Gaussian 09 GINC-KIMIK2063 CBGUSER 000284702 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 280.1521999999998 0 1 AuxInfo=1/0/N:19,16,14,21,17,18,13,12,11,20,15,10,9,8,7,6,4,3,2,5,1/CRV:1.3,2.3,4.3,5.3,6.3,10.3,11.3,14.2,15.2,20.1/rA:35OOOOO1NN2N2NCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s1s6;s2s10;s3s11;s1s12;s4s13;s6s7;s6;s15;s16s17;s8s17;s5s9s18;s7s8;s10;s11;s12;s13;s14;s14;s16;s2;s3;s4;s19;s21;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28221.inp" -scrdir="/scratch/" chk=000284702.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 000284702 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 16 16 16 16 16 14 14 14 14 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 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 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 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 19 21 10 13 11 29 12 30 14 31 20 10 15 16 15 21 19 21 20 34 35 11 22 12 23 13 24 14 25 26 27 17 18 28 18 19 20 32 33 1.4342 1.4524 1.4247 0.9834 1.4291 1.0025 1.4356 0.9798 1.2225 1.4758 1.4119 1.4152 1.3694 1.3566 1.3484 1.3827 1.3967 1.0013 1.0092 1.5579 1.1215 1.5495 1.1112 1.5511 1.1116 1.5359 1.1127 1.1087 1.1034 1.4377 1.3855 1.0878 1.4422 1.4112 1.4739 1.1025 1.1025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 12 14 10 10 15 15 19 20 20 34 1 1 1 6 6 11 2 2 2 10 10 12 3 3 3 11 11 13 1 1 1 12 12 14 4 4 4 13 13 26 6 6 7 6 6 18 15 15 18 16 16 17 8 8 17 5 5 9 7 7 8 1 2 3 4 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 13 29 30 31 15 16 16 21 21 34 35 35 6 11 22 11 22 22 10 12 23 12 23 23 11 13 24 13 24 24 12 14 25 14 25 25 13 26 27 26 27 27 7 17 17 18 28 28 18 19 19 17 20 20 17 32 32 9 18 18 8 33 33 111.6876 110.6029 110.0118 110.8387 125.0808 126.862 107.7015 113.8791 118.8879 124.0749 119.133 116.5279 108.6707 107.2225 104.3116 111.0134 110.1365 115.0642 108.6404 105.9344 111.0018 104.7676 114.1146 111.8845 104.3633 113.0136 109.1811 105.5346 111.802 112.6267 107.5679 106.5871 103.5536 114.8788 111.4053 111.9816 109.4742 103.6651 110.8162 112.0054 111.7385 108.8625 128.2468 107.7815 123.9492 109.8765 120.2176 129.899 107.0698 116.8146 136.1155 107.5552 130.3185 122.1262 119.9953 118.9021 121.1026 119.0824 123.724 117.1925 126.4667 117.2674 116.2659 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 10 10 10 29 29 29 30 30 30 31 31 31 15 15 15 16 16 16 10 10 16 16 10 10 15 15 21 21 15 15 21 21 19 19 34 34 35 35 1 1 1 6 6 6 22 22 22 2 2 2 10 10 10 23 23 23 3 3 3 11 11 11 24 24 24 1 1 1 12 12 12 25 25 25 6 6 7 7 6 6 28 28 15 15 19 19 15 15 18 18 16 16 17 17 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 10 10 10 13 13 13 11 11 11 12 12 12 14 14 14 10 10 10 10 10 10 15 15 15 15 16 16 16 16 15 15 21 21 19 19 21 21 20 20 20 20 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 6 11 22 12 14 25 10 12 23 11 13 24 13 26 27 1 11 22 1 11 22 7 17 7 17 18 28 18 28 6 17 8 33 17 32 7 33 5 18 5 18 2 12 23 2 12 23 2 12 23 3 13 24 3 13 24 3 13 24 1 14 25 1 14 25 1 14 25 4 26 27 4 26 27 4 26 27 18 19 18 19 17 20 17 20 16 20 16 20 8 32 8 32 5 9 5 9 103.8789 -16.1886 -138.6549 7.2595 -116.4339 125.3008 -92.3685 155.5413 33.8851 -171.5516 -57.401 68.7789 77.283 -163.0484 -46.4083 98.9603 -143.3555 -14.7314 -73.337 44.3472 172.9712 7.059 -174.6316 -179.4043 -1.0948 174.6956 -6.1639 1.307 -179.5525 178.9667 0.9074 -0.2744 179.7152 0.1456 -179.9162 -0.2439 179.7665 175.6195 -4.7407 1.7381 -178.6221 -94.6132 18.2513 140.957 146.825 -100.3106 22.3951 20.897 133.7615 -103.5329 -139.5247 101.1315 -21.6385 105.7029 -13.6409 -136.411 -18.4372 -137.781 99.449 -108.7446 9.7379 138.4165 4.6968 123.1792 -108.1421 126.9382 -114.5793 14.0993 169.3089 54.9042 -67.5442 50.2773 -64.1274 173.4243 -78.1135 167.4818 45.0335 0.5065 -179.4082 178.906 -1.0087 -0.9818 179.1772 179.9863 0.1453 0.2868 -179.8563 -179.823 0.0339 0.4262 -179.5107 -179.4562 0.6069 174.4027 -5.2188 -5.4183 174.9602 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 207 210 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 35 35 35 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= 11935 NPrTT= 61908 LenC2= 10606 LenP2D= 34421. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 8.72D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 207 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00349 0.00499 0.00566 0.00868 0.00927 0.01149 0.01195 0.01651 0.01677 0.01698 0.01715 0.01735 0.01831 0.02041 0.02116 0.02118 0.02179 0.02439 0.03226 0.03462 0.03624 0.04332 0.04502 0.04716 0.04801 0.05097 0.05451 0.05769 0.06238 0.06448 0.06593 0.06983 0.07740 0.08195 0.08548 0.10577 0.11714 0.13437 0.14526 0.15341 0.15813 0.15954 0.16000 0.16012 0.16026 0.16246 0.16759 0.17804 0.18449 0.20772 0.21621 0.22683 0.23189 0.23292 0.23816 0.23921 0.24771 0.24970 0.25129 0.25167 0.25620 0.27726 0.28413 0.30788 0.31803 0.32313 0.32452 0.32561 0.32759 0.33313 0.33409 0.33447 0.33731 0.34976 0.35058 0.35601 0.35944 0.37169 0.38106 0.40932 0.41134 0.41692 0.41857 0.42426 0.42539 0.43992 0.45549 0.46231 0.46747 0.46970 0.47535 0.48717 0.49747 0.50859 0.51404 0.52043 0.54064 0.84715 RFO step: Lambda=-3.09012357D-08. 1 2 0.00050498 0.00000021 0.00000046 0.00000042 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 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 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 2.79085 2.81328 2.76996 1.87129 2.77090 1.89261 2.80463 1.86722 2.40522 2.76619 2.65270 2.65069 2.55998 2.58339 2.58627 2.59531 2.62450 1.92359 1.92559 2.94655 2.08893 2.91301 2.09016 2.93789 2.08810 2.91731 2.09296 2.07868 2.08693 2.71085 2.64559 2.06432 2.74388 2.67774 2.80416 2.06525 2.06640 1.91948 1.91717 1.83836 1.93308 2.16217 2.22980 1.88902 1.97437 2.05932 2.14959 2.05264 2.07991 1.93761 1.85281 1.87971 1.99010 1.83991 1.96239 1.93367 1.83117 1.95327 1.83657 1.95351 1.94860 1.90681 1.96898 1.93034 1.80011 1.90423 1.94802 1.86156 1.86897 1.88255 1.98091 1.90735 1.95712 1.93760 1.83755 1.93554 1.90207 1.94737 1.89986 2.20102 1.88599 2.19605 1.92008 2.06300 2.30010 1.86834 2.01514 2.39967 1.86131 2.24867 2.17320 2.10351 2.05749 2.12218 2.11709 2.12234 2.04375 2.21792 2.03354 2.03173 2.07561 -0.09610 -2.20158 -0.23231 -2.35860 1.81490 -1.14777 -3.12128 1.04582 -3.04696 -1.05577 1.13993 1.41475 -2.81267 -0.76057 1.83702 -2.35447 -0.19363 -1.22478 0.86691 3.02775 0.07971 -3.07824 -3.12828 -0.00304 3.07916 -0.06529 0.00729 -3.13716 3.13442 0.01201 -0.00428 3.13697 0.00517 -3.13860 -0.00401 3.13792 3.08181 -0.05813 -0.01026 3.13299 -1.58169 0.38839 2.50804 2.56269 -1.75041 0.36923 0.46946 2.43954 -1.72399 -2.65808 1.52691 -0.54583 1.58391 -0.51428 -2.58702 -0.53894 -2.63712 1.57332 -1.59196 0.46188 2.66049 0.46305 2.51690 -1.56768 2.50508 -1.72426 0.47435 2.74537 0.72925 -1.36919 0.69584 -1.32029 2.86446 -1.47610 2.79096 0.69252 -0.00209 -3.13628 3.12320 -0.01098 -0.00846 3.13414 3.13651 -0.00407 0.00640 -3.13615 3.13809 -0.00445 0.00151 -3.13782 -3.12960 0.01425 3.04564 -0.09761 -0.09478 3.04515 0.00001 -0.00001 -0.00004 0.00001 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 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0.00009 -0.00002 0.00021 0.00009 -0.00015 -0.00004 -0.00012 -0.00001 -0.00002 -0.00018 -0.00005 -0.00021 0.00117 0.00093 0.00103 0.00080 2.79099 2.81324 2.76991 1.87131 2.77088 1.89261 2.80456 1.86721 2.40516 2.76616 2.65264 2.65070 2.56001 2.58337 2.58628 2.59535 2.62448 1.92359 1.92560 2.94653 2.08893 2.91301 2.09017 2.93789 2.08811 2.91739 2.09296 2.07869 2.08694 2.71084 2.64561 2.06433 2.74392 2.67776 2.80425 2.06525 2.06640 1.91944 1.91705 1.83838 1.93312 2.16227 2.22967 1.88903 1.97437 2.05931 2.14953 2.05269 2.07993 1.93748 1.85287 1.87972 1.99015 1.83996 1.96235 1.93371 1.83139 1.95326 1.83660 1.95351 1.94835 1.90677 1.96904 1.93033 1.80020 1.90419 1.94797 1.86163 1.86897 1.88260 1.98094 1.90731 1.95702 1.93748 1.83760 1.93563 1.90212 1.94730 1.89985 2.20098 1.88600 2.19607 1.92008 2.06301 2.30009 1.86834 2.01511 2.39971 1.86130 2.24876 2.17313 2.10353 2.05748 2.12217 2.11714 2.12232 2.04372 2.21792 2.03356 2.03171 2.07566 -0.09607 -2.20153 -0.23213 -2.35850 1.81509 -1.14880 -3.12247 1.04481 -3.04680 -1.05548 1.14018 1.41583 -2.81155 -0.75939 1.83682 -2.35466 -0.19380 -1.22484 0.86686 3.02771 0.07979 -3.07822 -3.12832 -0.00314 3.07905 -0.06550 0.00729 -3.13725 3.13446 0.01211 -0.00463 3.13749 0.00498 -3.13864 -0.00360 3.13747 3.08200 -0.05770 -0.01022 3.13327 -1.58219 0.38817 2.50753 2.56228 -1.75055 0.36881 0.46898 2.43934 -1.72449 -2.65753 1.52738 -0.54534 1.58431 -0.51397 -2.58668 -0.53840 -2.63668 1.57379 -1.59228 0.46162 2.66009 0.46277 2.51667 -1.56805 2.50477 -1.72451 0.47396 2.74551 0.72934 -1.36908 0.69587 -1.32029 2.86447 -1.47596 2.79106 0.69264 -0.00194 -3.13615 3.12330 -0.01091 -0.00836 3.13412 3.13672 -0.00398 0.00625 -3.13619 3.13797 -0.00447 0.00149 -3.13800 -3.12965 0.01404 3.04681 -0.09668 -0.09374 3.04595 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000008 0.003208 0.000505 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.786643e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 19 21 10 13 11 29 12 30 14 31 20 10 15 16 15 21 19 21 20 34 35 11 22 12 23 13 24 14 25 26 27 17 18 28 18 19 20 32 33 1.4769 1.4887 1.4658 0.9902 1.4663 1.0015 1.4841 0.9881 1.2728 1.4638 1.4037 1.4027 1.3547 1.3671 1.3686 1.3734 1.3888 1.0179 1.019 1.5592 1.1054 1.5415 1.1061 1.5547 1.105 1.5438 1.1075 1.1 1.1044 1.4345 1.4 1.0924 1.452 1.417 1.4839 1.0929 1.0935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 11 12 14 10 10 15 15 19 20 20 34 1 1 1 6 6 11 2 2 2 10 10 12 3 3 3 11 11 13 1 1 1 12 12 14 4 4 4 13 13 26 6 6 7 6 6 18 15 15 18 16 16 17 8 8 17 5 5 9 7 7 8 1 2 3 4 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 13 29 30 31 15 16 16 21 21 34 35 35 6 11 22 11 22 22 10 12 23 12 23 23 11 13 24 13 24 24 12 14 25 14 25 25 13 26 27 26 27 27 7 17 17 18 28 28 18 19 19 17 20 20 17 32 32 9 18 18 8 33 33 109.9784 109.8457 105.3301 110.7571 123.8831 127.7582 108.2327 113.1233 117.9902 123.1624 117.6077 119.1702 111.017 106.1584 107.6997 114.0242 105.4193 112.4366 110.7913 104.9186 111.9142 105.228 111.9279 111.6468 109.2522 112.8144 110.6004 103.1386 109.1045 111.6131 106.6595 107.0843 107.8623 113.4976 109.2829 112.1346 111.0162 105.2836 110.8981 108.9805 111.576 108.8539 126.1093 108.0592 125.8242 110.0127 118.201 131.7861 107.0478 115.4589 137.4912 106.6454 128.8392 124.5155 120.5224 117.8853 121.5921 121.3002 121.6013 117.0985 127.0772 116.5132 116.4096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 10 10 10 29 29 29 30 30 30 31 31 31 15 15 15 16 16 16 10 10 16 16 10 10 15 15 21 21 15 15 21 21 19 19 34 34 35 35 1 1 1 6 6 6 22 22 22 2 2 2 10 10 10 23 23 23 3 3 3 11 11 11 24 24 24 1 1 1 12 12 12 25 25 25 6 6 7 7 6 6 28 28 15 15 19 19 15 15 18 18 16 16 17 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 10 10 10 13 13 13 11 11 11 12 12 12 14 14 14 10 10 10 10 10 10 15 15 15 15 16 16 16 16 15 15 21 21 19 19 21 21 20 20 20 20 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 6 11 22 12 14 25 10 12 23 11 13 24 13 26 27 1 11 22 1 11 22 7 17 7 17 18 28 18 28 6 17 8 33 17 32 7 33 5 18 5 18 2 12 23 2 12 23 2 12 23 3 13 24 3 13 24 3 13 24 1 14 25 1 14 25 1 14 25 4 26 27 4 26 27 4 26 27 18 19 18 19 17 20 17 20 16 20 16 20 8 32 8 32 5 9 5 118.9236 -5.506 -126.1411 -13.3102 -135.1376 103.9862 -65.7625 -178.8362 59.9211 -174.5782 -60.491 65.3131 81.0593 -161.154 -43.5775 105.2537 -134.9013 -11.0943 -70.1747 49.6702 173.4772 4.5669 -176.3703 -179.2372 -0.1744 176.4231 -3.7407 0.4179 -179.746 179.5893 0.6882 -0.2453 179.7353 0.2961 -179.8287 -0.2296 179.7898 176.5747 -3.3304 -0.5881 179.5068 -90.624 22.2532 143.7001 146.8314 -100.2914 21.1555 26.8983 139.7755 -98.7776 -152.297 87.4858 -31.2737 90.7512 -29.4661 -148.2256 -30.8788 -151.0961 90.1444 -91.2126 26.4638 152.4349 26.5311 144.2076 -89.8213 143.5307 -98.7928 27.1783 157.2983 41.7827 -78.4489 39.8688 -75.6468 164.1215 -84.5742 159.9102 39.6785 -0.1198 -179.6955 178.9464 -0.6293 -0.4846 179.5732 179.709 -0.2332 0.3665 -179.6881 179.7996 -0.2551 0.0867 -179.7837 -179.313 0.8166 174.5025 -5.5927 -5.4303 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 280.1521999999998 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 1.13234 0.85936 0.94507 0.89774 1.07914 1.23504 1.12309 0.24036 0.37986 0.33312 1.13228 0.85949 0.94165 0.91182 1.18670 1.06623 1.21138 0.43834 0.29904 0.39396 1.13225 0.85956 0.93477 0.91643 1.22423 0.97958 1.26774 0.45091 0.22260 0.48857 1.13226 0.85961 0.93809 0.89285 1.00912 1.21098 1.24963 0.22673 0.45862 0.48646 1.13242 0.85928 0.96806 0.84179 1.06336 1.28357 1.06934 0.22109 0.43394 0.37368 1.15923 0.83095 0.82884 0.71180 0.98202 0.98014 1.11550 0.09333 0.07393 0.38498 1.15974 0.83033 0.88615 0.73918 1.01790 1.04988 0.86268 0.05851 0.17783 0.24790 1.15978 0.83033 0.89185 0.73056 1.13316 0.92814 0.86061 0.27357 -0.09005 0.28614 1.15911 0.83129 0.82500 0.72775 1.01012 0.99292 1.14823 0.23269 0.24216 0.48268 1.17450 0.81396 0.75351 0.58868 0.78589 0.93713 0.80336 0.01193 0.22240 0.05319 1.17442 0.81398 0.74844 0.57305 0.86643 0.78296 0.91354 0.09144 0.00376 0.19240 1.17443 0.81402 0.74764 0.56258 0.92995 0.75786 0.87275 0.21463 0.01232 0.07217 1.17445 0.81395 0.75163 0.53395 0.81035 0.85459 0.89353 0.09413 0.07435 0.06081 1.17440 0.81416 0.74912 0.61770 0.85348 0.80647 0.93720 0.16757 0.07587 0.21705 1.17430 0.81402 0.76463 0.28841 0.84364 0.90957 0.82424 0.05421 0.05690 0.17958 1.17435 0.81391 0.75451 0.56145 0.97639 0.80442 0.81592 0.08721 0.10323 0.22849 1.17426 0.81382 0.75039 0.44999 0.92781 0.89424 0.82069 -0.09918 -0.06760 0.19427 1.17422 0.81385 0.74294 0.49170 0.90106 0.90319 0.85154 -0.13552 -0.06024 0.20276 1.17442 0.81397 0.76758 0.55860 0.93750 0.90545 0.73670 0.17887 0.12443 0.18053 1.17448 0.81390 0.79172 0.21501 0.85728 0.89092 0.76752 0.07478 0.12803 0.13489 1.17447 0.81422 0.78168 0.48404 0.83982 0.93460 0.77621 0.19708 0.16256 0.20757 0.49967 0.20210 0.50997 0.22127 0.51139 0.22367 0.51509 0.24406 0.51280 0.22301 0.51573 0.24270 0.50445 0.16138 0.48804 0.15466 0.46212 0.14816 0.48861 0.15005 0.50551 0.19635 0.51123 0.24403 0.50383 0.17988 0.49353 0.17580 8.4512 -1.3568 -2.3506 8.8763 -126.1427 -119.6694 -117.3965 -9.3476 9.5388 -3.7273 -5.0731 1.4001 3.6730 -9.3476 9.5388 -3.7273 156.3960 -10.9660 8.1954 -9.2991 -16.1389 32.3255 -1.5432 8.8215 -36.7109 -14.1263 -4640.1018 -2053.9173 -725.0851 -228.6859 496.6257 -47.3358 6.8965 236.9329 -158.8120 -1325.0551 -918.4264 -433.2240 -72.4713 58.4836 8.5715 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.1521999999998 AuxInfo=1/0/N:19,16,14,21,17,18,13,12,11,20,15,10,9,8,7,6,4,3,2,5,1/CRV:1.3,2.3,4.3,5.3,6.3,10.3,11.3,14.2,15.2,20.1/rA:35OOOOO1NN2N2NCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s1s6;s2s10;s3s11;s1s12;s4s13;s6s7;s6;s15;s16s17;s8s17;s5s9s18;s7s8;s10;s11;s12;s13;s14;s14;s16;s2;s3;s4;s19;s21;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.183592 0.000000 3.231882 3.628442 0.000000 3.728143 5.080706 2.715652 0.000000 6.662866 8.169997 6.392991 8.067573 0.000000 2.423734 3.727065 3.479471 5.229327 4.683938 0.000000 3.899279 4.916376 5.877684 7.394272 5.452080 2.459073 0.000000 5.978546 7.202125 7.519677 9.134734 4.521718 4.121274 2.453348 0.000000 5.963412 7.259243 4.701509 6.407069 2.320673 4.363979 6.080465 6.039489 0.000000 1.476856 2.490465 3.187686 4.642169 6.121186 1.463804 3.021984 5.190874 5.550572 0.000000 2.427769 1.465802 2.452918 4.333436 6.810875 2.536225 4.307393 6.400542 5.813258 1.559250 0.000000 2.441375 2.384994 1.466299 2.861453 7.212301 3.356253 5.454054 7.457721 5.835994 2.463761 1.541496 0.000000 1.488722 3.045200 2.516909 2.495859 7.460268 3.460707 5.279016 7.348243 6.318039 2.428948 2.425424 1.554664 0.000000 2.439237 4.549760 2.811726 1.484149 7.430490 4.226968 6.173739 7.958948 6.129539 3.604798 3.749517 2.591151 1.543772 0.000000 3.436641 4.715565 4.866699 6.536667 4.354629 1.403749 1.354681 2.731201 4.749102 2.530682 3.745764 4.727269 4.699225 5.426027 0.000000 3.198346 4.564946 3.074959 4.989966 3.727124 1.402687 3.586549 4.615515 3.000210 2.573868 3.156059 3.555678 3.873002 4.239385 2.273799 0.000000 4.483089 5.889793 5.327277 7.076363 2.977667 2.297142 2.483518 2.418840 3.813662 3.707374 4.744594 5.554503 5.626937 6.080967 1.434521 2.287541 0.000000 4.361901 5.800488 4.385264 6.213342 2.408590 2.295995 3.636151 3.846264 2.451188 3.718405 4.451363 4.954975 5.200324 5.439420 2.321091 1.399988 1.452001 0.000000 5.682066 7.050291 6.743440 8.438114 3.167399 3.602411 2.842331 1.368598 4.712105 4.917548 6.023813 6.926931 6.929606 7.381368 2.411081 3.698715 1.416997 2.673879 0.000000 5.647238 7.084914 5.126422 6.877900 1.272790 3.744236 5.014873 4.693677 1.388823 5.118541 5.683231 5.992754 6.318306 6.306260 3.753951 2.601459 2.598460 1.483897 3.347918 0.000000 5.184715 6.235253 7.096005 8.627601 5.424766 3.620815 1.367072 1.373379 6.544870 4.372157 5.631520 6.780637 6.595065 7.387764 2.271256 4.503008 2.732830 4.144091 2.350213 5.305474 0.000000 2.096597 2.584908 4.246200 5.579993 6.661139 2.055508 2.504570 4.902862 6.393651 1.105415 2.229098 3.357086 3.192845 4.462059 2.551372 3.400038 3.938277 4.320214 4.926697 5.788007 3.859265 0.000000 3.330323 2.140589 2.539639 4.927345 6.358567 2.622495 4.445611 6.278390 5.313106 2.223224 1.106063 2.203968 3.373046 4.512932 3.744505 2.952730 4.525275 4.124360 5.790962 5.237557 5.662358 2.854614 0.000000 3.339262 2.401892 2.123945 3.079328 8.223883 4.382163 6.359651 8.443108 6.736920 3.372411 2.170746 1.104973 2.214374 3.185311 5.724921 4.602460 6.593694 5.994162 7.954923 6.988871 7.703971 4.102563 2.737503 0.000000 2.110555 2.990165 3.408776 2.986612 8.505997 4.288555 5.794084 8.018762 7.415997 3.031175 2.914291 2.186519 1.107546 2.213219 5.431041 4.886767 6.498939 6.206000 7.744331 7.382334 7.126522 3.502867 3.966671 2.377885 0.000000 2.523868 4.977561 2.750504 2.067208 6.445258 3.769408 5.795882 7.322003 5.186998 3.540693 3.911001 2.955828 2.167450 1.099992 4.897511 3.535077 5.340223 4.599749 6.625727 5.354608 6.913943 4.479353 4.501831 3.778110 3.084798 0.000000 2.862398 5.212406 3.912021 2.142804 8.113913 4.925546 6.587051 8.377035 6.974999 4.244172 4.587160 3.536621 2.203796 1.104356 5.984298 5.072085 6.688304 6.182313 7.900367 7.066286 7.755795 4.935455 5.451155 4.028871 2.467588 1.792962 0.000000 3.214701 4.426700 2.122611 4.148806 4.322365 2.146871 4.545030 5.707811 2.971177 2.822802 2.961089 2.936340 3.450472 3.659777 3.291238 1.092391 3.366907 2.278471 4.768480 3.077495 5.551687 3.838959 2.760783 3.931112 4.518204 2.992958 4.620539 0.000000 3.685963 0.990246 4.399949 6.012314 8.231441 3.820391 4.553805 6.825150 7.550849 2.725050 2.028473 3.270381 3.861227 5.379822 4.558982 4.808084 5.785458 5.900086 6.815074 7.233796 5.796613 2.469614 2.422340 3.370217 3.813461 5.718145 6.007203 4.864135 0.000000 3.649204 4.326201 1.001526 1.918726 6.923437 4.282658 6.677255 8.296306 5.092814 3.942923 3.296096 1.982319 2.658958 2.465889 5.661330 3.805905 6.072468 5.058767 7.485852 5.663861 7.892807 5.000994 3.510543 2.379510 3.477108 2.506271 3.532469 2.796362 5.183241 0.000000 4.228160 5.306192 3.454966 0.988089 9.039200 5.977606 8.039175 9.904833 7.387113 5.209953 4.809998 3.317733 2.866876 2.053891 7.283394 5.871487 7.927485 7.132018 9.282058 7.847882 9.308035 6.052903 5.491805 3.250342 2.994106 2.889269 2.345662 5.055455 6.271037 2.682356 0.000000 6.592236 8.009376 7.383949 9.083413 2.644708 4.491025 3.934476 2.113425 4.610836 5.875611 6.910719 7.731268 7.778244 8.099054 3.427510 4.313851 2.196548 3.060344 1.092885 3.233045 3.334499 5.971120 6.594920 8.769076 8.651761 7.256512 8.633113 5.315444 7.802190 8.084798 9.971067 0.000000 5.831819 6.711326 7.973386 9.417632 6.460709 4.533311 2.097440 2.101865 7.637938 5.064253 6.310877 7.516656 7.259894 8.129665 3.262887 5.529587 3.826084 5.235026 3.323720 6.392367 1.093493 4.362062 6.410654 8.380230 7.663940 7.741555 8.414900 6.552581 6.173971 8.770639 10.036012 4.207333 0.000000 5.463004 6.595516 3.793357 5.570147 3.248821 4.097903 6.124214 6.471953 1.017919 5.093178 5.151761 5.022896 5.618822 5.432286 4.772005 2.701555 4.110402 2.663900 5.215975 2.124060 6.783517 6.031515 4.660561 5.863312 6.709854 4.568287 6.352504 2.328265 6.978544 4.153006 6.536327 5.295135 7.867927 0.000000 6.942538 8.239275 5.543428 7.123987 2.529041 5.375910 7.003927 6.736036 1.018976 6.567914 6.796313 6.756318 7.248108 6.950655 5.692798 4.017827 4.649502 3.373747 5.376221 2.068520 7.368178 7.410485 6.262845 7.617738 8.351018 5.985412 7.773559 3.947888 8.537582 5.844074 8.102060 5.091890 8.456430 1.756582 0.000000 0.4481716 0.2144149 0.1653198 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= 233 233 233 233 233 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11935 NPrTT= 61908 LenC2= 10503 LenP2D= 33933. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 9.44D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 231 231 231 231 231 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1059.13952687101 -1058.56932668900 0.570200182005 -1059.17287550848 -0.603548819474 -1059.43470151526 -0.261826006784 -1059.45205953687 -0.017358021605 -1059.47460382331 -0.022544286441 -1059.47511257414 -0.000508750830 -1059.47531465112 -0.000202076984 -1059.47534846297 -0.000033811844 -1059.47549500248 -0.000146539514 -1059.47549354779 0.000001454692 -1059.47549628730 -0.000002739515 -1059.47549728243 -0.000000995127 -1059.47549750468 -0.000000222254 -1059.47549751041 -0.000000005725 -1059.47549751074 -0.000000000334 -1059.47549751079 -0.000000000045 -1059.47549751084 -0.000000000053 -1059.47549751 18 1.055476269294e+03 -5.991502071172e+03 2.120308149191e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191408 IEndB= 191408 NGot= 402653184 MDV= 402535299 LenX= 402535299 LenY= 402478214 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. 3.32496851e+00 -5.33790789e-01 -9.24797313e-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 8 8 8 8 8 7 7 7 7 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 -0.000368675 0.011575658 0.016366712 0.014375702 0.021482577 -0.010603131 -0.003565880 -0.031192106 -0.010432965 0.018654823 -0.021655248 -0.009835112 -0.066575742 -0.008224045 0.020724662 -0.013778663 0.004024902 -0.000268285 0.014388345 -0.005251359 -0.004473101 -0.006798622 0.017193522 0.006138800 0.000313899 0.005099586 0.001166501 -0.015693748 -0.001536339 -0.001671179 0.002230318 0.003618565 0.007138162 0.001448275 0.000367848 -0.003058763 0.007996554 0.007029779 0.010537299 -0.012039242 0.000657116 0.001265559 -0.006007054 0.002314387 -0.000125244 0.004076545 0.010185185 -0.000661018 0.008379682 0.002576267 -0.000553215 -0.009046264 -0.000591320 0.002757227 -0.002632022 -0.010905432 -0.002386080 0.058785300 -0.006292969 -0.021277714 -0.007759904 -0.003357157 0.001201521 -0.004680020 -0.012422813 -0.009617583 0.000967420 -0.003327902 0.006864680 -0.005269776 0.005875020 0.002904054 0.002420385 -0.007509785 -0.003106623 0.002541104 0.008292515 0.002876360 -0.002324988 0.003523109 0.001158583 0.003307901 0.001693475 -0.002485961 -0.001576436 0.004475607 -0.001232543 -0.002567965 0.004501523 0.002515878 0.007310847 -0.001001563 0.002985191 0.003523111 0.005108574 0.000344328 0.002407856 -0.005216273 -0.001943738 0.014952060 0.005524381 -0.004473623 -0.007395128 -0.006635285 0.001260366 0.066575742 0.012085677 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1059.49541655069 -1059.49543061521 -0.000014064518 -1059.49543011341 0.000000501800 -1059.49543079310 -0.000000679689 -1059.49543084689 -0.000000053783 -1059.49543086411 -0.000000017222 -1059.49543086494 -0.000000000830 -1059.49543086493 0.000000000011 -1059.49543086497 -0.000000000047 -1059.49543086 9 1.054838276718e+03 -5.939103566874e+03 2.094491022395e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191408 IEndB= 191408 NGot= 402653184 MDV= 402535299 LenX= 402535299 LenY= 402478214 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. (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 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 -18.808633 -18.794998 -18.790154 -18.782812 -18.730364 -14.074031 -14.021074 -14.017362 -14.001757 -10.014372 -10.009887 -9.990015 -9.984460 -9.982908 -9.978625 -9.977597 -9.963265 -9.957553 -9.946618 -9.929421 -9.928502 -0.988512 -0.970712 -0.958206 -0.948166 -0.942809 -0.935567 -0.895013 -0.826346 -0.816473 -0.769207 -0.729954 -0.709645 -0.697984 -0.651834 -0.613347 -0.605326 -0.587310 -0.557626 -0.551217 -0.529645 -0.523089 -0.506698 -0.501451 -0.487676 -0.473681 -0.467813 -0.454146 -0.442734 -0.439430 -0.436457 -0.424642 -0.411530 -0.404032 -0.394209 -0.379060 -0.372942 -0.366857 -0.364370 -0.356680 -0.345295 -0.343858 -0.337828 -0.322024 -0.314945 -0.299707 -0.289532 -0.273933 -0.258849 -0.253062 -0.248708 -0.242945 -0.233150 -0.226965 -0.215527 -0.205672 -0.199153 -0.086028 -0.052852 -0.049451 -0.019672 -0.000363 0.035533 0.044789 0.048947 0.056989 0.069643 0.081400 0.090741 0.099473 0.102911 0.104293 0.108377 0.117261 0.121001 0.122942 0.129886 0.134671 0.139768 0.146440 0.155452 0.162030 0.167348 0.184000 0.188438 0.197041 0.202922 0.208138 0.212372 0.225699 0.231793 0.244535 0.249746 0.259222 0.260135 0.266672 0.276073 0.280014 0.283413 0.292531 0.298269 0.301555 0.303760 0.316275 0.323621 0.327197 0.334858 0.341785 0.345706 0.350667 0.359298 0.363335 0.380615 0.385804 0.391228 0.398355 0.399762 0.404966 0.408463 0.414170 0.431838 0.442288 0.451370 0.460498 0.475139 0.477021 0.498096 0.505470 0.515557 0.524323 0.538373 0.544857 0.562728 0.571596 0.578313 0.597562 0.606890 0.613778 0.623692 0.632942 0.645517 0.653349 0.674210 0.695368 0.713479 0.735614 0.741821 0.749712 0.777812 0.795265 0.797210 0.801877 0.810465 0.821525 0.823816 0.847267 0.855208 0.858209 0.879854 0.892419 0.902488 0.915496 0.933013 0.959377 0.960248 0.973328 0.984200 0.992215 1.016965 1.025795 1.042041 1.046344 1.051599 1.071701 1.084569 1.102716 1.124748 1.146291 1.162301 1.175906 1.181689 1.221584 1.239619 1.255569 1.277821 1.310028 1.327890 1.354640 1.415675 1.445460 1.478182 1.526167 1.615370 1.696853 1.726451 1.772191 1.808461 22.313685 22.400254 22.473671 22.491593 22.532666 22.555794 22.577323 22.593376 22.603713 22.618198 22.675902 22.764658 31.449656 31.479076 31.508223 31.539928 41.429709 41.499751 41.518482 41.546636 41.565343 29.119402 29.118000 29.117030 29.117825 29.117799 22.044065 22.045975 22.045799 22.046511 15.959090 15.957658 15.958173 15.952635 15.958254 15.958218 15.958712 15.956075 15.953691 15.954606 15.951631 15.952470 2.205963 2.500632 2.482743 2.556944 2.429587 2.117356 1.900530 2.137798 2.090451 1.711136 1.886934 1.758483 1.760576 1.705066 1.696835 1.656964 1.753173 1.708460 1.738192 1.563506 1.566021 1.526948 1.407995 1.518038 1.475355 1.362301 1.495665 1.504428 1.663688 1.593864 1.685930 1.260824 1.531520 1.502470 1.572954 1.669213 1.447678 1.349484 1.608103 1.981323 1.860643 1.918350 2.214318 2.144742 2.086095 1.397357 2.274133 2.182611 1.971260 1.888055 2.174175 2.116982 2.014310 1.540146 2.243763 2.063454 1.687536 1.864681 1.896778 1.661807 1.914082 1.975447 1.501599 1.790858 1.797991 1.916812 1.795858 1.704778 1.797456 1.577217 1.540259 1.526997 1.763910 1.744896 1.997532 2.058184 1.711739 1.532939 1.858026 1.819571 1.580820 1.852645 1.700531 1.672644 1.750890 1.758452 1.903288 1.949370 1.702821 1.800415 1.376263 1.550877 1.997928 1.444839 1.386687 1.772678 1.916998 1.650171 1.583571 1.678418 1.888685 1.832207 1.711711 1.830312 1.834460 2.067048 1.914663 2.115967 1.818823 1.840930 1.806319 1.836357 2.386296 1.945480 2.205233 2.126991 2.090263 2.292728 2.046679 1.900663 2.117605 1.882335 2.696596 2.283457 1.841047 2.448565 2.049390 2.134913 2.784234 1.882452 2.236920 3.130695 2.116733 2.410099 2.488907 2.225672 2.310506 3.029668 2.444896 2.119569 2.463520 2.474548 2.269917 2.437522 2.601937 2.325800 2.507836 2.583773 2.938578 2.704617 2.697958 2.757577 2.802170 2.877645 2.790785 2.730035 2.540343 2.665579 2.838315 2.869633 2.905141 2.776293 2.823796 3.095936 2.892946 2.979778 2.793208 2.850263 2.807618 2.895276 2.915652 2.820859 2.897738 2.666362 2.771728 2.923600 2.834364 2.957425 2.972846 2.817396 3.038327 3.047303 3.115160 3.015254 3.131783 3.300771 3.333915 3.552611 3.660161 3.471127 4.161264 4.519934 5.093288 4.980854 5.300905 4.984599 57.409756 57.414248 57.399431 57.409504 57.405696 57.400314 57.393507 57.395092 57.403835 57.374386 57.403859 57.388612 80.074299 80.072395 80.070601 80.070000 105.851506 105.846276 105.844474 105.845803 105.844371 1.054838276718D+03 PT8424.500S 2018-03-29T13:53:14.000+02:00 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 O O O O O N N N N 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 -0.225108 -0.440888 -0.476631 -0.464348 -0.246516 -0.160726 -0.030097 -0.004084 -0.651951 -0.144538 -0.160431 -0.158355 -0.061743 -0.413033 0.090504 -0.319894 0.141301 0.114503 -0.378059 0.151457 -0.372265 0.298227 0.268763 0.264947 0.240850 0.264188 0.241571 0.334176 0.357294 0.389716 0.361331 0.298142 0.244738 0.316293 0.330666 0.00000 -14.07403 -14.02107 -14.01736 -14.00176 -10.01437 -10.00989 -9.99001 -9.98446 -9.98291 -9.97863 -9.97760 -9.96327 -9.95755 -9.94662 -9.92942 -9.92850 -0.98851 -0.97071 -0.95821 -0.94817 -0.94281 -0.93557 -0.89501 -0.82635 -0.81647 -0.76921 -0.72995 -0.70964 -0.69798 -0.65183 -0.61335 -0.60533 -0.58731 -0.55763 -0.55122 -0.52964 -0.52309 -0.50670 -0.50145 -0.48768 -0.47368 -0.46781 -0.45415 -0.44273 -0.43943 -0.43646 -0.42464 -0.41153 -0.40403 -0.39421 -0.37906 -0.37294 -0.36686 -0.36437 -0.35668 -0.34529 -0.34386 -0.33783 -0.32202 -0.31494 -0.29971 -0.28953 -0.27393 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34 H 1S 2S 35 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 1.13243 0.85928 0.94936 0.91983 1.00257 1.28859 1.10685 0.21639 0.42786 0.35406 1.13235 0.85944 0.94481 0.92470 1.12963 0.97898 1.32914 0.41485 0.23389 0.50372 1.13230 0.85951 0.93773 0.92568 1.18859 0.96435 1.29772 0.42870 0.24255 0.50977 1.13232 0.85958 0.94047 0.90759 0.98952 1.20250 1.25062 0.22803 0.47299 0.50103 1.13252 0.85920 0.97170 0.86254 1.02529 1.28533 1.06496 0.23055 0.45564 0.39355 1.15920 0.83097 0.82915 0.69871 0.97829 0.99146 1.12252 0.08040 0.07959 0.38823 1.15974 0.83032 0.88650 0.74047 1.03816 1.02818 0.86634 0.08917 0.14122 0.26220 1.15982 0.83029 0.89501 0.73905 1.12845 0.93178 0.84869 0.25308 -0.06181 0.28513 1.15912 0.83130 0.82404 0.73235 0.99524 0.99267 1.15428 0.21764 0.24101 0.49072 1.17448 0.81398 0.74990 0.58986 0.79662 0.93396 0.79753 -0.00952 0.21548 0.05499 1.17444 0.81400 0.74511 0.58214 0.86377 0.76527 0.92267 0.08740 0.00252 0.20067 1.17444 0.81400 0.74525 0.56601 0.91624 0.74363 0.89145 0.19130 0.01278 0.09383 1.17448 0.81398 0.74924 0.54397 0.76972 0.90097 0.87071 0.05890 0.10926 0.04630 1.17444 0.81416 0.74708 0.62730 0.85852 0.83412 0.88632 0.19495 0.10915 0.15638 1.17429 0.81400 0.76780 0.26497 0.85089 0.91112 0.82612 0.06453 0.03730 0.18722 1.17437 0.81393 0.75558 0.57859 0.97872 0.81075 0.79762 0.08474 0.11908 0.21936 1.17428 0.81384 0.75029 0.45895 0.92749 0.89198 0.81623 -0.11338 -0.07521 0.19837 1.17425 0.81389 0.74242 0.49447 0.89355 0.89577 0.84943 -0.15673 -0.07350 0.21580 1.17445 0.81398 0.76872 0.55970 0.95236 0.88794 0.72839 0.18066 0.12671 0.18568 1.17454 0.81396 0.78941 0.24489 0.85283 0.87750 0.75455 0.06263 0.13430 0.14883 1.17446 0.81421 0.78251 0.47707 0.83769 0.94468 0.77281 0.19648 0.16147 0.20937 0.50849 0.21232 0.51166 0.22329 0.51269 0.22723 0.51559 0.24425 0.51175 0.22586 0.51483 0.24666 0.50088 0.17079 0.48475 0.16100 0.46274 0.14107 0.48398 0.15089 0.50974 0.18925 0.51540 0.23643 0.49394 0.17932 0.48788 0.17697 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 O O O O O N N N N 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 -0.257227 -0.451520 -0.486893 -0.484649 -0.281273 -0.158506 -0.042299 -0.009483 -0.638369 -0.117279 -0.157990 -0.148941 -0.037542 -0.402409 0.101758 -0.332734 0.157159 0.150659 -0.378587 0.146556 -0.370758 0.279185 0.265052 0.260075 0.240158 0.262393 0.238512 0.328323 0.354249 0.396188 0.365127 0.301017 0.248165 0.326734 0.335153 0.00000 3.55170790e+00 -2.68122676e-01 -6.81164629e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 9.0275 -0.6815 -1.7313 9.2173 -125.6587 -116.4537 -121.6682 -6.6652 8.6226 -1.4024 -4.3985 4.8065 -0.4080 -6.6652 8.6226 -1.4024 222.4476 2.7054 25.0874 -2.8798 1.3267 40.6594 -6.3237 4.0874 -30.7423 -4.1741 -5003.4930 -1946.8423 -688.5176 -185.3537 340.1931 25.5746 -23.1176 117.3388 -150.7736 -1490.0220 -1007.8073 -451.6398 -59.2410 20.1823 2.9191 0 -1059.4954309 6.54E-9 1.624E-5 -3.2702004,3.5735349,-0.3033345,-4.9553987,6.4107017,-1.0426624 C01 [X(C12H14N4O5)] 3.5517079 -0.2681227 -0.6811646 @ 0.000013359 -0.000014512 0.000012931 -0.000012243 -0.000038333 0.000007606 0.000002423 -0.000002490 -0.000007685 -0.000020780 0.000041149 -0.000002014 -0.000007913 0.000016535 0.000000510 -0.000020083 0.000020071 0.000016351 -0.000011411 0.000025072 -0.000017063 -0.000024353 0.000005982 -0.000023388 -0.000020543 0.000000825 0.000013072 0.000008717 -0.000009885 -0.000022669 0.000027253 0.000053058 0.000000064 -0.000011311 -0.000008476 0.000002619 -0.000015292 0.000010051 -0.000015314 0.000017524 -0.000045467 0.000004013 0.000000528 -0.000023370 -0.000018560 0.000009908 0.000010528 -0.000007534 -0.000002267 -0.000004271 0.000001456 0.000013691 0.000005746 0.000010037 0.000006084 0.000007305 0.000013118 0.000012212 -0.000036585 0.000008173 0.000050976 0.000003131 0.000049648 0.000002639 0.000005917 -0.000009796 -0.000000926 -0.000016195 -0.000008182 0.000002384 -0.000009746 -0.000004953 0.000008290 -0.000004996 -0.000007329 -0.000001193 0.000000801 0.000009748 -0.000003190 0.000010474 0.000002826 -0.000001876 -0.000000987 -0.000003186 -0.000003653 -0.000008041 -0.000016864 -0.000000109 -0.000008327 0.000004179 -0.000000138 -0.000017033 0.000009257 -0.000002087 0.000009674 -0.000000941 -0.000003035 0.000012077 -0.000025796 -0.000007801 0.000007827 0.000015564 -0.000005781 0.000002493 0.000010099 280.1521999999998 AuxInfo=1/0/N:19,16,14,21,17,18,13,12,11,20,15,10,9,8,7,6,4,3,2,5,1/CRV:1.3,2.3,4.3,5.3,6.3,10.3,11.3,14.2,15.2,20.1/rA:35OOOOO1NN2N2NCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s1s6;s2s10;s3s11;s1s12;s4s13;s6s7;s6;s15;s16s17;s8s17;s5s9s18;s7s8;s10;s11;s12;s13;s14;s14;s16;s2;s3;s4;s19;s21;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000284702 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C12H14N4O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 280.1521999999998 0 1 AuxInfo=1/0/N:19,16,14,21,17,18,13,12,11,20,15,10,9,8,7,6,4,3,2,5,1/CRV:1.3,2.3,4.3,5.3,6.3,10.3,11.3,14.2,15.2,20.1/rA:35OOOOO1NN2N2NCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s1s6;s2s10;s3s11;s1s12;s4s13;s6s7;s6;s15;s16s17;s8s17;s5s9s18;s7s8;s10;s11;s12;s13;s14;s14;s16;s2;s3;s4;s19;s21;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29209.inp" -scrdir="/scratch/" chk=000284702-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 000284702 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 16 16 16 16 16 14 14 14 14 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 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 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 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000317 0.000079 0.078860 0.029212 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.259406e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1730.2788850214 238 560 238 77 77 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 35 35 35 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 0 280.1521999999998 AuxInfo=1/0/N:19,16,14,21,17,18,13,12,11,20,15,10,9,8,7,6,4,3,2,5,1/CRV:1.3,2.3,4.3,5.3,6.3,10.3,11.3,14.2,15.2,20.1/rA:35OOOOO1NN2N2NCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s1s6;s2s10;s3s11;s1s12;s4s13;s6s7;s6;s15;s16s17;s8s17;s5s9s18;s7s8;s10;s11;s12;s13;s14;s14;s16;s2;s3;s4;s19;s21;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.183592 0.000000 3.231882 3.628441 0.000000 3.728143 5.080705 2.715652 0.000000 6.662865 8.169997 6.392991 8.067574 0.000000 2.423733 3.727064 3.479470 5.229327 4.683939 0.000000 3.899279 4.916376 5.877683 7.394273 5.452081 2.459073 0.000000 5.978545 7.202124 7.519676 9.134733 4.521718 4.121274 2.453348 0.000000 5.963412 7.259243 4.701508 6.407069 2.320673 4.363979 6.080465 6.039489 0.000000 1.476856 2.490465 3.187685 4.642169 6.121185 1.463803 3.021984 5.190873 5.550572 0.000000 2.427770 1.465801 2.452918 4.333436 6.810875 2.536225 4.307393 6.400541 5.813258 1.559250 0.000000 2.441375 2.384993 1.466299 2.861454 7.212301 3.356252 5.454054 7.457720 5.835994 2.463761 1.541496 0.000000 1.488723 3.045199 2.516909 2.495859 7.460268 3.460707 5.279016 7.348243 6.318039 2.428948 2.425425 1.554664 0.000000 2.439238 4.549760 2.811726 1.484148 7.430491 4.226967 6.173740 7.958948 6.129539 3.604798 3.749517 2.591150 1.543772 0.000000 3.436641 4.715565 4.866699 6.536667 4.354628 1.403750 1.354681 2.731200 4.749101 2.530682 3.745764 4.727269 4.699225 5.426028 0.000000 3.198346 4.564945 3.074959 4.989967 3.727124 1.402687 3.586549 4.615514 3.000210 2.573868 3.156059 3.555678 3.873002 4.239385 2.273798 0.000000 4.483088 5.889793 5.327276 7.076364 2.977668 2.297143 2.483518 2.418839 3.813662 3.707373 4.744594 5.554502 5.626937 6.080967 1.434521 2.287540 0.000000 4.361900 5.800488 4.385264 6.213343 2.408590 2.295996 3.636151 3.846264 2.451188 3.718404 4.451363 4.954975 5.200324 5.439420 2.321090 1.399988 1.452001 0.000000 5.682066 7.050291 6.743440 8.438115 3.167399 3.602411 2.842332 1.368598 4.712104 4.917548 6.023813 6.926931 6.929606 7.381368 2.411081 3.698715 1.416997 2.673879 0.000000 5.647238 7.084914 5.126423 6.877901 1.272789 3.744237 5.014873 4.693676 1.388824 5.118541 5.683231 5.992754 6.318306 6.306260 3.753950 2.601459 2.598460 1.483897 3.347917 0.000000 5.184715 6.235253 7.096004 8.627602 5.424766 3.620816 1.367072 1.373378 6.544870 4.372157 5.631520 6.780637 6.595066 7.387765 2.271256 4.503007 2.732830 4.144091 2.350213 5.305474 0.000000 2.096597 2.584908 4.246199 5.579993 6.661139 2.055507 2.504570 4.902862 6.393651 1.105415 2.229097 3.357085 3.192844 4.462059 2.551372 3.400037 3.938277 4.320214 4.926697 5.788007 3.859265 0.000000 3.330322 2.140588 2.539639 4.927345 6.358568 2.622495 4.445611 6.278389 5.313106 2.223224 1.106062 2.203968 3.373046 4.512932 3.744505 2.952731 4.525275 4.124361 5.790962 5.237558 5.662357 2.854613 0.000000 3.339263 2.401892 2.123946 3.079329 8.223884 4.382163 6.359651 8.443108 6.736920 3.372412 2.170746 1.104974 2.214374 3.185311 5.724922 4.602460 6.593695 5.994162 7.954923 6.988872 7.703972 4.102563 2.737503 0.000000 2.110555 2.990164 3.408776 2.986613 8.505997 4.288554 5.794085 8.018761 7.415997 3.031175 2.914291 2.186519 1.107546 2.213219 5.431041 4.886767 6.498939 6.206000 7.744331 7.382334 7.126522 3.502866 3.966670 2.377885 0.000000 2.523868 4.977560 2.750505 2.067209 6.445257 3.769407 5.795883 7.322002 5.186998 3.540693 3.911002 2.955828 2.167451 1.099993 4.897511 3.535077 5.340222 4.599748 6.625727 5.354608 6.913943 4.479353 4.501831 3.778110 3.084799 0.000000 2.862398 5.212405 3.912021 2.142803 8.113913 4.925546 6.587052 8.377035 6.974998 4.244172 4.587160 3.536621 2.203796 1.104356 5.984299 5.072085 6.688304 6.182313 7.900368 7.066287 7.755795 4.935454 5.451155 4.028871 2.467589 1.792962 0.000000 3.214701 4.426699 2.122611 4.148806 4.322365 2.146871 4.545030 5.707811 2.971177 2.822801 2.961089 2.936340 3.450472 3.659777 3.291238 1.092391 3.366907 2.278471 4.768480 3.077496 5.551687 3.838959 2.760783 3.931112 4.518204 2.992958 4.620540 0.000000 3.685964 0.990247 4.399949 6.012314 8.231442 3.820391 4.553804 6.825149 7.550850 2.725051 2.028473 3.270381 3.861227 5.379823 4.558982 4.808084 5.785458 5.900087 6.815075 7.233797 5.796613 2.469614 2.422340 3.370217 3.813461 5.718146 6.007203 4.864135 0.000000 3.649204 4.326200 1.001527 1.918726 6.923437 4.282658 6.677256 8.296306 5.092814 3.942923 3.296097 1.982319 2.658958 2.465889 5.661330 3.805905 6.072468 5.058767 7.485852 5.663862 7.892807 5.000994 3.510544 2.379511 3.477108 2.506271 3.532468 2.796362 5.183241 0.000000 4.228160 5.306192 3.454966 0.988089 9.039200 5.977606 8.039176 9.904833 7.387113 5.209953 4.809998 3.317733 2.866876 2.053891 7.283394 5.871487 7.927485 7.132018 9.282059 7.847882 9.308036 6.052903 5.491805 3.250342 2.994107 2.889269 2.345662 5.055455 6.271037 2.682356 0.000000 6.592236 8.009376 7.383948 9.083413 2.644709 4.491026 3.934476 2.113424 4.610837 5.875610 6.910719 7.731267 7.778244 8.099054 3.427509 4.313851 2.196548 3.060344 1.092885 3.233045 3.334498 5.971120 6.594920 8.769076 8.651761 7.256512 8.633113 5.315444 7.802190 8.084799 9.971068 0.000000 5.831818 6.711326 7.973385 9.417632 6.460709 4.533310 2.097440 2.101865 7.637938 5.064253 6.310877 7.516655 7.259893 8.129665 3.262887 5.529586 3.826084 5.235026 3.323721 6.392367 1.093493 4.362062 6.410653 8.380230 7.663940 7.741555 8.414900 6.552581 6.173970 8.770639 10.036012 4.207332 0.000000 5.463004 6.595516 3.793357 5.570147 3.248820 4.097903 6.124214 6.471952 1.017919 5.093177 5.151761 5.022896 5.618822 5.432286 4.772005 2.701555 4.110401 2.663900 5.215975 2.124060 6.783517 6.031515 4.660562 5.863312 6.709853 4.568287 6.352504 2.328265 6.978544 4.153006 6.536327 5.295135 7.867926 0.000000 6.942537 8.239274 5.543427 7.123987 2.529041 5.375910 7.003927 6.736036 1.018976 6.567914 6.796313 6.756317 7.248108 6.950655 5.692797 4.017826 4.649501 3.373746 5.376220 2.068520 7.368177 7.410484 6.262845 7.617738 8.351017 5.985411 7.773558 3.947888 8.537582 5.844074 8.102059 5.091890 8.456430 1.756581 0.000000 C12H14N4O5 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 0 280.1521999999998 AuxInfo=1/0/N:19,16,14,21,17,18,13,12,11,20,15,10,9,8,7,6,4,3,2,5,1/CRV:1.3,2.3,4.3,5.3,6.3,10.3,11.3,14.2,15.2,20.1/rA:35OOOOO1NN2N2NCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s1s6;s2s10;s3s11;s1s12;s4s13;s6s7;s6;s15;s16s17;s8s17;s5s9s18;s7s8;s10;s11;s12;s13;s14;s14;s16;s2;s3;s4;s19;s21;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4481716 0.2144149 0.1653198 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= 11935 NPrTT= 61908 LenC2= 10503 LenP2D= 33933. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 9.44D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 231 231 231 231 231 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1059.17260699878 -1058.53108599441 0.641521004371 -1059.11963773404 -0.588551739632 -1059.39970174404 -0.280064009996 -1059.46469083826 -0.064989094218 -1059.49023185277 -0.025541014512 -1059.49488744696 -0.004655594188 -1059.49527976880 -0.000392321837 -1059.49542365411 -0.000143885318 -1059.49543306424 -0.000009410122 -1059.49537952135 0.000053542884 -1059.49538014799 -0.000000626636 -1059.49538022707 -0.000000079086 -1059.49538123739 -0.000001010313 -1059.49538131068 -0.000000073290 -1059.49538131684 -0.000000006160 -1059.49538131701 -0.000000000171 -1059.49538131703 -0.000000000026 -1059.49538131706 -0.000000000024 -1059.49538132 19 1.054838597340e+03 -5.939104132244e+03 2.094491268566e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 191800 IEndB= 191800 NGot= 402653184 MDV= 402534907 LenX= 402534907 LenY= 402477822 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652592 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= 780000000 NMat= 108 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= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.24D-14 1.00D-09 XBig12= 4.62D+02 1.27D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 2.75D+02 2.17D+00. 105 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 1.17D+00 8.87D-02. 105 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 1.61D-03 3.53D-03. 88 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 2.67D-07 4.85D-05. 14 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 2.50D-11 5.24D-07. 2 vectors produced by pass 6 Test12= 1.24D-14 1.00D-09 XBig12= 4.23D-15 5.58D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 524 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 222.994 9.492 192.980 7.963 7.625 102.502 432.599 13.206 360.557 32.822 25.037 164.109 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4209.700S 2018-03-29T14:11:03.000+02:00 -18.80861 -18.79498 -18.79015 -18.78283 -18.73037 -14.07403 -14.02107 -14.01735 -14.00175 -10.01436 -10.00989 -9.99000 -9.98445 -9.98291 -9.97863 -9.97760 -9.96325 -9.95756 -9.94661 -9.92942 -9.92851 -0.98851 -0.97071 -0.95820 -0.94817 -0.94281 -0.93557 -0.89501 -0.82635 -0.81647 -0.76921 -0.72995 -0.70964 -0.69798 -0.65183 -0.61335 -0.60532 -0.58731 -0.55763 -0.55122 -0.52964 -0.52309 -0.50670 -0.50145 -0.48767 -0.47368 -0.46781 -0.45415 -0.44273 -0.43943 -0.43646 -0.42464 -0.41153 -0.40403 -0.39421 -0.37906 -0.37294 -0.36686 -0.36437 -0.35668 -0.34529 -0.34386 -0.33783 -0.32202 -0.31494 -0.29971 -0.28953 -0.27393 -0.25884 -0.25306 -0.24872 -0.24295 -0.23315 -0.22697 -0.21553 -0.20567 -0.19915 -0.08602 -0.05285 -0.04945 -0.01966 -0.00035 0.03554 0.04479 0.04894 0.05700 0.06966 0.08141 0.09075 0.09948 0.10291 0.10430 0.10837 0.11726 0.12101 0.12293 0.12989 0.13469 0.13977 0.14643 0.15546 0.16203 0.16734 0.18401 0.18845 0.19705 0.20294 0.20813 0.21238 0.22571 0.23180 0.24454 0.24980 0.25924 0.26017 0.26669 0.27609 0.28001 0.28340 0.29256 0.29828 0.30158 0.30378 0.31625 0.32363 0.32716 0.33486 0.34178 0.34571 0.35066 0.35932 0.36333 0.38058 0.38582 0.39126 0.39834 0.39979 0.40497 0.40846 0.41417 0.43187 0.44228 0.45138 0.46049 0.47513 0.47704 0.49807 0.50548 0.51555 0.52432 0.53840 0.54483 0.56273 0.57162 0.57834 0.59757 0.60690 0.61380 0.62368 0.63295 0.64553 0.65337 0.67422 0.69541 0.71348 0.73563 0.74184 0.74973 0.77782 0.79528 0.79722 0.80188 0.81047 0.82152 0.82381 0.84730 0.85521 0.85819 0.87987 0.89241 0.90250 0.91550 0.93305 0.95939 0.96024 0.97334 0.98418 0.99221 1.01698 1.02580 1.04204 1.04634 1.05159 1.07169 1.08458 1.10270 1.12487 1.14628 1.16236 1.17592 1.18170 1.22160 1.23961 1.25555 1.27783 1.31004 1.32790 1.35463 1.41568 1.44552 1.47820 1.52617 1.61535 1.69685 1.72646 1.77217 1.80845 22.31369 22.40026 22.47368 22.49160 22.53267 22.55580 22.57733 22.59338 22.60372 22.61820 22.67590 22.76466 31.44966 31.47908 31.50823 31.53994 41.42972 41.49977 41.51847 41.54664 41.56534 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 O O O O O N N N N 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 -0.257240 -0.451576 -0.486793 -0.484657 -0.281229 -0.158515 -0.042480 -0.009614 -0.638325 -0.116998 -0.157838 -0.149228 -0.037498 -0.402378 0.101917 -0.332873 0.156914 0.150721 -0.378396 0.146471 -0.370546 0.279134 0.264990 0.260130 0.240119 0.262407 0.238520 0.328331 0.354241 0.396186 0.365112 0.300960 0.248146 0.326725 0.335159 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 O O O O N N N N C C C C C C C C C C C C -0.257240 -0.097335 -0.090607 -0.119544 -0.281229 -0.158515 -0.042480 -0.009614 0.023559 0.162136 0.107152 0.110902 0.202621 0.098549 0.101917 -0.004541 0.156914 0.150721 -0.077436 0.146471 -0.122400 0.00000 3.56833762e+00 3.62676998e-01 5.36218798e-01 2.22994017e+02 9.49179498e+00 1.92979787e+02 7.96340349e+00 7.62506034e+00 1.02501818e+02 -11.1638 -7.6313 0.0009 0.0010 0.0010 4.9998 21.0470 32.9324 44.7203 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.9926 32.8599 44.6793 65.4324 87.3685 101.5073 125.7933 129.8152 145.8522 191.0624 213.2241 221.5875 241.7427 259.3908 284.2747 297.5786 302.1884 336.1309 349.9510 378.7478 397.3461 410.8620 444.2563 457.0530 467.0055 543.1788 569.7944 572.2793 583.7550 599.7794 615.3456 628.5093 694.1092 706.9383 726.4332 736.2658 744.5872 764.0413 801.6404 809.9919 836.5608 877.5392 904.3758 907.5539 918.9600 937.7157 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