,23,11,26,18,9,7,8,10,3,5,6,2,4,1/E:(6,7)(8,9)(22,23)/CRV:2.3,3.3,4.3,5.3,12.3,13.3,15.3,16.3,17.2,21.1,22.1,23.1/rA:46OOO1OO1O1NNN2NCCCCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s5s6;s1;s7s11;s7;s7;s8s11;s2s13;s2s14;s1s3s8;s9;s19;s19;s21;s4s22;s23;s24;s4s10s25;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s20;s20;s20;s21;s22;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4055657 0.0553766 0.0522943 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= 19306 NPrTT= 99396 LenC2= 13907 LenP2D= 42609. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 1.73D-03 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 266 266 266 266 267 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1289.69295397217 -1289.74606109218 -0.053107120012 -1287.43941745610 2.306643636085 -1289.80426913839 -2.364851682290 -1290.01950561814 -0.215236479755 -1289.88120222850 0.138303389644 -1290.17018814614 -0.288985917642 -1290.24536702059 -0.075178874452 -1290.27022006969 -0.024853049099 -1290.27335061756 -0.003130547865 -1290.27354848924 -0.000197871686 -1290.27388023923 -0.000331749982 -1290.27390821808 -0.000027978854 -1290.27395249164 -0.000044273556 -1290.27398318591 -0.000030694276 -1290.27399016125 -0.000006975335 -1290.27390852162 0.000081639625 -1290.27391134177 -0.000002820147 -1290.27390828272 0.000003059048 -1290.27391144584 -0.000003163115 -1290.27391193850 -0.000000492664 -1290.27391195941 -0.000000020912 -1290.27391196093 -0.000000001515 -1290.27391196101 -0.000000000082 -1290.27391196109 -0.000000000080 -1290.27391196 25 1.284548487483e+03 -7.373655974868e+03 2.619204248385e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292738 IEndB= 292738 NGot= 402653184 MDV= 402467387 LenX= 402467387 LenY= 402376946 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 402652420 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 590000000 NMat= 141 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.96D-14 1.00D-09 XBig12= 3.09D+03 4.90D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.96D-14 1.00D-09 XBig12= 1.30D+03 7.14D+00. 138 vectors produced by pass 2 Test12= 1.96D-14 1.00D-09 XBig12= 4.13D+00 1.65D-01. 138 vectors produced by pass 3 Test12= 1.96D-14 1.00D-09 XBig12= 2.82D-03 6.05D-03. 99 vectors produced by pass 4 Test12= 1.96D-14 1.00D-09 XBig12= 4.48D-07 6.23D-05. 19 vectors produced by pass 5 Test12= 1.96D-14 1.00D-09 XBig12= 6.45D-11 1.14D-06. 3 vectors produced by pass 6 Test12= 1.96D-14 1.00D-09 XBig12= 7.67D-15 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 673 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 302.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 514.009 71.870 191.162 -15.489 21.843 201.151 1058.667 213.358 367.046 -46.676 76.324 434.535 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6367.500S 2017-12-14T11:03:20.000+01:00 -18.86780 -18.82081 -18.79689 -18.79480 -18.77305 -18.76951 -14.21412 -14.09027 -14.05515 -14.02077 -10.06247 -10.02808 -10.00713 -9.99201 -9.97629 -9.96536 -9.95719 -9.95514 -9.95431 -9.95019 -9.94929 -9.94445 -9.94271 -9.94229 -9.93930 -9.90774 -1.10846 -1.05933 -1.03571 -0.95926 -0.94907 -0.94744 -0.94403 -0.86467 -0.81986 -0.78254 -0.77718 -0.74208 -0.72981 -0.71659 -0.69322 -0.66936 -0.65432 -0.62128 -0.60769 -0.60518 -0.58142 -0.57656 -0.56907 -0.53198 -0.52300 -0.50611 -0.49750 -0.48228 -0.47857 -0.47032 -0.46310 -0.46007 -0.44792 -0.44446 -0.44039 -0.43719 -0.43099 -0.42205 -0.41949 -0.41473 -0.40806 -0.40152 -0.39926 -0.39415 -0.39027 -0.38449 -0.37600 -0.37268 -0.36889 -0.36398 -0.35632 -0.35164 -0.34758 -0.33412 -0.33144 -0.32605 -0.31870 -0.30177 -0.29207 -0.27810 -0.27377 -0.26488 -0.26143 -0.25476 -0.24869 -0.23574 -0.23338 -0.21865 -0.20598 -0.19543 -0.14682 -0.10821 -0.04234 -0.02987 -0.00555 0.00571 0.02734 0.03384 0.03724 0.05877 0.06304 0.07023 0.07319 0.08184 0.08249 0.08616 0.08874 0.09437 0.09652 0.10012 0.10500 0.10824 0.11410 0.11755 0.12256 0.12381 0.13258 0.13828 0.13963 0.14423 0.14853 0.15120 0.15679 0.16054 0.16722 0.16980 0.17482 0.17639 0.17977 0.18255 0.18650 0.19259 0.19737 0.21156 0.21522 0.22558 0.23030 0.23215 0.23573 0.23990 0.24509 0.24805 0.25546 0.26631 0.27131 0.27323 0.27696 0.28148 0.28585 0.29173 0.29410 0.30199 0.30425 0.30679 0.31514 0.31797 0.32426 0.33049 0.33210 0.34163 0.34537 0.34839 0.35635 0.35991 0.36190 0.36458 0.36766 0.37483 0.38308 0.38333 0.39304 0.39373 0.40617 0.41383 0.41819 0.42315 0.43119 0.43641 0.44864 0.45357 0.46033 0.46575 0.47171 0.48186 0.49044 0.51187 0.52493 0.53527 0.54443 0.55547 0.55782 0.56675 0.58162 0.59105 0.60544 0.61333 0.62038 0.64493 0.64894 0.66644 0.67389 0.69165 0.70553 0.71677 0.72450 0.73872 0.74336 0.74868 0.75980 0.76696 0.77821 0.78416 0.80593 0.82969 0.83584 0.83972 0.84544 0.85591 0.87420 0.87998 0.88848 0.89374 0.90027 0.90419 0.91176 0.91652 0.92758 0.93339 0.94436 0.95448 0.96402 0.97967 1.00220 1.01137 1.03289 1.04357 1.05236 1.06449 1.09673 1.10208 1.10362 1.10714 1.11976 1.12980 1.13179 1.14142 1.15375 1.15840 1.17328 1.18701 1.24735 1.25653 1.28256 1.29383 1.32211 1.34601 1.35713 1.36590 1.41942 1.46375 1.47739 1.52713 1.56206 1.65338 1.69160 1.70812 1.73193 1.74300 22.26752 22.35655 22.39127 22.43808 22.45132 22.48406 22.51612 22.53565 22.56209 22.58804 22.59656 22.62473 22.63227 22.63269 22.69082 22.72480 31.33662 31.42206 31.50591 31.51934 41.45190 41.47870 41.49261 41.50862 41.54241 41.54910 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 46 O O O O O O N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.240429 -0.241955 -0.225692 -0.229245 -0.220145 -0.203061 -0.111054 -0.236471 -0.066733 0.047981 -0.063248 -0.367615 -0.352280 -0.331803 -0.387419 -0.312272 -0.318995 0.266224 0.203702 -0.763160 -0.275280 -0.303403 0.403101 -0.359339 -0.305548 0.270758 0.244384 0.214192 0.228990 0.203667 0.214923 0.204047 0.204591 0.264849 0.250279 0.220134 0.192484 0.191575 0.221037 0.227904 0.228301 0.298687 0.265019 0.282628 0.271507 0.294185 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 20 21 22 23 24 25 26 O O O O O O N N N N C C C C C C C C C C C C C C C C -0.240429 -0.241955 -0.225692 -0.229245 -0.220145 -0.203061 -0.111054 -0.236471 -0.066733 0.047981 0.181135 0.075567 0.066309 0.076835 0.127710 0.100346 0.093617 0.266224 0.203702 -0.008269 -0.010261 -0.020775 0.403101 -0.087832 -0.011363 0.270758 0.00000 2.59523699e+00 -1.06105857e+00 -1.32002396e+00 5.14009386e+02 7.18697743e+01 1.91162404e+02 -1.54894401e+01 2.18426927e+01 2.01151025e+02 -7.6377 -3.2690 -0.0006 0.0004 0.0010 5.2108 11.3147 17.9077 23.4818 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.9042 17.8814 22.6477 31.7133 42.8572 52.8486 61.0610 83.0125 92.6656 105.5810 126.7985 148.9082 169.9409 178.7316 184.8552 194.6305 210.9594 213.8486 237.6375 278.4290 296.6536 317.2776 324.9232 347.4285 351.6793 368.8798 384.2056 398.6632 424.8448 448.6076 461.5270 469.1427 509.0287 523.7173 546.8011 552.7124 562.4316 599.5499 655.4333 660.0273 676.9279 688.4395 714.6581 726.4305 753.0720 766.3131 774.4932 806.8968 809.0136 839.3070 858.9048 883.6250 887.4738 904.3439 905.1437 909.2254 919.0097 924.0473 967.6112 973.2430 991.6099 1001.3140 1019.7359 1025.8829 1026.5979 1041.3631 1052.0606 1052.5721 1072.9697 1094.4828 1106.6787 1128.8460 1131.3769 1140.9463 1154.8633 1172.2284 1183.2687 1190.0926 1195.1040 1221.8448 1227.8977 1245.7879 1258.6993 1272.6206 1285.5022 1289.4393 1290.3894 1297.0859 1310.0911 1326.5098 1330.1961 1333.9795 1342.2440 1346.9713 1365.1193 1372.6212 1373.5406 1386.6822 1393.9575 1443.0143 1443.2528 1448.7395 1450.0827 1460.5113 1466.9206 1474.5276 1488.0983 1492.3762 1503.4027 1543.0817 1634.1354 1690.4347 2881.6076 2887.1876 2917.0818 2953.5288 2957.8091 2987.6867 3005.6263 3029.0999 3033.7080 3034.8911 3076.9705 3083.3681 3084.2318 3087.6940 3095.8759 3097.6758 3141.1407 3151.1610 3229.8990 3259.1095 6.3040 6.0899 3.5112 5.0670 6.4963 5.3841 8.1696 5.9688 5.8856 5.3078 5.9159 4.6726 6.1503 4.5040 3.3898 1.0841 6.0784 4.2286 1.8382 6.5579 2.9248 3.2903 3.1660 3.0237 3.8459 7.0946 2.5833 3.5371 3.0776 4.8515 5.9094 2.7717 5.5456 3.5933 4.3734 4.6035 5.2062 2.0119 9.7889 4.8352 8.6073 7.1954 5.4482 7.6934 7.2462 5.7720 4.3001 1.3208 3.7373 1.6081 2.7838 1.8479 2.2543 2.8737 1.8760 6.2782 2.3328 6.1984 2.3849 1.2479 1.9565 2.5502 2.3502 1.9571 1.4167 1.5942 1.9217 1.9738 2.6151 2.5763 2.3775 4.4139 2.7379 1.6969 3.3970 4.8592 2.0901 1.2419 1.4276 3.9009 1.3613 1.6684 1.3162 1.3351 1.7602 2.2655 2.1680 1.3298 2.4483 1.4940 1.3098 1.5069 10.1839 1.2788 1.4084 1.2659 3.7184 1.4363 1.2037 1.0839 1.1609 1.0798 1.0955 1.0961 1.1246 1.0910 6.1621 1.2195 3.2015 6.0221 6.0486 11.6915 1.0699 1.0687 1.0678 1.0669 1.0668 1.0359 1.0648 1.0911 1.0915 1.0911 1.0968 1.0889 1.0958 1.0976 1.1005 1.1005 1.0947 1.0873 1.0960 1.1031 0.0004 0.0011 0.0011 0.0030 0.0070 0.0089 0.0179 0.0242 0.0298 0.0349 0.0560 0.0610 0.1047 0.0848 0.0682 0.0242 0.1594 0.1139 0.0612 0.2995 0.1516 0.1952 0.1969 0.2150 0.2802 0.5688 0.2247 0.3312 0.3273 0.5753 0.7416 0.3594 0.8466 0.5807 0.7704 0.8286 0.9703 0.4261 2.4777 1.2411 2.3238 2.0092 1.6395 2.3920 2.4212 1.9971 1.5197 0.5067 1.4412 0.6674 1.2100 0.8501 1.0461 1.3847 0.9056 3.0579 1.1608 3.1183 1.3156 0.6964 1.1335 1.5065 1.4399 1.2135 0.8797 1.0186 1.2532 1.2884 1.7739 1.8183 1.7156 3.3139 2.0648 1.3015 2.6694 3.9340 1.7242 1.0364 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