Gaussian 09 GINC-KIMIK2030 CBGUSER 000209552 EM64L-G09RevD.01 12-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 262.20139999999986 0 1 AuxInfo=1/0/N:20,21,16,18,17,19,12,14,13,15,6,8,7,5,10,11,9,2,3,4,1/E:(1,2)(3,4,5,6)(7,8,9,10)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,21.1/rA:40O1NNNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s2s5;s2s6;s1s3s4;s4;s4;s10;s11;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s5;s6;s6;s7;s7;s8;s8;s2;s3;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31427.inp" -scrdir="/scratch/" chk=000209552.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000209552 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 16 14 14 14 12 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 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 9 7 8 29 5 9 30 9 10 11 6 7 22 8 23 24 25 26 27 28 12 14 13 15 16 31 17 32 18 33 19 34 20 35 21 36 20 37 21 38 39 40 1.2216 1.4952 1.4982 1.026 1.482 1.4014 1.0162 1.4336 1.4458 1.4514 1.5492 1.5593 1.122 1.5411 1.1024 1.1033 1.1118 1.1049 1.1048 1.1112 1.4085 1.4068 1.4049 1.4052 1.3959 1.0883 1.3965 1.0901 1.3952 1.0927 1.3964 1.0899 1.3979 1.0895 1.399 1.0901 1.3988 1.0899 1.399 1.0902 1.087 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 5 5 9 9 9 10 3 3 3 6 6 7 5 5 5 8 8 23 2 2 2 5 5 25 2 2 2 6 6 27 1 1 3 4 4 12 4 4 13 10 10 16 11 11 17 10 10 18 11 11 19 12 12 20 13 13 21 14 14 20 15 15 21 16 16 18 17 17 19 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 8 29 29 9 30 30 10 11 11 6 7 22 7 22 22 8 23 24 23 24 24 5 25 26 25 26 26 6 27 28 27 28 28 3 4 4 12 14 14 13 15 15 16 31 31 17 32 32 18 33 33 19 34 34 20 35 35 21 36 36 20 37 37 21 38 38 18 39 39 19 40 40 106.1648 109.4903 109.5689 119.78 117.1331 122.825 121.2463 121.0721 117.5201 111.433 110.0728 108.5263 105.6177 110.4894 110.6997 105.7124 112.3236 110.2096 111.7396 111.4213 105.5427 108.12 107.5109 111.7438 111.5241 111.6089 106.2861 107.6666 111.2085 107.5292 112.559 110.8358 106.9529 121.7544 121.8493 116.3934 119.0959 120.6014 120.2901 119.0743 120.0547 120.8709 119.3757 120.8997 119.7231 119.1407 120.1674 120.6901 119.3467 120.6021 120.0309 119.1514 120.3169 120.5296 120.633 119.4434 119.9228 120.3958 119.6524 119.9517 120.712 119.3756 119.9124 120.38 119.6582 119.9609 119.6383 120.2023 120.1585 120.0581 119.9729 119.9687 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 29 29 29 7 7 7 29 29 29 9 9 9 30 30 30 5 5 30 30 10 10 11 11 9 9 11 11 9 9 10 10 3 3 3 7 7 7 22 22 22 3 3 3 6 6 6 22 22 22 5 5 5 23 23 23 24 24 24 4 4 14 14 4 4 12 12 4 4 15 15 4 4 13 13 10 10 31 31 11 11 32 32 10 10 33 33 11 11 34 34 12 12 35 35 13 13 36 36 14 14 37 37 15 15 38 38 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 7 7 7 7 7 7 8 8 8 8 8 8 5 5 5 5 5 5 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 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 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 5 25 26 5 25 26 6 27 28 6 27 28 6 7 22 6 7 22 1 4 1 4 1 3 1 3 12 14 12 14 13 15 13 15 8 23 24 8 23 24 8 23 24 2 25 26 2 25 26 2 25 26 2 27 28 2 27 28 2 27 28 16 31 16 31 18 33 18 33 17 32 17 32 19 34 19 34 20 35 20 35 21 36 21 36 20 37 20 37 21 38 21 38 18 39 18 39 19 40 19 40 16 39 16 39 17 40 17 40 22.3173 -98.2161 145.5254 -95.8804 143.5862 27.3277 -26.9011 -150.6439 92.576 91.2445 -32.4983 -149.2784 117.1855 -125.983 -4.6945 -57.1018 59.7297 -178.9818 1.0052 -178.3866 174.9539 -4.4379 -5.1803 174.2109 170.0854 -10.5234 150.6674 -30.6194 -24.7605 153.9526 117.9008 -61.986 -66.6628 113.4504 112.5772 -9.5264 -126.9021 -6.9332 -129.0369 113.5875 -126.6864 111.21 -6.1657 -129.6938 -11.6997 107.0163 -9.2891 108.7051 -132.5789 110.3255 -131.6804 -12.9644 20.8718 143.7898 -96.4786 143.3495 -93.7326 25.9991 -98.8549 24.063 143.7947 178.0622 -2.3782 -0.655 178.9046 -178.374 3.2647 0.3238 -178.0375 -179.5397 0.9528 0.3462 -179.1613 179.258 -1.2693 -0.6267 178.846 0.3891 -179.9143 -179.1757 0.5208 0.1637 -179.8854 179.6685 -0.3805 0.279 -179.6752 178.6498 -1.3044 0.4001 -179.9522 -179.0714 0.5762 0.2054 179.8519 -179.4897 0.1568 -0.387 179.8369 179.6621 -0.1139 -0.5445 179.8088 179.4095 -0.2373 0.1006 179.8767 -179.546 0.2301 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 233 240 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 40 40 40 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= 13530 NPrTT= 69133 LenC2= 11891 LenP2D= 37856. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 8.04D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 0.00162136 0.00000094 0.00000049 0.00000001 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 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 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 2.39550 2.80748 2.82026 1.94751 2.77766 2.62754 1.93092 2.70615 2.72876 2.73750 2.96433 2.98622 2.08184 2.94537 2.08559 2.08945 2.09561 2.08417 2.08413 2.09343 2.68439 2.68394 2.67979 2.68123 2.66655 2.06846 2.66812 2.06921 2.66592 2.06198 2.67030 2.06980 2.67061 2.07093 2.67496 2.07022 2.67264 2.07099 2.67330 2.07022 2.06985 2.06984 1.83018 1.94123 1.93438 2.12411 2.06856 2.09035 2.11757 2.10553 2.05989 1.99103 1.94188 1.83991 1.81355 1.92701 1.95373 1.82055 1.94157 1.91547 1.98637 1.91729 1.88204 1.88259 1.90620 1.93631 1.89778 1.96354 1.87666 1.83941 1.93116 1.89650 1.98602 1.92922 1.88026 2.13647 2.14260 2.00404 2.07775 2.12374 2.08140 2.09210 2.10150 2.08946 2.10027 2.09155 2.09136 2.09478 2.07900 2.10938 2.09161 2.09220 2.09904 2.09450 2.08206 2.10660 2.10322 2.08226 2.09767 2.09955 2.08831 2.09530 2.11186 2.07768 2.09364 2.09890 2.08821 2.09598 2.07794 2.10251 2.10273 2.08904 2.09707 2.09707 0.51239 -1.54738 2.67023 -1.57942 2.64400 0.57842 -0.66299 -2.81716 1.40505 1.43339 -0.72078 -2.78176 1.89912 -2.33933 -0.21790 -1.22290 0.82184 2.94327 -0.03751 3.11772 3.08427 -0.04369 -0.17830 2.94960 2.94156 -0.21373 2.60369 -0.56416 -0.51672 2.59861 2.05393 -1.10430 -1.10869 2.01626 1.88478 -0.26381 -2.34516 -0.23269 -2.38127 1.82056 -2.33039 1.80421 -0.27714 -2.31229 -0.24711 1.82966 -0.16228 1.90289 -2.30352 1.91724 -2.30077 -0.22399 0.55268 2.67155 -1.49332 2.67183 -1.49249 0.62583 -1.49931 0.61956 2.73787 3.10911 -0.03542 -0.00687 3.13179 -3.11674 0.05213 -0.00146 -3.11577 3.12961 -0.00380 0.00455 -3.12886 -3.14093 -0.00758 -0.01595 3.11740 0.00862 3.14121 -3.13003 0.00256 0.00789 -3.13993 3.14115 -0.00667 0.00819 -3.13679 3.12240 -0.02259 0.01500 -3.14097 -3.11824 0.00898 -0.00194 3.13603 -3.13445 0.00352 -0.00890 3.13794 3.13895 0.00260 -0.00649 3.13872 3.13852 0.00055 -0.00257 3.13378 -3.12972 0.00662 0.00008 0.00000 0.00001 0.00003 0.00001 -0.00003 0.00002 0.00007 0.00005 -0.00003 0.00006 0.00005 0.00005 -0.00003 0.00002 -0.00001 0.00000 0.00002 0.00002 -0.00003 0.00000 0.00006 -0.00001 -0.00002 -0.00002 0.00001 -0.00001 0.00002 -0.00003 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00005 0.00001 0.00001 0.00001 0.00003 0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00017 -0.00006 -0.00011 0.00003 0.00000 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00003 0.00001 0.00001 -0.00003 0.00000 0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00007 0.00010 -0.00003 -0.00009 0.00011 -0.00001 0.00000 -0.00003 0.00003 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00003 -0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00003 0.00002 -0.00010 -0.00010 -0.00009 -0.00006 -0.00006 -0.00005 0.00000 0.00000 -0.00004 -0.00004 -0.00004 -0.00004 -0.00005 -0.00005 0.00000 0.00000 0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00005 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00004 -0.00001 0.00002 0.00000 0.00001 0.00004 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00061 0.00011 0.00031 0.00010 -0.00002 -0.00056 0.00014 0.00015 -0.00010 -0.00027 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-0.00024 -0.00040 -0.00064 0.00007 0.00034 0.00041 0.00020 -0.00041 -0.00029 0.00010 -0.00009 -0.00011 0.00040 -0.00001 -0.00054 -0.00002 -0.00009 -0.00005 0.00041 0.00029 0.00022 -0.00039 -0.00019 -0.00008 0.00024 0.00018 -0.00032 0.00038 -0.00006 -0.00034 0.00057 -0.00024 -0.00005 0.00002 0.00003 0.00023 -0.00008 -0.00015 0.00009 -0.00006 -0.00003 0.00000 0.00011 -0.00012 0.00001 -0.00001 0.00000 -0.00006 -0.00012 0.00017 -0.00012 -0.00004 0.00016 0.00017 -0.00025 0.00008 -0.00006 -0.00011 0.00017 -0.00011 0.00007 0.00004 0.00004 -0.00004 0.00000 -0.00009 0.00029 0.00000 0.00009 0.00047 0.00018 -0.00027 -0.00009 0.00003 -0.00062 -0.00044 -0.00032 0.00067 0.00082 0.00057 0.00005 0.00020 -0.00005 -0.00008 -0.00013 0.00057 0.00052 0.00020 0.00025 0.00034 0.00039 -0.00019 -0.00037 -0.00033 -0.00051 0.00005 0.00011 0.00020 0.00026 -0.00010 0.00017 0.00017 -0.00010 0.00017 0.00017 0.00005 0.00032 0.00032 0.00054 0.00019 0.00077 0.00007 -0.00029 0.00029 0.00034 -0.00002 0.00056 0.00008 -0.00029 0.00007 -0.00005 -0.00043 -0.00007 0.00016 -0.00022 0.00014 -0.00003 0.00001 0.00013 0.00017 -0.00001 -0.00002 -0.00018 -0.00019 0.00003 -0.00001 -0.00003 -0.00007 -0.00005 0.00001 0.00001 0.00007 0.00001 -0.00001 -0.00002 -0.00005 0.00003 0.00004 0.00007 0.00008 0.00009 0.00008 0.00011 0.00010 0.00001 0.00006 -0.00005 0.00000 -0.00010 -0.00001 -0.00008 0.00002 -0.00001 -0.00005 -0.00002 -0.00006 0.00005 -0.00004 0.00006 -0.00004 -0.00001 0.00003 -0.00006 -0.00002 2.39610 2.80759 2.82056 1.94762 2.77764 2.62699 1.93106 2.70631 2.72866 2.73722 2.96457 2.98654 2.08232 2.94473 2.08573 2.08930 2.09541 2.08428 2.08429 2.09306 2.68462 2.68400 2.67974 2.68108 2.66630 2.06854 2.66799 2.06933 2.66582 2.06203 2.67024 2.06992 2.67072 2.07099 2.67505 2.07025 2.67260 2.07106 2.67340 2.07024 2.06989 2.06986 1.83031 1.94090 1.93431 2.12444 2.06919 2.08940 2.11821 2.10529 2.05949 1.99039 1.94195 1.84025 1.81396 1.92721 1.95332 1.82026 1.94166 1.91538 1.98625 1.91769 1.88204 1.88205 1.90618 1.93622 1.89772 1.96395 1.87695 1.83962 1.93077 1.89631 1.98595 1.92946 1.88045 2.13615 2.14298 2.00398 2.07741 2.12431 2.08117 2.09205 2.10153 2.08949 2.10050 2.09147 2.09121 2.09487 2.07894 2.10935 2.09161 2.09232 2.09893 2.09452 2.08205 2.10659 2.10317 2.08214 2.09784 2.09943 2.08827 2.09547 2.11204 2.07743 2.09371 2.09885 2.08810 2.09615 2.07784 2.10257 2.10277 2.08908 2.09703 2.09707 0.51229 -1.54709 2.67023 -1.57934 2.64446 0.57860 -0.66325 -2.81725 1.40508 1.43277 -0.72122 -2.78208 1.89979 -2.33851 -0.21733 -1.22285 0.82204 2.94322 -0.03759 3.11759 3.08483 -0.04318 -0.17810 2.94985 2.94190 -0.21334 2.60349 -0.56453 -0.51705 2.59810 2.05398 -1.10419 -1.10850 2.01652 1.88468 -0.26364 -2.34499 -0.23278 -2.38111 1.82073 -2.33033 1.80453 -0.27682 -2.31174 -0.24693 1.83043 -0.16222 1.90260 -2.30323 1.91758 -2.30079 -0.22343 0.55276 2.67126 -1.49325 2.67177 -1.49292 0.62576 -1.49916 0.61934 2.73802 3.10909 -0.03541 -0.00674 3.13195 -3.11674 0.05212 -0.00164 -3.11597 3.12964 -0.00380 0.00451 -3.12893 -3.14098 -0.00757 -0.01594 3.11747 0.00863 3.14120 -3.13005 0.00251 0.00792 -3.13989 3.14123 -0.00659 0.00828 -3.13670 3.12250 -0.02249 0.01501 -3.14090 -3.11829 0.00898 -0.00205 3.13602 -3.13453 0.00354 -0.00891 3.13789 3.13893 0.00254 -0.00643 3.13868 3.13859 0.00051 -0.00258 3.13381 -3.12978 0.00660 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000169 0.000030 0.007121 0.001621 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.126778e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 9 7 8 29 5 9 30 9 10 11 6 7 22 8 23 24 25 26 27 28 12 14 13 15 16 31 17 32 18 33 19 34 20 35 21 36 20 37 21 38 39 40 1.2676 1.4857 1.4924 1.0306 1.4699 1.3904 1.0218 1.432 1.444 1.4486 1.5687 1.5802 1.1017 1.5586 1.1036 1.1057 1.1089 1.1029 1.1029 1.1078 1.4205 1.4203 1.4181 1.4188 1.4111 1.0946 1.4119 1.095 1.4107 1.0912 1.4131 1.0953 1.4132 1.0959 1.4155 1.0955 1.4143 1.0959 1.4146 1.0955 1.0953 1.0953 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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|-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 7 7 8 5 5 9 9 9 10 3 3 3 6 6 7 5 5 5 8 8 23 2 2 2 5 5 25 2 2 2 6 6 27 1 1 3 4 4 12 4 4 13 10 10 16 11 11 17 10 10 18 11 11 19 12 12 20 13 13 21 14 14 20 15 15 21 16 16 18 17 17 19 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 8 29 29 9 30 30 10 11 11 6 7 22 7 22 22 8 23 24 23 24 24 5 25 26 25 26 26 6 27 28 27 28 28 3 4 4 12 14 14 13 15 15 16 31 31 17 32 32 18 33 33 19 34 34 20 35 35 21 36 36 20 37 37 21 38 38 18 39 39 19 40 40 104.8617 111.2241 110.8317 121.7026 118.5196 119.7684 121.3279 120.6381 118.0227 114.0779 111.2616 105.4189 103.909 110.4094 111.9407 104.3099 111.2435 109.7481 113.8103 109.8526 107.833 107.8645 109.2172 110.9424 108.7346 112.5024 107.5245 105.3903 110.6474 108.6617 113.7907 110.5361 107.7312 122.4107 122.7617 114.8228 119.046 121.6815 119.2556 119.8684 120.4072 119.7175 120.3369 119.8369 119.826 120.0221 119.1177 120.8584 119.8406 119.8745 120.2664 120.0061 119.2931 120.6991 120.5058 119.3046 120.1876 120.2954 119.6516 120.0521 121.0009 119.0423 119.9565 120.2581 119.6457 120.091 119.0574 120.4649 120.4773 119.693 120.1533 120.153 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 29 29 29 7 7 7 29 29 29 9 9 9 30 30 30 5 5 30 30 10 10 11 11 9 9 11 11 9 9 10 10 3 3 3 7 7 7 22 22 22 3 3 3 6 6 6 22 22 22 5 5 5 23 23 23 24 24 24 4 4 14 14 4 4 12 12 4 4 15 15 4 4 13 13 10 10 31 31 11 11 32 32 10 10 33 33 11 11 34 34 12 12 35 35 13 13 36 36 14 14 37 37 15 15 38 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 7 7 7 7 7 7 8 8 8 8 8 8 5 5 5 5 5 5 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 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 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 5 25 26 5 25 26 6 27 28 6 27 28 6 7 22 6 7 22 1 4 1 4 1 3 1 3 12 14 12 14 13 15 13 15 8 23 24 8 23 24 8 23 24 2 25 26 2 25 26 2 25 26 2 27 28 2 27 28 2 27 28 16 31 16 31 18 33 18 33 17 32 17 32 19 34 19 34 20 35 20 35 21 36 21 36 20 37 20 37 21 38 21 38 18 39 18 39 19 40 19 40 16 39 16 39 17 40 17 29.3576 -88.6583 152.9927 -90.4944 151.4898 33.1408 -37.9863 -161.4113 80.5035 82.1271 -41.2979 -159.3831 108.8116 -134.0335 -12.4848 -70.0668 47.0881 168.6369 -2.1493 178.6321 176.7154 -2.5033 -10.2159 168.9997 168.5388 -12.2456 149.1803 -32.3242 -29.6059 148.8895 117.6815 -63.272 -63.5235 115.523 107.9899 -15.1151 -134.3678 -13.3319 -136.4369 104.3104 -133.5213 103.3737 -15.8791 -132.4843 -14.1585 104.8319 -9.2982 109.0276 -131.982 109.8499 -131.8243 -12.8339 31.6661 153.0686 -85.561 153.0844 -85.5131 35.8573 -85.9043 35.4982 156.8687 178.139 -2.0294 -0.3935 179.4381 -178.576 2.9871 -0.0836 -178.5206 179.3136 -0.2175 0.2605 -179.2706 -179.962 -0.4341 -0.9141 178.6138 0.494 179.9782 -179.3377 0.1466 0.4521 -179.9048 179.9749 -0.3821 0.4694 -179.7248 178.9001 -1.294 0.8595 -179.9643 -178.6618 0.5145 -0.1113 179.6814 -179.591 0.2017 -0.51 179.7906 179.8484 0.149 -0.3717 179.8356 179.8242 0.0315 -0.1473 179.5522 -179.3198 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 262.20139999999986 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2.854963 0.000000 4.071603 2.892752 3.361310 5.402886 2.203480 1.105688 3.101156 2.195986 4.119335 6.429281 6.011891 7.769885 6.638196 6.386030 6.431016 8.864263 7.552287 7.684753 7.362505 8.838122 7.881283 2.344004 1.785494 0.000000 4.487965 2.126379 2.507523 4.533526 2.202865 3.133103 1.108947 2.845148 3.744367 5.942421 4.333180 6.795743 5.229487 6.731673 3.836597 8.170374 5.637362 8.114033 4.369410 8.762902 5.258601 3.015247 3.768130 3.966607 0.000000 4.352302 2.143559 3.171316 5.210399 2.246681 3.330749 1.102893 3.302861 4.097895 6.461336 5.430001 7.411848 6.530363 7.031157 4.990565 8.691015 7.148562 8.365422 5.771582 9.124700 6.815405 2.424727 4.267044 3.705480 1.784010 0.000000 6.050363 2.145790 4.478286 6.741220 3.432477 2.243322 3.324849 1.102876 5.680197 7.997540 6.854721 9.202108 7.261022 8.243925 7.009927 10.440121 7.776292 9.609989 7.531111 10.633836 7.901927 4.124462 2.806502 2.459835 3.875997 4.139731 0.000000 5.513280 2.124277 3.472831 5.602831 2.931634 2.206335 2.762233 1.107795 4.802518 6.951836 5.425707 8.015871 5.736126 7.443768 5.510622 9.321196 6.099504 8.836193 5.876106 9.696764 6.163634 3.947588 2.474518 3.088215 2.812614 3.819090 1.785420 0.000000 5.632719 1.030580 4.286377 6.643142 2.949920 2.820280 2.092325 2.093642 5.429007 7.925610 6.850263 9.050847 7.658539 8.288310 6.656800 10.321489 8.222886 9.660131 7.290733 10.605415 8.053404 3.327440 3.879394 2.893278 2.955075 2.324331 2.356234 2.969983 0.000000 3.235616 3.727123 1.021801 2.533237 2.153791 2.954419 2.753038 3.482210 2.094799 3.961698 2.353147 4.901077 3.111213 4.765124 2.591466 6.255581 3.864497 6.148060 3.452763 6.796054 4.008379 2.978072 2.875977 3.943363 2.351507 3.551165 4.543240 3.189184 4.568148 0.000000 4.665917 8.333857 4.900884 2.684768 6.296849 7.357939 7.028340 8.237944 4.016181 2.182474 2.576708 1.094581 3.056896 3.444022 3.059356 2.173856 3.841706 3.911047 3.853619 3.441055 4.192149 6.414925 7.031297 8.076764 6.547521 7.306821 9.278177 7.954016 9.045854 4.796140 0.000000 4.748825 7.220859 4.061437 2.689079 5.434236 5.815039 6.360899 6.574496 3.752027 3.003083 2.172811 3.355541 1.094977 3.801702 3.440334 4.336956 2.185958 4.690971 3.923463 4.928453 3.449396 5.953122 5.096035 6.660228 5.898602 7.103535 7.446678 6.047571 8.062803 3.615555 3.381985 0.000000 2.339685 7.235439 3.955576 2.737380 4.783749 5.307038 6.236636 6.747628 2.736319 2.179831 4.083851 3.441011 4.600908 1.091154 5.223816 3.918423 6.012575 2.175438 6.501675 3.445840 6.838723 4.478003 4.827522 5.521701 6.428387 6.601626 7.515212 6.901977 7.638959 4.549038 4.348003 4.144767 0.000000 3.999743 5.578785 3.052386 2.704012 4.138931 5.471059 4.217876 5.917080 3.054510 3.735414 2.175663 3.949422 3.441651 4.997394 1.095293 5.302357 3.922991 6.113981 2.185573 6.256431 3.448292 4.476308 5.584050 6.301387 3.543074 4.381245 7.019934 5.675964 6.309010 2.809235 3.379390 4.337399 5.293871 0.000000 6.125443 10.560001 6.998507 4.636549 8.328145 9.300231 9.253585 10.372473 5.860860 3.444062 4.907917 2.169303 5.079975 3.923264 5.550356 1.095890 5.850849 3.434622 6.273378 2.180757 6.410843 8.255701 8.870892 9.871045 8.900197 9.476110 11.360974 10.161337 11.195667 7.049616 2.491881 4.975497 5.014241 5.789053 0.000000 6.854697 8.020866 5.554944 4.652241 6.850646 7.198652 7.308087 7.470267 5.676805 5.174660 3.441739 5.079854 2.173494 6.208945 3.923391 6.034090 1.095511 7.009098 3.441158 6.942849 2.181060 7.606541 6.578433 8.211131 6.535488 8.097589 8.318382 6.647117 8.998739 4.735434 4.595474 2.515556 6.621729 5.018454 6.308979 0.000000 4.604979 9.716142 6.370680 4.663861 7.251087 7.778860 8.666776 9.232889 5.067939 3.437468 5.838595 3.912396 6.131000 2.166177 6.978282 3.432945 7.455101 1.095921 8.168999 2.179269 8.381228 6.859086 7.248917 7.917664 8.811801 8.942940 9.973059 9.360010 10.092869 6.882034 5.006931 5.518828 2.492869 7.076878 4.345455 7.904614 0.000000 6.351967 6.554490 4.851127 4.660217 5.857046 6.904241 5.518786 6.874612 5.234321 5.637263 3.443165 5.502628 3.924055 7.010271 2.174470 6.776760 3.441540 8.040388 1.095513 7.954245 2.180689 6.499002 6.946909 7.903929 4.496886 5.832127 7.914372 6.286586 7.441490 4.135883 4.607947 5.018929 7.396780 2.514159 6.987255 4.348947 9.069480 0.000000 6.120757 11.158156 7.589348 5.384656 8.729384 9.491430 9.946884 10.806065 6.275905 3.941293 6.171001 3.445780 6.339780 3.450670 7.126694 2.183247 7.412728 2.184347 8.102690 1.095317 8.233305 8.452750 8.979037 9.826663 9.852156 10.175559 11.674085 10.766910 11.657067 7.889105 4.346531 5.873110 4.349848 7.291168 2.519618 7.796666 2.517089 8.928926 0.000000 7.478732 7.725608 5.863876 5.379415 7.021977 7.663140 6.954967 7.600641 6.238777 6.183646 3.930833 5.950659 3.444399 7.482631 3.444462 7.077552 2.181982 8.400603 2.181188 8.235909 1.095312 7.826863 7.376147 8.743917 5.949122 7.570644 8.527597 6.753004 8.723302 4.943888 5.109014 4.355895 7.918051 4.354690 7.209147 2.514337 9.408139 2.514106 9.141269 0.000000 0.4378650 0.2017305 0.1517065 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= 239 239 239 239 240 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 13530 NPrTT= 69133 LenC2= 11899 LenP2D= 37830. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 8.45D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 240 240 240 240 240 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -897.096057911986 -897.019121290661 0.076936621325 -897.358154350666 -0.339033060005 -897.362220557627 -0.004066206961 -897.454019726475 -0.091799168848 -897.489466704843 -0.035446978368 -897.490212663338 -0.000745958495 -897.490385606206 -0.000172942868 -897.490397183311 -0.000011577104 -897.490439679773 -0.000042496462 -897.490439574653 0.000000105120 -897.490440175977 -0.000000601324 -897.490440333851 -0.000000157874 -897.490440384029 -0.000000050178 -897.490440385652 -0.000000001623 -897.490440385821 -0.000000000169 -897.490440385841 -0.000000000020 -897.490440385841 0.000000000000 -897.490440386 18 8.935872448634e+02 -5.297927693631e+03 1.902323089460e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604244. IVT= 206118 IEndB= 206118 NGot= 939524096 MDV= 462638853 LenX= 462638853 LenY= 462576908 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.12591176e-01 9.23693809e-01 -7.18720903e-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 8 7 7 7 6 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 0.000066148 -0.060818815 0.021347179 -0.000023011 -0.010811048 0.000549341 -0.004568228 -0.013548639 0.004925309 0.000864399 0.006150349 0.000876628 -0.011663107 -0.000404527 0.003100835 0.002172686 -0.007896325 -0.007303047 0.007928681 0.009989336 0.003668311 0.006158591 0.012788590 -0.001772518 0.003115010 0.056975148 -0.018442071 0.017316733 0.005615272 -0.002214831 0.002640438 -0.018981949 0.001727085 0.002146975 0.004577011 0.001019285 -0.002218546 -0.003634812 -0.003335902 0.007039433 -0.008243597 -0.004221829 0.001394718 -0.003968084 0.004834935 -0.008143807 0.005747178 0.002638977 -0.005016180 0.004044038 -0.010368416 -0.001967751 -0.008675981 -0.001472259 0.005182546 0.008543963 0.007490618 -0.010224766 -0.004514386 0.000996403 0.000985419 0.011500170 -0.001603052 -0.003293280 0.013724325 -0.005143275 -0.002745741 0.001086964 0.000869507 0.002191279 -0.001452583 0.001325249 -0.004671519 -0.003763757 -0.002239996 0.002581583 0.000150105 -0.000757548 0.001078381 0.001294188 0.002072616 -0.000948638 -0.002512635 -0.000823324 0.004541556 -0.002179945 0.001644298 -0.003095232 0.004100398 -0.000352907 0.001638894 0.003416890 0.000382207 -0.000578723 -0.003016744 -0.001021344 -0.001645472 0.002238564 0.000018461 0.000594768 -0.002535754 0.002330006 -0.003241246 0.002654979 0.001374684 -0.001139844 0.001471214 -0.003301150 -0.000504363 -0.003845285 -0.001053652 0.001334005 0.002441658 0.002497895 -0.005506274 -0.002124565 0.000548759 0.000223488 0.004419086 -0.000811465 0.060818815 0.009575078 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -897.501058421290 -897.501058879252 -0.000000457962 -897.500913610700 0.000145268552 -897.500913882898 -0.000000272199 -897.500913841326 0.000000041572 -897.500914035793 -0.000000194467 -897.500914057230 -0.000000021437 -897.500914057474 -0.000000000244 -897.500914057628 -0.000000000154 -897.500914057610 0.000000000018 -897.500914058 10 8.929390509229e+02 -5.282758347653e+03 1.895058588703e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604244. IVT= 206118 IEndB= 206118 NGot= 939524096 MDV= 462638853 LenX= 462638853 LenY= 462576908 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.724111 -14.040248 -14.018676 -13.983631 -10.022215 -9.961578 -9.946164 -9.936024 -9.924387 -9.923788 -9.923295 -9.922781 -9.922700 -9.921176 -9.920558 -9.901127 -9.899630 -9.898979 -9.896893 -9.894813 -9.894647 -0.956086 -0.872934 -0.849893 -0.824828 -0.787990 -0.762491 -0.694479 -0.691588 -0.687451 -0.669068 -0.662809 -0.648952 -0.582277 -0.568911 -0.560806 -0.551035 -0.540311 -0.527423 -0.519801 -0.499061 -0.479847 -0.457938 -0.453086 -0.438366 -0.428751 -0.422927 -0.406094 -0.396887 -0.390625 -0.389874 -0.384566 -0.382105 -0.372110 -0.365392 -0.349394 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57.381623 57.381375 80.073675 80.074047 80.070717 105.845050 8.929390509229D+02 PT14350.900S 2017-11-12T04:51:03.000+01:00 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 O N N N C 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 -0.261277 -0.251825 -0.443601 -0.371049 -0.051009 -0.469286 -0.499281 -0.456134 0.237684 0.405201 0.293987 -0.373491 -0.358109 -0.342814 -0.381213 -0.229652 -0.206112 -0.236401 -0.210409 -0.257840 -0.246735 0.283772 0.233262 0.228120 0.220855 0.235494 0.231719 0.216027 0.257234 0.319789 0.261052 0.271358 0.283475 0.274676 0.226442 0.235222 0.228266 0.236577 0.229579 0.236448 0.00000 -9.96158 -9.94616 -9.93602 -9.92439 -9.92379 -9.92330 -9.92278 -9.92270 -9.92118 -9.92056 -9.90113 -9.89963 -9.89898 -9.89689 -9.89481 -9.89465 -0.95609 -0.87293 -0.84989 -0.82483 -0.78799 -0.76249 -0.69448 -0.69159 -0.68745 -0.66907 -0.66281 -0.64895 -0.58228 -0.56891 -0.56081 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13250 0.85921 0.97007 0.85818 1.29443 1.02496 1.06832 0.44489 0.24463 0.38917 1.15946 0.83090 0.84729 0.73782 0.97723 1.14987 0.88943 0.20187 0.37138 0.06858 1.15912 0.83118 0.81974 0.71868 0.94920 1.01384 1.15962 0.11604 0.21628 0.44795 1.15910 0.83106 0.80496 0.77932 0.94707 0.94850 1.20560 0.14590 0.09449 0.44491 1.17439 0.81410 0.73392 0.55537 0.78788 0.90369 0.88891 -0.02826 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0.75546 0.53036 0.90831 0.92094 0.77434 -0.03313 0.15168 0.22742 1.17442 0.81415 0.75602 0.52644 0.78267 0.91785 0.90248 0.22209 0.03643 0.07663 1.17440 0.81418 0.75358 0.53174 0.92854 0.89614 0.78260 0.12784 0.02613 0.22029 1.17442 0.81417 0.75542 0.54167 0.77803 0.93848 0.88480 0.19788 0.13777 0.01951 0.51277 0.21244 0.51140 0.26046 0.51409 0.26553 0.51497 0.27289 0.51577 0.24725 0.51648 0.24350 0.51581 0.27030 0.50639 0.23421 0.49181 0.18795 0.51530 0.23063 0.51277 0.22196 0.51142 0.21244 0.51265 0.21935 0.51632 0.26055 0.51501 0.25270 0.51615 0.25957 0.51497 0.25127 0.51601 0.25755 0.51504 0.25120 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 O N N N C 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 -0.286359 -0.233846 -0.431661 -0.360905 -0.041137 -0.448578 -0.503425 -0.469415 0.229859 0.407261 0.268761 -0.367635 -0.342977 -0.341436 -0.361256 -0.223180 -0.206477 -0.223931 -0.209175 -0.255447 -0.242153 0.274788 0.228140 0.220387 0.212133 0.236978 0.240017 0.213892 0.259402 0.320246 0.254071 0.265270 0.276140 0.268002 0.223124 0.232289 0.224281 0.233755 0.226438 0.233760 0.00000 2.76451741e-01 1.08950717e+00 -6.74577198e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7027 2.7693 -1.7146 3.3320 -119.1350 -118.5762 -120.9848 -8.3432 1.1107 4.3210 0.4303 0.9891 -1.4195 -8.3432 1.1107 4.3210 -82.6027 67.5401 2.9992 -19.5521 -72.3075 8.1645 4.2890 25.6559 -16.8039 -0.3493 -6273.8175 -2528.5289 -610.3296 -401.7570 60.4646 -36.6606 118.9296 182.3398 87.7959 -1448.6979 -1152.1352 -552.7757 29.7953 93.7251 -73.9976 0 -897.5009141 7.112E-9 3.678E-5 0.3199435,0.735392,-1.0553356,-6.202942,0.8257965,3.212565 C01 [X(C17H19N3O1)] 0.2764517 1.0895072 -0.6745772 @ 0.000065249 -0.000072125 0.000046185 -0.000122685 -0.000055455 0.000000554 -0.000043201 -0.000043669 0.000140263 -0.000000149 0.000032373 0.000001003 -0.000038438 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-0.000013178 -0.000003174 -0.000016327 -0.000012711 -0.000012499 0.000004751 -0.000002768 -0.000006070 0.000017313 -0.000008966 0.000011531 -0.000001996 0.000005452 0.000000306 -0.000017965 -0.000004144 -0.000006205 -0.000010474 -0.000001987 0.000001131 0.000007646 -0.000014036 -0.000002318 -0.000003811 0.000000925 0.000005017 -0.000006891 262.20139999999986 AuxInfo=1/0/N:20,21,16,18,17,19,12,14,13,15,6,8,7,5,10,11,9,2,3,4,1/E:(1,2)(3,4,5,6)(7,8,9,10)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,21.1/rA:40O1NNNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s2s5;s2s6;s1s3s4;s4;s4;s10;s11;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s5;s6;s6;s7;s7;s8;s8;s2;s3;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000209552 EM64L-G09RevD.01 12-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C17H19N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.20139999999986 0 1 AuxInfo=1/0/N:20,21,16,18,17,19,12,14,13,15,6,8,7,5,10,11,9,2,3,4,1/E:(1,2)(3,4,5,6)(7,8,9,10)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,21.1/rA:40O1NNNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s2s5;s2s6;s1s3s4;s4;s4;s10;s11;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s5;s6;s6;s7;s7;s8;s8;s2;s3;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-637.inp" -scrdir="/scratch/" chk=000209552-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000209552 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 16 14 14 14 12 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 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000408 0.000076 0.091083 0.027250 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.439037e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1597.2597933783 248 580 248 75 75 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 40 40 40 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 0 262.20139999999986 AuxInfo=1/0/N:20,21,16,18,17,19,12,14,13,15,6,8,7,5,10,11,9,2,3,4,1/E:(1,2)(3,4,5,6)(7,8,9,10)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,21.1/rA:40O1NNNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s2s5;s2s6;s1s3s4;s4;s4;s10;s11;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s5;s6;s6;s7;s7;s8;s8;s2;s3;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.305418 0.000000 2.330162 3.618299 0.000000 2.371147 5.979722 2.378205 0.000000 2.848354 2.478855 1.469874 3.760719 0.000000 3.836619 2.427195 2.550018 4.717854 1.568658 0.000000 4.164077 1.485654 2.518388 4.774576 1.580241 2.479837 0.000000 5.182943 1.492416 3.443032 5.740779 2.469536 1.558622 2.360475 0.000000 1.267643 4.886466 1.390437 1.432034 2.498376 3.551312 3.699040 4.706997 0.000000 2.880930 7.328518 3.718039 1.443998 4.994247 5.882274 6.114111 7.044059 2.507221 0.000000 3.667746 6.033269 2.767003 1.448621 4.225222 5.129273 4.889112 5.818073 2.502716 2.479755 0.000000 4.168241 8.402859 4.831570 2.468766 6.179418 7.156767 7.122771 8.206240 3.732563 1.420520 2.887241 0.000000 4.715796 6.772565 3.712446 2.481038 5.131469 5.707424 5.833384 6.309941 3.571999 3.125181 1.418083 3.345444 0.000000 2.865602 7.808182 4.315627 2.501309 5.361081 6.046939 6.695209 7.398142 3.011587 1.420277 3.739319 2.450924 4.221560 0.000000 4.301694 5.822745 3.112184 2.488421 4.389212 5.505492 4.598702 5.923900 3.170059 3.544221 1.418844 3.696871 2.453346 4.875558 0.000000 5.125722 9.716288 6.121071 3.766074 7.415436 8.337709 8.440084 9.477189 4.923155 2.456391 4.268817 1.411076 4.530460 2.827422 5.081536 0.000000 5.995726 7.260472 4.673934 3.773989 6.008393 6.534921 6.425370 6.848442 4.789951 4.442078 2.451122 4.398182 1.411910 5.599512 2.827888 5.512903 0.000000 4.135456 9.206848 5.721433 3.783109 6.748764 7.410445 8.080625 8.789236 4.399694 2.449768 4.880342 2.816507 5.208264 1.410743 5.986137 2.437000 6.508151 0.000000 5.675220 6.374722 4.207835 3.779969 5.382027 6.350377 5.323021 6.483859 4.496705 4.749942 2.452581 4.678543 2.828563 6.109912 1.413064 5.982048 2.447204 7.149628 0.000000 5.123520 10.085657 6.505349 4.289379 7.671224 8.459326 8.872562 9.746792 5.203389 2.845979 5.107307 2.452128 5.348979 2.458804 6.086166 1.413228 6.483134 1.414301 7.109760 0.000000 6.402186 7.077206 4.881579 4.284109 6.118399 6.825213 6.200328 6.927893 5.168697 5.117750 2.835522 4.976129 2.452268 6.417183 2.452050 6.173180 1.415527 7.378301 1.414649 7.286631 0.000000 2.343718 3.164778 2.057971 3.919986 1.101660 2.208988 2.238699 3.310765 2.508269 4.949344 4.686786 6.177698 5.719323 5.127688 4.893548 7.309686 6.729767 6.446668 6.039330 7.436029 6.870387 0.000000 3.827638 3.382621 2.605657 4.402749 2.221101 1.103645 3.348533 2.244156 3.434972 5.477840 4.802335 6.766970 5.153384 5.570847 5.425989 7.895317 6.025549 6.902844 6.250844 7.965419 6.524282 2.854962 0.000000 4.071603 2.892752 3.361309 5.402886 2.203480 1.105687 3.101157 2.195985 4.119335 6.429281 6.011891 7.769886 6.638195 6.386030 6.431016 8.864264 7.552287 7.684753 7.362505 8.838122 7.881283 2.344004 1.785494 0.000000 4.487965 2.126379 2.507523 4.533526 2.202865 3.133103 1.108946 2.845148 3.744367 5.942421 4.333181 6.795744 5.229487 6.731673 3.836598 8.170375 5.637362 8.114034 4.369410 8.762903 5.258601 3.015247 3.768130 3.966607 0.000000 4.352302 2.143559 3.171316 5.210399 2.246681 3.330749 1.102893 3.302860 4.097895 6.461336 5.430001 7.411848 6.530362 7.031157 4.990565 8.691015 7.148562 8.365421 5.771581 9.124700 6.815405 2.424727 4.267044 3.705480 1.784009 0.000000 6.050364 2.145791 4.478286 6.741220 3.432477 2.243322 3.324850 1.102877 5.680198 7.997540 6.854721 9.202108 7.261022 8.243924 7.009927 10.440122 7.776292 9.609989 7.531111 10.633837 7.901927 4.124462 2.806502 2.459834 3.875998 4.139731 0.000000 5.513280 2.124278 3.472831 5.602831 2.931633 2.206335 2.762233 1.107795 4.802519 6.951837 5.425708 8.015872 5.736126 7.443767 5.510622 9.321197 6.099504 8.836193 5.876106 9.696765 6.163635 3.947588 2.474518 3.088214 2.812615 3.819090 1.785420 0.000000 5.632718 1.030579 4.286377 6.643141 2.949919 2.820279 2.092324 2.093641 5.429007 7.925609 6.850262 9.050847 7.658538 8.288309 6.656800 10.321489 8.222885 9.660130 7.290732 10.605414 8.053404 3.327440 3.879393 2.893277 2.955075 2.324331 2.356234 2.969982 0.000000 3.235616 3.727122 1.021802 2.533237 2.153791 2.954420 2.753038 3.482209 2.094800 3.961699 2.353147 4.901077 3.111213 4.765124 2.591466 6.255582 3.864497 6.148061 3.452762 6.796055 4.008379 2.978072 2.875977 3.943363 2.351506 3.551164 4.543241 3.189184 4.568147 0.000000 4.665917 8.333856 4.900884 2.684768 6.296849 7.357939 7.028340 8.237944 4.016180 2.182473 2.576708 1.094582 3.056896 3.444021 3.059356 2.173857 3.841707 3.911047 3.853619 3.441055 4.192149 6.414924 7.031297 8.076764 6.547521 7.306820 9.278177 7.954016 9.045853 4.796140 0.000000 4.748825 7.220859 4.061437 2.689079 5.434236 5.815039 6.360899 6.574495 3.752028 3.003083 2.172811 3.355541 1.094977 3.801702 3.440334 4.336956 2.185958 4.690972 3.923463 4.928454 3.449396 5.953122 5.096035 6.660228 5.898602 7.103535 7.446678 6.047571 8.062803 3.615556 3.381985 0.000000 2.339685 7.235439 3.955576 2.737380 4.783749 5.307039 6.236636 6.747628 2.736319 2.179831 4.083851 3.441011 4.600908 1.091154 5.223817 3.918423 6.012575 2.175437 6.501675 3.445840 6.838724 4.478003 4.827523 5.521701 6.428387 6.601626 7.515213 6.901978 7.638959 4.549039 4.348002 4.144767 0.000000 3.999744 5.578785 3.052387 2.704012 4.138932 5.471060 4.217876 5.917080 3.054510 3.735413 2.175663 3.949423 3.441651 4.997394 1.095294 5.302357 3.922992 6.113981 2.185573 6.256431 3.448292 4.476308 5.584050 6.301387 3.543075 4.381245 7.019935 5.675965 6.309010 2.809235 3.379390 4.337399 5.293871 0.000000 6.125443 10.560001 6.998508 4.636549 8.328145 9.300232 9.253585 10.372473 5.860860 3.444061 4.907917 2.169303 5.079975 3.923264 5.550356 1.095889 5.850850 3.434622 6.273378 2.180757 6.410843 8.255700 8.870892 9.871044 8.900197 9.476109 11.360974 10.161337 11.195666 7.049616 2.491881 4.975497 5.014240 5.789053 0.000000 6.854697 8.020867 5.554945 4.652241 6.850646 7.198653 7.308087 7.470267 5.676805 5.174661 3.441739 5.079854 2.173494 6.208945 3.923391 6.034090 1.095511 7.009098 3.441159 6.942850 2.181061 7.606541 6.578433 8.211132 6.535488 8.097589 8.318383 6.647117 8.998739 4.735435 4.595474 2.515556 6.621730 5.018454 6.308979 0.000000 4.604979 9.716142 6.370680 4.663861 7.251088 7.778860 8.666776 9.232889 5.067939 3.437468 5.838596 3.912395 6.131000 2.166178 6.978282 3.432945 7.455101 1.095921 8.168999 2.179269 8.381228 6.859086 7.248917 7.917664 8.811801 8.942940 9.973059 9.360010 10.092869 6.882035 5.006931 5.518828 2.492869 7.076878 4.345455 7.904613 0.000000 6.351968 6.554490 4.851128 4.660218 5.857047 6.904242 5.518786 6.874612 5.234321 5.637263 3.443165 5.502628 3.924054 7.010271 2.174470 6.776760 3.441540 8.040388 1.095513 7.954245 2.180689 6.499002 6.946909 7.903929 4.496887 5.832127 7.914373 6.286587 7.441490 4.135883 4.607947 5.018929 7.396780 2.514159 6.987255 4.348947 9.069480 0.000000 6.120757 11.158156 7.589348 5.384656 8.729384 9.491430 9.946884 10.806065 6.275905 3.941293 6.171001 3.445780 6.339780 3.450670 7.126694 2.183247 7.412729 2.184347 8.102690 1.095317 8.233304 8.452750 8.979037 9.826663 9.852157 10.175559 11.674086 10.766910 11.657067 7.889105 4.346531 5.873110 4.349848 7.291168 2.519618 7.796667 2.517088 8.928926 0.000000 7.478732 7.725608 5.863876 5.379415 7.021977 7.663141 6.954967 7.600641 6.238777 6.183646 3.930833 5.950659 3.444399 7.482631 3.444461 7.077552 2.181982 8.400603 2.181188 8.235909 1.095312 7.826863 7.376147 8.743917 5.949123 7.570643 8.527597 6.753005 8.723302 4.943888 5.109014 4.355895 7.918051 4.354690 7.209147 2.514337 9.408138 2.514106 9.141269 0.000000 C17H19N3O 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 0 262.20139999999986 AuxInfo=1/0/N:20,21,16,18,17,19,12,14,13,15,6,8,7,5,10,11,9,2,3,4,1/E:(1,2)(3,4,5,6)(7,8,9,10)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,21.1/rA:40O1NNNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s2s5;s2s6;s1s3s4;s4;s4;s10;s11;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s5;s6;s6;s7;s7;s8;s8;s2;s3;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4378649 0.2017305 0.1517065 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= 13530 NPrTT= 69133 LenC2= 11899 LenP2D= 37830. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 8.45D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 240 240 240 240 240 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -897.115613049793 -896.970620368221 0.144992681571 -897.356690364522 -0.386069996301 -897.365108754206 -0.008418389684 -897.437749692677 -0.072640938471 -897.499903770808 -0.062154078131 -897.500548501907 -0.000644731099 -897.500814674659 -0.000266172752 -897.500860769389 -0.000046094730 -897.500866833582 -0.000006064192 -897.500893286519 -0.000026452937 -897.500893398377 -0.000000111858 -897.500893550107 -0.000000151730 -897.500893650900 -0.000000100793 -897.500893681727 -0.000000030827 -897.500893682493 -0.000000000766 -897.500893682602 -0.000000000109 -897.500893682633 -0.000000000031 -897.500893683 18 8.929391316499e+02 -5.282758489129e+03 1.895058670418e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604656. IVT= 206530 IEndB= 206530 NGot= 939524096 MDV= 462638441 LenX= 462638441 LenY= 462576496 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= 30876 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523444 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484409928. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 4.46D+02 1.02D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 1.18D+02 2.79D+00. 120 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 4.31D-01 5.89D-02. 120 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 1.80D-04 8.58D-04. 83 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 3.10D-08 1.95D-05. 6 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 4.06D-12 1.37D-07. 3 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 1.06D-15 2.21D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 572 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 247.727 -18.153 229.462 7.311 -7.611 147.124 388.713 -32.634 447.514 25.745 -18.936 280.071 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3813.600S 2017-11-12T05:07:14.000+01:00 -18.72411 -14.04025 -14.01867 -13.98363 -10.02221 -9.96157 -9.94616 -9.93603 -9.92438 -9.92379 -9.92329 -9.92278 -9.92269 -9.92118 -9.92055 -9.90113 -9.89963 -9.89899 -9.89690 -9.89482 -9.89465 -0.95609 -0.87293 -0.84989 -0.82483 -0.78799 -0.76250 -0.69448 -0.69159 -0.68745 -0.66907 -0.66281 -0.64895 -0.58228 -0.56891 -0.56080 -0.55103 -0.54031 -0.52742 -0.51980 -0.49906 -0.47985 -0.45794 -0.45308 -0.43837 -0.42875 -0.42293 -0.40609 -0.39689 -0.39062 -0.38987 -0.38457 -0.38210 -0.37211 -0.36539 -0.34939 -0.34825 -0.34227 -0.33236 -0.32956 -0.32768 -0.31978 -0.31316 -0.31044 -0.30928 -0.29744 -0.29216 -0.26005 -0.24644 -0.24206 -0.22058 -0.21160 -0.20551 -0.18331 -0.17483 -0.06093 -0.05648 -0.03378 -0.02819 0.01591 0.05487 0.06829 0.07617 0.08036 0.08677 0.10130 0.10711 0.10814 0.11425 0.11904 0.12076 0.12793 0.13061 0.13287 0.13575 0.13829 0.14091 0.14509 0.14629 0.15363 0.15678 0.17167 0.17802 0.18450 0.18643 0.20058 0.20258 0.21218 0.21816 0.21917 0.22954 0.23454 0.24336 0.25141 0.25860 0.26320 0.26719 0.27194 0.27579 0.27740 0.28667 0.29262 0.29525 0.30736 0.31079 0.31683 0.31834 0.32212 0.33053 0.33990 0.34077 0.34508 0.35075 0.35336 0.35769 0.36374 0.36813 0.37214 0.37843 0.38309 0.38740 0.39614 0.40030 0.40109 0.40722 0.41129 0.41762 0.42495 0.42861 0.43273 0.43400 0.44624 0.44954 0.45214 0.46407 0.47200 0.48583 0.49259 0.49932 0.51152 0.53095 0.53614 0.55086 0.56577 0.58645 0.59339 0.60533 0.60667 0.61505 0.62284 0.63030 0.63697 0.64684 0.65982 0.67494 0.67620 0.68840 0.69740 0.72250 0.74227 0.76377 0.78184 0.80088 0.81247 0.83025 0.86019 0.88344 0.89619 0.90177 0.90345 0.91582 0.92475 0.93412 0.93605 0.94919 0.96180 0.97727 0.99217 0.99854 1.01443 1.02364 1.02655 1.05228 1.06090 1.07022 1.08815 1.09794 1.11828 1.12594 1.14122 1.15293 1.16432 1.18037 1.19596 1.20655 1.23639 1.26883 1.29685 1.34557 1.35703 1.41465 1.46927 1.49071 1.50897 1.55103 1.56639 1.71471 22.28045 22.34662 22.42140 22.48277 22.52874 22.54477 22.56071 22.56662 22.58866 22.61481 22.62251 22.64158 22.65801 22.67157 22.68973 22.75537 22.78014 31.49217 31.50951 31.57647 41.57175 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 O N N N C 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 -0.286347 -0.233868 -0.431591 -0.361093 -0.041420 -0.448437 -0.503439 -0.469368 0.229875 0.407367 0.269057 -0.367463 -0.343084 -0.341522 -0.361256 -0.223222 -0.206527 -0.223889 -0.209129 -0.255510 -0.242173 0.274867 0.228109 0.220369 0.212145 0.237007 0.240008 0.213871 0.259412 0.320200 0.254014 0.265279 0.276125 0.267975 0.223145 0.232304 0.224253 0.233726 0.226468 0.233765 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 O N N N C C C C C C C C C C C C C C C C C -0.286347 0.025543 -0.111392 -0.361093 0.233448 0.000041 -0.054287 -0.015489 0.229875 0.407367 0.269057 -0.113449 -0.077805 -0.065398 -0.093280 -0.000077 0.025777 0.000364 0.024597 -0.029042 -0.008408 0.00000 -3.61115731e-01 1.12638075e+00 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