Gaussian 09 GINC-KIMIK2026 CBGUSER 000092887 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 244.11679999999984 0 1 AuxInfo=1/0/N:17,16,13,14,12,18,11,9,10,15,8,7,4,6,3,2,5,1/CRV:2.3,4.3,6.3,10.3,14.1,17.1/rA:32OOOOO1O1NNCCCCCC3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;;;;s2;s1s7s9;s3s9;s1s11;s4s12;s7;s5s7s8;s14;s14;s6s8s16;s9;s10;s11;s12;s13;s13;s2;s3;s16;s17;s17;s17;s8;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4051.inp" -scrdir="/scratch/" chk=000092887.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000092887 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 16 16 16 16 16 16 14 14 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 15.9949146 14.0030740 14.0030740 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 0 2 2 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 (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 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 11 11 12 12 13 13 14 14 16 16 17 17 17 10 12 9 25 11 26 13 32 15 18 10 14 15 15 18 31 10 11 19 20 12 21 13 22 23 24 16 17 18 27 28 29 30 1.4369 1.4445 1.4128 0.9722 1.4274 0.9716 1.4168 0.9724 1.2337 1.2272 1.4352 1.4094 1.4212 1.3965 1.3813 1.0161 1.519 1.5142 1.0972 1.0926 1.5225 1.0926 1.5229 1.0961 1.0944 1.0899 1.3417 1.5056 1.4745 1.0846 1.0944 1.088 1.0975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 9 11 13 10 10 14 15 15 18 2 2 2 10 10 11 1 1 1 7 7 9 3 3 3 9 9 12 1 1 1 11 11 13 4 4 4 12 12 23 7 7 16 5 5 7 14 14 18 14 14 14 28 28 29 6 6 8 1 2 3 4 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 12 25 26 32 14 15 15 18 31 31 10 11 19 11 19 19 7 9 20 9 20 20 9 12 21 12 21 21 11 13 22 13 22 22 12 23 24 23 24 24 16 17 17 7 8 8 18 27 27 28 29 30 29 30 30 8 16 16 109.1462 107.2901 109.0974 107.2059 120.0355 120.0327 119.9318 126.7551 116.5234 116.7215 112.6331 112.3158 108.7282 101.9704 111.7138 109.3598 108.9657 106.5449 105.3639 112.4597 111.186 111.9194 110.2871 107.9505 107.3778 102.0977 113.5362 115.4264 105.919 108.1466 108.2315 113.2855 111.2531 109.7717 108.6579 109.7965 105.1647 111.4061 112.3261 109.2876 122.3213 118.2525 119.4262 123.5843 120.577 115.8386 120.632 122.2777 117.0904 111.5403 112.838 110.9275 110.0474 105.5137 105.5615 124.5346 120.9442 114.5212 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 10 10 10 25 25 25 26 26 26 32 32 32 14 14 14 15 15 15 10 10 15 15 10 10 14 14 18 18 31 31 15 15 31 31 2 2 2 11 11 11 19 19 19 2 2 2 10 10 10 19 19 19 3 3 3 9 9 9 21 21 21 1 1 1 11 11 11 22 22 22 7 7 17 17 7 7 7 16 16 16 14 14 27 27 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 16 16 16 16 10 10 10 12 12 12 9 9 9 11 11 11 13 13 13 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 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 16 16 16 16 17 17 17 17 17 17 18 18 18 18 7 9 20 11 13 22 10 11 19 9 12 21 12 23 24 1 9 20 1 9 20 16 17 16 17 5 8 5 8 5 7 5 7 6 16 6 16 1 7 20 1 7 20 1 7 20 3 12 21 3 12 21 3 12 21 1 13 22 1 13 22 1 13 22 4 23 24 4 23 24 4 23 24 18 27 18 27 28 29 30 28 29 30 6 8 6 8 -132.9439 -11.3765 107.6675 -12.771 108.9696 -132.1651 87.5397 -158.0016 -36.8352 -62.71 48.0606 173.1106 -179.3689 -57.2986 60.1713 -147.7527 94.3497 -32.0524 32.2441 -85.6534 147.9444 179.9776 -0.0057 -0.0192 179.9975 0.0835 -179.9653 -179.9197 0.0316 179.942 -0.0108 -0.0496 179.9976 179.967 -0.0211 -0.0415 179.9705 151.3122 -89.3689 36.6375 30.7192 150.0381 -83.9555 -85.9719 33.347 159.3534 -43.4163 -157.9527 77.1361 77.3978 -37.1387 -162.0499 -164.2196 81.2439 -43.6673 -84.7235 156.8952 32.6641 31.5197 -86.8616 148.9073 155.1682 36.7869 -87.4442 -177.5566 61.3575 -61.6346 -60.4734 178.4406 55.4485 64.5602 -56.5258 -179.5179 -0.0153 179.9998 179.9679 -0.0171 61.4804 -62.9998 178.7905 -118.5034 117.0164 -1.1933 -179.9544 0.0341 0.0313 -179.9802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 192 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 8520 LenP2D= 28323. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.44D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00220 0.00272 0.00609 0.00690 0.00939 0.01081 0.01300 0.01413 0.01502 0.01538 0.01704 0.01828 0.01956 0.02089 0.02206 0.03277 0.03785 0.04125 0.04322 0.04514 0.05285 0.05463 0.05639 0.05944 0.06179 0.06215 0.06629 0.07016 0.07228 0.07407 0.07661 0.07923 0.09223 0.10724 0.11211 0.13465 0.13645 0.15712 0.15851 0.15909 0.16004 0.16010 0.16188 0.16585 0.16684 0.17557 0.19164 0.20306 0.21491 0.22211 0.23009 0.23338 0.24237 0.24830 0.25518 0.26726 0.27531 0.29343 0.30214 0.30829 0.31757 0.33530 0.33965 0.34036 0.34151 0.34277 0.34330 0.34465 0.34825 0.35012 0.35167 0.35421 0.36687 0.37699 0.38548 0.40447 0.42377 0.42823 0.44309 0.44686 0.44958 0.45761 0.47168 0.51339 0.52560 0.52917 0.54969 0.69369 0.88653 0.90645 RFO step: Lambda=-6.45316450D-07. 1 2 3 0.00127315 0.00000572 0.00000000 0.00000537 0.00000046 0.00000046 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 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 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 2.77664 2.83744 2.78489 1.86627 2.76933 1.88433 2.78662 1.86868 2.38984 2.38786 2.79282 2.68021 2.69197 2.63648 2.69925 1.93741 2.92973 2.93956 2.07854 2.08009 2.90222 2.08933 2.89964 2.08302 2.09488 2.09091 2.60443 2.85802 2.75161 2.06010 2.08848 2.08893 2.07983 1.89947 1.92116 1.85800 1.90824 2.10326 2.05947 2.11415 2.23124 2.01321 2.03866 1.87964 1.93559 1.95807 1.77772 1.95861 1.94553 1.90827 1.87143 1.90653 2.04479 1.87117 1.85823 1.89876 1.88558 1.93724 1.81372 1.97400 1.94871 1.84855 1.88616 1.88004 2.00075 1.91196 1.93080 1.84404 1.94606 1.95479 1.89061 1.92768 1.89938 2.10528 2.07426 2.10364 2.15333 2.12012 2.00966 2.13662 2.10274 2.04378 1.95001 1.95624 1.90286 1.88530 1.88425 1.88267 2.09886 2.21625 1.96806 -2.45303 -0.21955 1.78749 -0.17348 1.97843 -2.21815 2.49171 -1.86024 0.32794 0.62926 2.58769 -1.55355 -3.05435 -1.00407 1.12917 -1.78537 2.36520 0.27950 1.23716 -0.89545 -2.98116 3.07375 -0.06659 0.05499 -3.08535 0.07636 -3.07734 3.09811 -0.05559 -3.12802 0.02543 -0.00063 -3.13037 -3.14008 0.00659 0.01589 -3.12062 2.55031 -1.58132 0.51125 0.51318 2.66473 -1.52588 -1.56943 0.58212 2.67469 -0.59587 -2.60149 1.56522 1.40026 -0.60536 -2.72183 -2.79108 1.48649 -0.62999 -1.52296 2.68242 0.50016 0.49200 -1.58581 2.51511 2.62530 0.54749 -1.63477 3.10601 1.01877 -1.05986 -1.12059 3.07536 0.99673 1.05174 -1.03550 -3.11413 -0.01978 3.13207 3.12053 -0.01080 1.01407 -1.10482 3.09527 -2.12627 2.03803 -0.04507 3.13709 -0.01000 -0.01444 3.12166 -0.00029 -0.00011 0.00013 0.00000 -0.00006 -0.00004 0.00006 0.00000 0.00009 0.00001 0.00009 -0.00008 -0.00002 0.00008 -0.00001 0.00001 -0.00004 -0.00003 0.00000 0.00005 0.00004 0.00003 -0.00005 0.00001 -0.00003 0.00001 0.00003 -0.00003 0.00003 -0.00001 -0.00002 0.00003 0.00001 0.00004 0.00000 0.00015 0.00000 0.00001 -0.00008 0.00007 -0.00001 0.00000 0.00002 0.00000 -0.00004 0.00004 0.00000 -0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00005 0.00002 0.00003 0.00000 0.00008 -0.00005 -0.00009 0.00003 0.00003 0.00001 -0.00005 0.00002 0.00005 -0.00004 0.00001 0.00005 -0.00002 -0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00004 0.00005 0.00001 0.00004 -0.00004 -0.00002 0.00002 0.00000 0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00003 0.00000 -0.00002 0.00002 0.00005 -0.00001 0.00004 -0.00001 0.00003 0.00002 0.00001 -0.00001 0.00000 0.00003 -0.00003 0.00003 0.00007 0.00010 0.00006 -0.00002 0.00000 -0.00003 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00003 0.00000 -0.00002 0.00001 -0.00001 -0.00003 0.00001 -0.00001 -0.00001 0.00004 -0.00003 0.00002 -0.00001 -0.00004 -0.00003 0.00003 0.00000 0.00002 0.00003 0.00000 0.00002 0.00007 0.00002 0.00002 0.00005 0.00001 0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00004 0.00002 0.00000 0.00003 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00003 -0.00002 0.00002 -0.00003 0.00017 -0.00002 -0.00001 -0.00002 0.00001 -0.00006 0.00001 -0.00001 0.00001 -0.00001 -0.00009 0.00000 -0.00006 -0.00009 0.00000 -0.00002 -0.00016 0.00004 -0.00002 -0.00003 0.00013 -0.00007 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00009 0.00005 0.00015 -0.00014 0.00000 -0.00005 0.00008 -0.00004 -0.00006 -0.00004 -0.00011 0.00002 0.00028 -0.00007 -0.00027 -0.00002 0.00023 0.00022 -0.00001 -0.00013 -0.00001 -0.00024 0.00011 0.00010 -0.00011 0.00014 0.00002 -0.00005 0.00003 -0.00008 -0.00024 0.00033 0.00000 0.00001 -0.00004 0.00011 -0.00024 0.00016 -0.00004 0.00007 -0.00004 -0.00008 0.00001 0.00007 0.00002 -0.00003 0.00001 0.00010 -0.00001 0.00002 0.00004 -0.00009 -0.00007 0.00002 -0.00004 0.00001 -0.00072 -0.00064 -0.00068 0.00075 0.00064 0.00101 0.00076 0.00073 0.00052 0.00093 0.00092 0.00101 0.00182 0.00196 0.00214 -0.00052 -0.00043 -0.00040 -0.00043 -0.00033 -0.00030 -0.00015 -0.00007 -0.00024 -0.00016 0.00049 -0.00001 0.00060 0.00010 -0.00029 0.00020 -0.00066 -0.00017 -0.00084 -0.00033 -0.00046 0.00005 0.00020 -0.00002 0.00000 0.00027 0.00004 0.00007 0.00020 -0.00002 0.00001 0.00003 0.00025 0.00008 -0.00005 0.00017 0.00000 0.00025 0.00048 0.00030 -0.00051 -0.00041 -0.00059 -0.00058 -0.00048 -0.00066 -0.00058 -0.00048 -0.00066 0.00133 0.00126 0.00115 0.00126 0.00120 0.00108 0.00114 0.00107 0.00096 0.00009 0.00006 0.00001 -0.00002 0.00002 -0.00009 -0.00001 0.00010 -0.00002 0.00007 0.00072 0.00017 0.00076 0.00020 -0.00026 -0.00025 0.00016 0.00001 -0.00009 -0.00008 0.00015 -0.00001 0.00006 0.00003 0.00008 -0.00015 -0.00004 0.00015 0.00000 0.00001 -0.00007 0.00001 0.00001 0.00008 0.00023 0.00002 -0.00006 0.00003 -0.00008 0.00001 0.00006 -0.00007 0.00007 -0.00002 -0.00001 0.00005 0.00002 0.00003 0.00000 0.00070 0.00002 0.00005 -0.00015 0.00020 -0.00004 0.00000 0.00004 -0.00013 -0.00029 0.00035 0.00014 0.00007 -0.00016 -0.00010 0.00010 -0.00024 -0.00014 0.00012 0.00024 0.00002 0.00048 -0.00043 -0.00004 0.00008 -0.00005 0.00020 -0.00025 0.00020 -0.00003 -0.00032 0.00022 0.00029 -0.00008 -0.00024 0.00014 -0.00011 0.00002 -0.00005 -0.00019 0.00024 -0.00004 0.00014 -0.00010 -0.00004 0.00008 -0.00004 -0.00001 -0.00008 0.00002 -0.00010 -0.00003 0.00020 0.00001 -0.00007 0.00006 -0.00012 -0.00029 -0.00008 0.00067 0.00061 0.00085 -0.00047 -0.00052 -0.00069 -0.00144 -0.00124 -0.00125 0.00659 0.00688 0.00668 -0.00073 -0.00069 -0.00100 0.00023 0.00028 -0.00003 0.00055 0.00042 -0.00042 -0.00055 -0.00079 -0.00013 0.00017 0.00083 0.00000 -0.00064 0.00029 -0.00035 0.00011 0.00002 -0.00019 -0.00028 -0.00049 -0.00063 -0.00038 -0.00018 -0.00032 -0.00007 -0.00010 -0.00024 0.00001 0.00141 0.00088 0.00092 0.00121 0.00068 0.00072 0.00130 0.00076 0.00081 -0.00103 -0.00083 -0.00084 -0.00082 -0.00063 -0.00064 -0.00078 -0.00059 -0.00060 0.00172 0.00159 0.00155 0.00178 0.00166 0.00161 0.00150 0.00137 0.00133 -0.00026 0.00016 -0.00014 0.00029 0.00038 0.00057 0.00036 0.00025 0.00044 0.00023 0.00036 0.00046 -0.00005 0.00005 -0.00009 -0.00027 0.00014 -0.00001 -0.00008 -0.00014 0.00016 -0.00002 0.00007 0.00001 -0.00002 -0.00015 -0.00010 0.00006 0.00000 -0.00001 -0.00023 0.00005 -0.00001 0.00005 0.00036 -0.00005 -0.00008 0.00001 -0.00009 -0.00001 0.00005 -0.00008 0.00006 -0.00002 -0.00001 0.00005 0.00003 0.00004 -0.00002 0.00061 0.00007 0.00020 -0.00029 0.00020 -0.00008 0.00008 0.00000 -0.00020 -0.00033 0.00024 0.00016 0.00035 -0.00023 -0.00037 0.00008 0.00000 0.00008 0.00011 0.00011 0.00001 0.00024 -0.00032 0.00006 -0.00004 0.00009 0.00022 -0.00030 0.00023 -0.00012 -0.00057 0.00055 0.00029 -0.00007 -0.00028 0.00024 -0.00035 0.00018 -0.00009 -0.00011 0.00020 -0.00012 0.00015 -0.00003 -0.00002 0.00005 -0.00003 0.00009 -0.00009 0.00004 -0.00006 -0.00011 0.00013 0.00003 -0.00010 0.00007 -0.00084 -0.00093 -0.00076 0.00143 0.00124 0.00186 0.00029 0.00021 -0.00017 -0.00051 -0.00032 -0.00025 0.00841 0.00884 0.00881 -0.00125 -0.00112 -0.00139 -0.00019 -0.00006 -0.00034 0.00040 0.00035 -0.00066 -0.00071 -0.00029 -0.00014 0.00077 0.00092 -0.00029 -0.00044 -0.00037 -0.00052 -0.00073 -0.00031 -0.00065 -0.00023 -0.00029 -0.00066 -0.00038 0.00009 -0.00028 0.00000 0.00011 -0.00026 0.00002 0.00144 0.00113 0.00100 0.00116 0.00085 0.00072 0.00155 0.00124 0.00111 -0.00154 -0.00124 -0.00143 -0.00140 -0.00110 -0.00129 -0.00136 -0.00106 -0.00125 0.00305 0.00286 0.00270 0.00305 0.00285 0.00269 0.00264 0.00245 0.00229 -0.00017 0.00022 -0.00012 0.00027 0.00040 0.00047 0.00035 0.00035 0.00043 0.00030 0.00108 0.00062 0.00070 0.00025 2.77655 2.83718 2.78503 1.86627 2.76924 1.88418 2.78679 1.86866 2.38991 2.38787 2.79281 2.68005 2.69186 2.63654 2.69924 1.93740 2.92950 2.93961 2.07853 2.08013 2.90258 2.08928 2.89956 2.08303 2.09479 2.09090 2.60449 2.85794 2.75167 2.06009 2.08846 2.08897 2.07986 1.89951 1.92115 1.85861 1.90830 2.10346 2.05918 2.11435 2.23115 2.01329 2.03866 1.87944 1.93526 1.95831 1.77787 1.95896 1.94530 1.90790 1.87151 1.90653 2.04487 1.87128 1.85834 1.89877 1.88582 1.93692 1.81377 1.97397 1.94880 1.84877 1.88586 1.88027 2.00063 1.91139 1.93135 1.84433 1.94599 1.95451 1.89085 1.92733 1.89956 2.10519 2.07415 2.10385 2.15322 2.12027 2.00963 2.13659 2.10280 2.04375 1.95010 1.95615 1.90290 1.88525 1.88414 1.88280 2.09889 2.21615 1.96813 -2.45388 -0.22048 1.78673 -0.17205 1.97967 -2.21629 2.49199 -1.86004 0.32777 0.62875 2.58737 -1.55380 -3.04594 -0.99523 1.13799 -1.78662 2.36409 0.27810 1.23697 -0.89551 -2.98149 3.07415 -0.06624 0.05433 -3.08606 0.07607 -3.07748 3.09888 -0.05467 -3.12831 0.02499 -0.00101 -3.13089 -3.14082 0.00628 0.01524 -3.12085 2.55002 -1.58198 0.51087 0.51327 2.66445 -1.52588 -1.56933 0.58186 2.67471 -0.59444 -2.60036 1.56622 1.40142 -0.60451 -2.72111 -2.78953 1.48773 -0.62887 -1.52450 2.68117 0.49873 0.49060 -1.58692 2.51382 2.62394 0.54643 -1.63602 3.10906 1.02163 -1.05716 -1.11754 3.07821 0.99942 1.05438 -1.03305 -3.11184 -0.01995 3.13229 3.12041 -0.01053 1.01447 -1.10435 3.09561 -2.12592 2.03845 -0.04477 3.13817 -0.00937 -0.01373 3.12191 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000288 0.000041 0.007467 0.001273 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.349063e-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 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 11 11 12 12 13 13 14 14 16 16 17 17 17 10 12 9 25 11 26 13 32 15 18 10 14 15 15 18 31 10 11 19 20 12 21 13 22 23 24 16 17 18 27 28 29 30 1.4693 1.5015 1.4737 0.9876 1.4655 0.9971 1.4746 0.9889 1.2646 1.2636 1.4779 1.4183 1.4245 1.3952 1.4284 1.0252 1.5503 1.5555 1.0999 1.1007 1.5358 1.1056 1.5344 1.1023 1.1086 1.1065 1.3782 1.5124 1.4561 1.0902 1.1052 1.1054 1.1006 -DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 10 9 11 13 10 10 14 15 15 18 2 2 2 10 10 11 1 1 1 7 7 9 3 3 3 9 9 12 1 1 1 11 11 13 4 4 4 12 12 23 7 7 16 5 5 7 14 14 18 14 14 14 28 28 29 6 6 8 1 2 3 4 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 12 25 26 32 14 15 15 18 31 31 10 11 19 11 19 19 7 9 20 9 20 20 9 12 21 12 21 21 11 13 22 13 22 22 12 23 24 23 24 24 16 17 17 7 8 8 18 27 27 28 29 30 29 30 30 8 16 16 108.8315 110.0746 106.4556 109.3339 120.5081 117.999 121.1317 127.8404 115.3482 116.8068 107.6955 110.9012 112.1892 101.8558 112.2201 111.4707 109.3358 107.2252 109.2361 117.158 107.2102 106.4687 108.7909 108.0358 110.9955 103.9183 113.1021 111.6527 105.9142 108.069 107.7184 114.6347 109.5471 110.6268 105.6558 111.5012 112.0011 108.3239 110.4482 108.8267 120.6235 118.8466 120.5299 123.3769 121.4741 115.1453 122.4191 120.4784 117.1001 111.7274 112.0842 109.0258 108.02 107.9599 107.8691 120.2558 126.9818 112.7617 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 12 12 12 10 10 10 25 25 25 26 26 26 32 32 32 14 14 14 15 15 15 10 10 15 15 10 10 14 14 18 18 31 31 15 15 31 31 2 2 2 11 11 11 19 19 19 2 2 2 10 10 10 19 19 19 3 3 3 9 9 9 21 21 21 1 1 1 11 11 11 22 22 22 7 7 17 17 7 7 7 16 16 16 14 14 27 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 16 16 16 10 10 10 12 12 12 9 9 9 11 11 11 13 13 13 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 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 16 16 16 16 17 17 17 17 17 17 18 18 18 7 9 20 11 13 22 10 11 19 9 12 21 12 23 24 1 9 20 1 9 20 16 17 16 17 5 8 5 8 5 7 5 7 6 16 6 16 1 7 20 1 7 20 1 7 20 3 12 21 3 12 21 3 12 21 1 13 22 1 13 22 1 13 22 4 23 24 4 23 24 4 23 24 18 27 18 27 28 29 30 28 29 30 6 8 6 -140.5485 -12.5794 102.4155 -9.9396 113.3555 -127.0906 142.7642 -106.5842 18.7894 36.0539 148.2636 -89.0117 -175.0014 -57.5288 64.6969 -102.2939 135.5161 16.0141 70.8843 -51.3057 -170.8077 176.1129 -3.8152 3.1507 -176.7773 4.3752 -176.3187 177.5087 -3.1852 -179.2225 1.4569 -0.0364 -179.357 -179.9135 0.3777 0.9105 -178.7983 146.122 -90.6032 29.2924 29.403 152.6778 -87.4267 -89.9219 33.3529 153.2485 -34.1409 -149.0546 89.6805 80.2291 -34.6846 -155.9494 -159.917 85.1693 -36.0955 -87.259 153.6913 28.6571 28.1893 -90.8603 144.1054 150.4186 31.3689 -93.6653 177.9613 58.3714 -60.7254 -64.2048 176.2052 57.1084 60.2603 -59.3297 -178.4265 -1.1335 179.4545 178.7934 -0.6187 58.1018 -63.3015 177.3458 -121.8263 116.7704 -2.5823 179.742 -0.5728 -0.8271 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 244.11679999999984 AuxInfo=1/0/N:17,16,13,14,12,18,11,9,10,15,8,7,4,6,3,2,5,1/CRV:2.3,4.3,6.3,10.3,14.1,17.1/rA:32OOOOO1O1NNCCCCCC3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;;;;s2;s1s7s9;s3s9;s1s11;s4s12;s7;s5s7s8;s14;s14;s6s8s16;s9;s10;s11;s12;s13;s13;s2;s3;s16;s17;s17;s17;s8;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.586003 0.000000 2.998310 2.727363 0.000000 3.640559 5.072170 4.003250 0.000000 2.490051 4.672491 5.100503 4.033031 0.000000 6.143469 6.684145 8.387165 8.470144 4.595752 0.000000 2.337680 3.199831 4.334768 5.213750 2.341309 4.074682 0.000000 4.071176 5.277163 6.535545 6.210372 2.285806 2.309973 2.387459 0.000000 2.369655 1.412826 2.414330 3.878091 3.416270 6.251534 2.456204 4.469480 0.000000 1.436885 2.440367 2.921353 4.427501 2.830115 5.509651 1.435164 3.714688 1.519049 0.000000 2.368789 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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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 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1S|2S 1.13231 0.85934 0.94122 0.91582 1.03273 1.19647 1.21359 0.21451 0.32881 0.37912 1.13229 0.85944 0.94651 0.90202 1.16066 1.07599 1.22945 0.34947 0.32820 0.39319 1.13228 0.85947 0.94458 0.90628 1.21323 1.17633 1.07611 0.44011 0.38355 0.27187 1.13225 0.85957 0.93819 0.90024 1.12554 1.11444 1.23583 0.37907 0.33331 0.42888 1.13245 0.85919 0.97009 0.85201 1.18641 1.16209 1.06077 0.30314 0.30605 0.38343 1.13246 0.85922 0.97226 0.84015 1.06977 1.30821 1.02449 0.22715 0.42482 0.36436 1.15910 0.83105 0.82015 0.71299 0.98322 0.97014 1.16804 0.08729 0.05815 0.41798 1.15914 0.83104 0.83436 0.70439 0.98017 1.01336 1.15309 0.01900 0.21479 0.45226 1.17429 0.81400 0.74453 0.52682 0.92829 0.78035 0.90336 0.11289 0.09421 0.15722 1.17434 0.81396 0.75123 0.55219 0.79309 0.87685 0.91003 0.03166 0.12249 0.12163 1.17434 0.81401 0.74675 0.53360 0.89974 0.79620 0.90024 0.14863 0.00540 0.11182 1.17438 0.81391 0.75064 0.54853 0.77348 0.91440 0.89433 0.05183 0.04741 0.16993 1.17432 0.81413 0.75159 0.57674 0.77813 0.92507 0.92212 0.05580 0.17256 0.21251 1.17441 0.81408 0.77130 0.22286 0.90467 0.88063 0.78319 -0.09158 -0.11066 0.19667 1.17437 0.81436 0.79066 0.12347 0.86912 0.86050 0.80218 0.05225 0.16458 0.14859 1.17425 0.81408 0.74358 0.56260 0.93199 0.90544 0.83329 0.12035 0.16166 0.24830 1.17413 0.81425 0.72398 0.71901 0.95851 0.86468 0.93930 0.22908 0.14223 0.21692 1.17444 0.81409 0.79387 0.20232 0.86011 0.91329 0.76344 0.04569 0.15897 0.15741 0.51987 0.21716 0.52223 0.21200 0.51532 0.18152 0.51800 0.20698 0.52096 0.25840 0.52443 0.24777 0.49968 0.14799 0.50106 0.14331 0.51086 0.21868 0.51111 0.24247 0.51285 0.24251 0.51047 0.23518 0.48501 0.15435 0.49699 0.14944 0.3930 1.0578 -0.7431 1.3512 -141.4891 -97.9155 -100.2448 17.6606 1.2083 6.2151 -28.2726 15.3010 12.9717 17.6606 1.2083 6.2151 -49.0083 -45.0828 -7.1006 24.2678 -4.9045 21.5908 -7.4960 3.1569 -2.2855 -17.9304 -4979.8863 -1384.1934 -331.9096 238.4203 66.5817 118.1182 51.8387 -5.5519 -8.0800 -848.2289 -679.9493 -268.7450 23.5489 9.7174 -6.0568 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.11679999999984 AuxInfo=1/0/N:17,16,13,14,12,18,11,9,10,15,8,7,4,6,3,2,5,1/CRV:2.3,4.3,6.3,10.3,14.1,17.1/rA:32OOOOO1O1NNCCCCCC3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;;;;s2;s1s7s9;s3s9;s1s11;s4s12;s7;s5s7s8;s14;s14;s6s8s16;s9;s10;s11;s12;s13;s13;s2;s3;s16;s17;s17;s17;s8;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.624075 0.000000 3.098417 2.679184 0.000000 3.722327 5.321067 4.009077 0.000000 3.116405 4.048531 5.080270 4.479633 0.000000 6.196521 7.003556 8.603126 8.901992 4.654974 0.000000 2.404398 3.298994 4.465816 5.531887 2.368716 4.142384 0.000000 4.271548 5.175672 6.621412 6.636551 2.321261 2.335762 2.380076 0.000000 2.431392 1.473699 2.456805 4.069473 2.884813 6.498528 2.584458 4.412605 0.000000 1.469336 2.442190 3.002771 4.577814 2.826477 5.617723 1.477897 3.733302 1.550346 0.000000 2.424415 2.495431 1.465464 2.976196 3.796643 7.768069 3.752105 5.613687 1.555546 2.411272 0.000000 1.501511 3.693761 2.428968 2.397950 3.586840 7.441523 3.604838 5.321391 2.434679 2.416145 1.535791 0.000000 2.457273 4.702839 3.779388 1.474618 3.298272 7.509309 4.209404 5.294078 3.284594 3.417794 2.584121 1.534424 0.000000 3.367936 4.127927 5.349532 6.829459 3.646050 3.667920 1.418305 2.751923 3.774047 2.514755 4.919480 4.741742 5.476152 0.000000 3.048876 4.012198 5.270264 5.385792 1.264649 3.652716 1.424527 1.395166 3.076120 2.488002 4.221117 3.985614 4.065105 2.475884 0.000000 4.519290 5.282654 6.693009 7.828669 4.122050 2.435267 2.429505 2.402053 4.930713 3.779105 6.153620 5.905896 6.423127 1.378208 2.857808 0.000000 3.699671 4.246911 5.134327 7.345188 4.890781 4.945454 2.523641 4.263809 4.198777 2.900002 5.128181 5.031762 6.086643 1.512401 3.845459 2.510879 0.000000 4.985747 5.819680 7.344804 7.825641 3.669315 1.263599 2.881421 1.428379 5.284259 4.357132 6.542108 6.244089 6.427082 2.484225 2.536102 1.456091 3.870105 0.000000 2.961300 2.146151 3.397910 4.009732 2.172784 6.185546 2.739220 3.978857 1.099918 2.214301 2.209539 2.903525 3.237371 4.065937 2.690068 5.006933 4.815811 5.053767 0.000000 2.106245 2.416201 2.869806 5.328106 3.884764 6.064101 2.087690 4.466564 2.140737 1.100734 2.836999 3.016902 4.276694 2.548987 3.378028 3.922932 2.324795 4.810512 3.043267 0.000000 3.357084 3.039698 2.128626 2.574913 4.136679 8.441528 4.597515 6.195510 2.234226 3.388324 1.105625 2.198663 2.688390 5.855522 4.815513 7.021518 6.173280 7.257797 2.474097 3.897416 0.000000 2.115891 4.389308 2.458066 2.648140 4.652941 8.285474 4.440415 6.264484 3.330556 3.184286 2.169447 1.102287 2.182009 5.408679 4.968716 6.618645 5.452260 7.085012 3.942085 3.502454 2.760318 0.000000 2.661906 5.567522 4.554358 2.145163 3.704346 7.470812 4.503451 5.403105 4.131851 3.895617 3.514842 2.157063 1.108564 5.631136 4.329642 6.476077 6.247238 6.453686 4.120537 4.720208 3.753375 2.494542 0.000000 2.713195 4.489060 4.223564 2.149705 2.374303 6.813055 3.805647 4.530252 3.042650 3.306131 2.830408 2.182884 1.106460 5.161359 3.348066 5.973965 6.004997 5.783931 2.647513 4.320840 2.859690 3.100023 1.801338 0.000000 4.406697 0.987590 3.394105 5.650568 4.223323 7.235224 3.869592 5.405653 2.036233 3.231062 3.057344 4.355146 5.153464 4.739303 4.322962 5.752910 5.013915 6.123953 2.252402 3.348931 3.296786 5.123225 6.094508 4.792288 0.000000 3.649908 2.070155 0.997143 4.801166 5.274215 8.569037 4.501042 6.671850 2.421578 3.139055 1.992425 3.219640 4.529344 5.290244 5.370711 6.620356 5.009886 7.321855 3.384551 2.840703 2.557921 3.407903 5.361657 4.792996 2.740825 0.000000 5.382908 6.070251 7.463025 8.826097 5.211921 2.713159 3.421597 3.392557 5.861817 4.660131 7.063412 6.815107 7.414482 2.147567 3.947847 1.090159 2.723782 2.180572 6.020437 4.612807 7.977991 7.444147 7.418320 7.022366 6.561128 7.347433 0.000000 3.214169 4.472289 4.740198 6.898730 5.083722 5.629432 2.835438 4.765564 4.235840 2.817941 4.847358 4.537024 5.670219 2.178598 4.176083 3.259103 1.105174 4.526868 4.973805 2.175729 5.940179 4.770646 5.728427 5.779771 5.355004 4.791675 3.514840 0.000000 4.005994 3.613534 4.733656 7.444230 5.168271 5.609681 2.876302 4.796263 3.930777 2.945546 4.905468 5.131000 6.313978 2.183208 4.236265 3.234331 1.105412 4.520544 4.643385 2.138418 5.916093 5.553106 6.645974 6.230896 4.356396 4.415838 3.463743 1.788628 0.000000 4.708727 5.249012 6.185810 8.394000 5.756513 4.909436 3.426193 4.751259 5.278858 3.984135 6.227437 6.084875 7.101548 2.141014 4.614236 2.575968 1.100599 4.031183 5.848945 3.415540 7.273789 6.461125 7.181439 7.005504 5.967116 6.032371 2.321572 1.784055 1.783221 0.000000 4.955300 5.852257 7.296534 6.834086 2.499008 2.533621 3.295662 1.025235 5.020808 4.535194 6.161576 5.846822 5.564870 3.776998 2.054832 3.334594 5.288616 2.100532 4.400940 5.363586 6.604609 6.828364 5.648671 4.685081 5.965506 7.377711 4.244342 5.764420 5.803487 5.759700 0.000000 4.461892 6.144283 4.989921 0.988863 4.787575 9.201158 6.143966 6.949766 4.854504 5.345751 3.899268 3.272840 2.029258 7.461660 5.799918 8.355646 8.097293 8.203321 4.626129 6.174643 3.421875 3.539229 2.403697 2.453111 6.397253 5.757910 9.375005 7.673245 8.259482 9.124124 7.011430 0.000000 0.7343594 0.2673435 0.2283016 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= 202 202 202 202 202 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 8438 LenP2D= 27809. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.78D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 202 202 202 202 202 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -948.656156194421 -948.212876010766 0.443280183656 -948.965702694764 -0.752826683998 -949.074116826253 -0.108414131490 -949.111970461092 -0.037853634839 -949.118201374763 -0.006230913671 -949.118616032077 -0.000414657314 -949.118664555353 -0.000048523275 -949.118674330566 -0.000009775213 -949.118610885902 0.000063444663 -949.118608946985 0.000001938917 -949.118611532077 -0.000002585092 -949.118611489608 0.000000042470 -949.118611557948 -0.000000068340 -949.118611561930 -0.000000003982 -949.118611562001 -0.000000000072 -949.118611562039 -0.000000000037 -949.118611562047 -0.000000000008 -949.118611562 18 9.465135296959e+02 -5.175622132134e+03 1.804099981018e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.54631853e-01 4.16184711e-01 -2.92348755e-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 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002654109 0.006645189 0.030512562 -0.008352138 0.026758558 -0.004548772 -0.023783157 0.021075057 -0.006373438 -0.041756811 0.008276971 -0.006969743 -0.012615899 -0.028291490 -0.006701343 0.050019123 -0.029334994 -0.010640883 0.037992011 -0.003256321 -0.000339138 -0.006192628 -0.002500685 0.001248554 -0.004367590 -0.009544753 -0.010491160 -0.007630750 -0.011904358 0.008589802 -0.008198992 -0.003353483 0.000892948 -0.013696032 -0.027366970 -0.013021430 0.012016755 -0.005527215 -0.003025746 -0.019167353 0.021703410 0.006355553 0.006131007 0.008952069 0.000482297 0.016407835 -0.022780449 -0.005460697 0.008548257 0.004479260 0.003734017 -0.014649340 0.049768888 0.008170098 0.003706524 -0.011154817 0.000051102 0.007686238 0.012069158 -0.003209912 -0.003670141 -0.002431289 0.000123831 -0.005181230 0.001105427 0.001599161 0.008469586 -0.001667114 0.008977236 0.016368904 0.002895612 0.002877870 0.010673480 0.005534868 -0.012476536 0.006416013 0.005614164 0.015394762 0.002379622 0.001184274 -0.000341555 -0.006547858 0.002560137 0.004416188 -0.010799295 0.003381649 -0.001901086 0.005579645 -0.002842160 -0.000416523 -0.002393114 -0.008194312 -0.000061929 -0.006046782 -0.011854282 -0.007446089 0.050019123 0.014152909 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -949.174985267559 -949.175076777178 -0.000091509619 -949.175074553946 0.000002223233 -949.175078105937 -0.000003551991 -949.175189392809 -0.000111286873 -949.175189191103 0.000000201707 -949.175189684227 -0.000000493124 -949.175189766420 -0.000000082193 -949.175189823713 -0.000000057293 -949.175189825522 -0.000000001809 -949.175189825625 -0.000000000104 -949.175189825665 -0.000000000040 -949.175189825653 0.000000000011 -949.175189826 13 9.450147185892e+02 -5.097037203585e+03 1.766118296541e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 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= 21736 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.803701 -18.779512 -18.765589 -18.765002 -18.759583 -18.750304 -14.085299 -14.061793 -10.063174 -10.023461 -10.010413 -9.997454 -9.979636 -9.961425 -9.957142 -9.943725 -9.927646 -9.925687 -1.004416 -0.978317 -0.961370 -0.956116 -0.929484 -0.926483 -0.906563 -0.862444 -0.757508 -0.719014 -0.708672 -0.685390 -0.637256 -0.610202 -0.594819 -0.572182 -0.543006 -0.538966 -0.505898 -0.496715 -0.471960 -0.464634 -0.455694 -0.444333 -0.428165 -0.423007 -0.410071 -0.407251 -0.406790 -0.402065 -0.386357 -0.380486 -0.374172 -0.366215 -0.358898 -0.356494 -0.337560 -0.327083 -0.315164 -0.300059 -0.291335 -0.286846 -0.264126 -0.255837 -0.251358 -0.230717 -0.226801 -0.222833 -0.217376 -0.216786 -0.084213 -0.053916 -0.006406 0.018620 0.043361 0.050724 0.059826 0.067097 0.075699 0.081477 0.087838 0.099438 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80.075383 80.073742 105.852171 105.848516 105.845938 105.845808 105.843950 105.840055 9.450147185892D+02 PT6375S 2017-06-19T17:23:03.000+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 O O O O O O N N C C C C C C C C C C H H H H H H H H H H H H H H -0.213928 -0.377223 -0.403807 -0.447328 -0.215630 -0.222890 -0.208107 -0.361607 -0.235944 -0.147473 -0.130723 -0.138850 -0.382979 0.454438 0.199926 -0.495551 -0.782091 0.116376 0.262963 0.265771 0.303164 0.275014 0.220645 0.227806 0.352331 0.355633 0.270452 0.246427 0.244639 0.254344 0.360638 0.353566 0.00000 -18.75030 -14.08530 -14.06179 -10.06317 -10.02346 -10.01041 -9.99745 -9.97964 -9.96143 -9.95714 -9.94372 -9.92765 -9.92569 -1.00442 -0.97832 -0.96137 -0.95612 -0.92948 -0.92648 -0.90656 -0.86244 -0.75751 -0.71901 -0.70867 -0.68539 -0.63726 -0.61020 -0.59482 -0.57218 -0.54301 -0.53897 -0.50590 -0.49671 -0.47196 -0.46463 -0.45569 -0.44433 -0.42817 -0.42301 -0.41007 -0.40725 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193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.80370 -18.77951 -18.76559 -18.76500 -18.75958 -18.75030 -14.08530 -14.06179 -10.06317 -10.02346 -10.01041 -9.99745 -9.97964 -9.96143 -9.95714 -9.94372 -9.92765 -9.92569 -1.00442 -0.97832 -0.96137 -0.95612 -0.92948 -0.92648 -0.90656 -0.86244 -0.75751 -0.71901 -0.70867 -0.68539 -0.63726 -0.61020 -0.59482 -0.57218 -0.54301 -0.53897 -0.50590 -0.49671 -0.47196 -0.46463 -0.45569 -0.44433 -0.42817 -0.42301 -0.41007 -0.40725 -0.40679 -0.40206 -0.38636 -0.38049 -0.37417 -0.36621 -0.35890 -0.35649 -0.33756 -0.32708 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5PZ 6PX 6PY 6PZ 8 N 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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 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 O 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 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13243 0.85928 0.94886 0.91913 1.01564 1.22689 1.15594 0.24490 0.38075 0.36767 1.13233 0.85950 0.94168 0.91210 1.34083 1.07451 1.02657 0.55884 0.37326 0.25021 1.13235 0.85944 0.94460 0.92409 1.28574 0.96395 1.18872 0.49756 0.22261 0.43155 1.13235 0.85952 0.94319 0.91895 1.04120 1.05901 1.33502 0.34568 0.30843 0.52029 1.13248 0.85921 0.96714 0.86956 1.15899 1.14766 1.08489 0.32962 0.35794 0.38102 1.13254 0.85916 0.97607 0.85675 1.06646 1.20913 1.09529 0.25312 0.40163 0.39380 1.15919 0.83102 0.82365 0.72825 0.97006 1.01009 1.10727 0.10278 0.15239 0.33233 1.15920 0.83103 0.83321 0.73095 0.96774 1.03821 1.11128 0.03239 0.28235 0.40245 1.17441 0.81402 0.74009 0.60171 0.89529 0.77273 0.88810 0.07330 0.14843 0.19093 1.17445 0.81399 0.74958 0.57167 0.77280 0.91885 0.84103 -0.00174 0.11416 0.08328 1.17442 0.81406 0.74352 0.55973 0.88653 0.77741 0.89340 0.14677 -0.00854 0.12621 1.17448 0.81392 0.75355 0.54403 0.73100 0.89778 0.91254 0.04967 0.01867 0.14050 1.17441 0.81420 0.74577 0.62754 0.73733 0.89364 0.95799 0.05582 0.14143 0.24665 1.17449 0.81407 0.77583 0.26584 0.89150 0.85514 0.78115 -0.10498 -0.02294 0.10012 1.17445 0.81435 0.79276 0.14465 0.86398 0.83537 0.80415 0.03885 0.15405 0.14446 1.17426 0.81414 0.74367 0.55067 0.92099 0.88390 0.85525 0.09446 0.16056 0.24435 1.17416 0.81428 0.72358 0.73468 0.95273 0.87641 0.91703 0.24924 0.15506 0.20225 1.17455 0.81409 0.79488 0.22281 0.83623 0.86921 0.78608 0.04606 0.14854 0.16122 0.50894 0.17037 0.51718 0.22710 0.51331 0.22987 0.51240 0.21528 0.51454 0.27098 0.51129 0.23344 0.48391 0.14636 0.47488 0.16726 0.50872 0.23368 0.50483 0.22405 0.50507 0.23957 0.50898 0.24444 0.48177 0.15789 0.48843 0.15749 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 O O O O O O N N C C C C C C C C C C H H H H H H H H H H H H H H -0.251496 -0.469833 -0.450603 -0.463623 -0.288511 -0.243956 -0.217015 -0.388813 -0.299016 -0.038072 -0.113518 -0.036129 -0.394755 0.469789 0.232923 -0.442258 -0.799429 0.146329 0.320694 0.255720 0.256829 0.272319 0.214480 0.255266 0.369732 0.357863 0.257608 0.271113 0.255366 0.246583 0.360336 0.354078 0.00000 -5.14648133e-01 6.14388684e-01 -7.48380395e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3081 1.5616 -1.9022 2.7871 -137.4999 -93.1424 -97.7498 15.0587 10.0944 -1.8577 -28.0359 16.3217 11.7142 15.0587 10.0944 -1.8577 -91.3873 -45.0183 -0.3592 -19.0710 2.7807 9.0532 -10.2872 10.4128 11.5017 22.8439 -5365.5536 -1146.5633 -477.5250 276.2913 150.8952 81.2425 -39.3874 32.7685 -94.4090 -789.3947 -752.3060 -283.7260 -15.0998 29.1511 -35.5792 0 -949.1751898 3.574E-9 8.202E-5 -20.8439958,12.1347692,8.7092266,11.1958001,7.5049389,-1.3811269 C01 [X(C10H14N2O6)] -0.5146481 0.6143887 -0.7483804 @ 0.000023031 0.000128178 -0.000249297 -0.000019982 0.000148218 0.000019255 0.000100943 -0.000024275 -0.000212400 -0.000018804 -0.000020872 -0.000187221 -0.000072795 -0.000056038 -0.000002863 0.000007337 -0.000021262 0.000047667 0.000214746 -0.000061855 0.000081603 0.000104583 -0.000054546 0.000110498 0.000076179 -0.000188301 -0.000008096 -0.000266963 -0.000112542 0.000140349 -0.000055327 0.000093921 0.000133746 0.000172523 -0.000092856 0.000040798 0.000094209 0.000101983 0.000155774 -0.000074880 0.000010781 -0.000004732 -0.000085253 0.000097666 -0.000067294 0.000036249 0.000026349 0.000027290 -0.000010610 -0.000022825 -0.000001091 -0.000028632 0.000040199 -0.000150265 -0.000012688 -0.000028460 0.000025236 0.000011868 0.000031540 0.000056315 -0.000041272 0.000017727 -0.000012958 -0.000035639 0.000016092 -0.000019196 -0.000002318 -0.000031053 -0.000055892 -0.000008438 0.000019033 -0.000029524 0.000000588 -0.000000330 -0.000005918 -0.000062306 0.000027766 0.000058392 0.000000240 -0.000024024 0.000008410 0.000014320 0.000012784 -0.000011212 -0.000034543 -0.000006046 -0.000025191 0.000012197 -0.000012461 0.000020696 -0.000008832 -0.000005221 -0.000009449 -0.000029731 -0.000009270 0.000126569 244.11679999999984 AuxInfo=1/0/N:17,16,13,14,12,18,11,9,10,15,8,7,4,6,3,2,5,1/CRV:2.3,4.3,6.3,10.3,14.1,17.1/rA:32OOOOO1O1NNCCCCCC3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;;;;s2;s1s7s9;s3s9;s1s11;s4s12;s7;s5s7s8;s14;s14;s6s8s16;s9;s10;s11;s12;s13;s13;s2;s3;s16;s17;s17;s17;s8;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000092887 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C10H14N2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 244.11679999999984 0 1 AuxInfo=1/0/N:17,16,13,14,12,18,11,9,10,15,8,7,4,6,3,2,5,1/CRV:2.3,4.3,6.3,10.3,14.1,17.1/rA:32OOOOO1O1NNCCCCCC3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;;;;s2;s1s7s9;s3s9;s1s11;s4s12;s7;s5s7s8;s14;s14;s6s8s16;s9;s10;s11;s12;s13;s13;s2;s3;s16;s17;s17;s17;s8;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5186.inp" -scrdir="/scratch/" chk=000092887-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 000092887 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 16 16 16 16 16 16 14 14 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 15.9949146 14.0030740 14.0030740 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 0 2 2 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 (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| 0.000417 0.000102 0.057393 0.017078 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.933757e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1436.7289900799 208 488 208 68 68 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 32 32 32 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 0 244.11679999999984 AuxInfo=1/0/N:17,16,13,14,12,18,11,9,10,15,8,7,4,6,3,2,5,1/CRV:2.3,4.3,6.3,10.3,14.1,17.1/rA:32OOOOO1O1NNCCCCCC3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;;;;s2;s1s7s9;s3s9;s1s11;s4s12;s7;s5s7s8;s14;s14;s6s8s16;s9;s10;s11;s12;s13;s13;s2;s3;s16;s17;s17;s17;s8;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.624076 0.000000 3.098417 2.679185 0.000000 3.722327 5.321067 4.009077 0.000000 3.116404 4.048531 5.080270 4.479633 0.000000 6.196520 7.003556 8.603126 8.901992 4.654974 0.000000 2.404398 3.298994 4.465816 5.531887 2.368715 4.142384 0.000000 4.271549 5.175672 6.621413 6.636552 2.321262 2.335762 2.380076 0.000000 2.431393 1.473699 2.456805 4.069473 2.884813 6.498528 2.584458 4.412605 0.000000 1.469335 2.442191 3.002772 4.577814 2.826476 5.617723 1.477897 3.733302 1.550347 0.000000 2.424416 2.495431 1.465465 2.976195 3.796642 7.768068 3.752104 5.613687 1.555545 2.411272 0.000000 1.501512 3.693762 2.428968 2.397949 3.586839 7.441523 3.604839 5.321392 2.434679 2.416145 1.535791 0.000000 2.457274 4.702839 3.779388 1.474618 3.298271 7.509309 4.209404 5.294078 3.284594 3.417794 2.584120 1.534423 0.000000 3.367936 4.127927 5.349532 6.829458 3.646049 3.667920 1.418305 2.751923 3.774047 2.514754 4.919479 4.741742 5.476152 0.000000 3.048876 4.012199 5.270264 5.385792 1.264649 3.652716 1.424527 1.395166 3.076121 2.488001 4.221117 3.985615 4.065105 2.475884 0.000000 4.519290 5.282655 6.693010 7.828669 4.122050 2.435267 2.429505 2.402053 4.930714 3.779105 6.153620 5.905896 6.423127 1.378208 2.857808 0.000000 3.699670 4.246911 5.134327 7.345188 4.890780 4.945453 2.523641 4.263809 4.198777 2.900002 5.128181 5.031762 6.086643 1.512401 3.845459 2.510879 0.000000 4.985747 5.819680 7.344804 7.825641 3.669315 1.263598 2.881421 1.428379 5.284259 4.357132 6.542108 6.244089 6.427082 2.484225 2.536101 1.456092 3.870105 0.000000 2.961300 2.146152 3.397910 4.009732 2.172783 6.185546 2.739220 3.978858 1.099918 2.214301 2.209538 2.903525 3.237371 4.065936 2.690068 5.006933 4.815811 5.053767 0.000000 2.106245 2.416202 2.869807 5.328106 3.884764 6.064100 2.087690 4.466564 2.140738 1.100735 2.837000 3.016903 4.276694 2.548987 3.378028 3.922932 2.324795 4.810512 3.043267 0.000000 3.357085 3.039698 2.128626 2.574913 4.136679 8.441528 4.597515 6.195511 2.234226 3.388324 1.105625 2.198663 2.688390 5.855522 4.815514 7.021518 6.173280 7.257797 2.474097 3.897417 0.000000 2.115891 4.389308 2.458066 2.648139 4.652941 8.285473 4.440415 6.264484 3.330557 3.184286 2.169448 1.102287 2.182009 5.408679 4.968716 6.618645 5.452260 7.085012 3.942085 3.502455 2.760318 0.000000 2.661906 5.567522 4.554358 2.145162 3.704345 7.470813 4.503451 5.403106 4.131852 3.895617 3.514842 2.157063 1.108564 5.631136 4.329642 6.476077 6.247238 6.453686 4.120537 4.720208 3.753375 2.494541 0.000000 2.713196 4.489060 4.223565 2.149705 2.374303 6.813055 3.805647 4.530252 3.042651 3.306131 2.830407 2.182884 1.106460 5.161359 3.348066 5.973965 6.004997 5.783930 2.647513 4.320840 2.859690 3.100023 1.801339 0.000000 4.406697 0.987591 3.394105 5.650568 4.223322 7.235224 3.869592 5.405654 2.036233 3.231063 3.057343 4.355146 5.153463 4.739303 4.322962 5.752910 5.013916 6.123953 2.252402 3.348932 3.296787 5.123225 6.094509 4.792288 0.000000 3.649908 2.070155 0.997143 4.801165 5.274214 8.569036 4.501042 6.671850 2.421578 3.139055 1.992425 3.219640 4.529343 5.290244 5.370711 6.620356 5.009886 7.321855 3.384551 2.840703 2.557921 3.407903 5.361657 4.792996 2.740825 0.000000 5.382908 6.070250 7.463025 8.826096 5.211920 2.713159 3.421596 3.392557 5.861817 4.660130 7.063411 6.815107 7.414482 2.147567 3.947847 1.090159 2.723782 2.180573 6.020437 4.612806 7.977991 7.444147 7.418320 7.022365 6.561128 7.347432 0.000000 3.214169 4.472289 4.740197 6.898729 5.083722 5.629432 2.835438 4.765565 4.235840 2.817941 4.847358 4.537025 5.670219 2.178598 4.176083 3.259103 1.105173 4.526868 4.973804 2.175728 5.940179 4.770646 5.728427 5.779771 5.355004 4.791674 3.514840 0.000000 4.005994 3.613534 4.733656 7.444230 5.168271 5.609681 2.876302 4.796264 3.930778 2.945546 4.905468 5.131001 6.313978 2.183209 4.236266 3.234332 1.105413 4.520544 4.643385 2.138418 5.916094 5.553107 6.645974 6.230897 4.356397 4.415838 3.463742 1.788628 0.000000 4.708727 5.249013 6.185810 8.394000 5.756512 4.909435 3.426193 4.751259 5.278859 3.984135 6.227437 6.084876 7.101548 2.141014 4.614235 2.575968 1.100600 4.031182 5.848945 3.415540 7.273789 6.461126 7.181440 7.005504 5.967116 6.032371 2.321571 1.784056 1.783222 0.000000 4.955300 5.852257 7.296534 6.834085 2.499008 2.533621 3.295661 1.025234 5.020808 4.535193 6.161575 5.846822 5.564870 3.776998 2.054831 3.334594 5.288615 2.100532 4.400940 5.363586 6.604609 6.828363 5.648671 4.685080 5.965505 7.377710 4.244342 5.764420 5.803487 5.759699 0.000000 4.461892 6.144284 4.989922 0.988863 4.787575 9.201158 6.143966 6.949766 4.854504 5.345751 3.899268 3.272840 2.029258 7.461660 5.799918 8.355646 8.097293 8.203321 4.626129 6.174644 3.421874 3.539229 2.403697 2.453112 6.397252 5.757910 9.375005 7.673245 8.259482 9.124124 7.011430 0.000000 C10H14N2O6 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 0 244.11679999999984 AuxInfo=1/0/N:17,16,13,14,12,18,11,9,10,15,8,7,4,6,3,2,5,1/CRV:2.3,4.3,6.3,10.3,14.1,17.1/rA:32OOOOO1O1NNCCCCCC3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;;;;s2;s1s7s9;s3s9;s1s11;s4s12;s7;s5s7s8;s14;s14;s6s8s16;s9;s10;s11;s12;s13;s13;s2;s3;s16;s17;s17;s17;s8;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7343594 0.2673435 0.2283016 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= 9316 NPrTT= 48006 LenC2= 8438 LenP2D= 27809. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.78D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 202 202 202 202 202 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -948.746244793532 -948.285661482376 0.460583311155 -949.013154247420 -0.727492765044 -949.105917043367 -0.092762795946 -949.167379461444 -0.061462418077 -949.174211998673 -0.006832537229 -949.174959288730 -0.000747290057 -949.175041551536 -0.000082262806 -949.175062280877 -0.000020729340 -949.175186334898 -0.000124054021 -949.175182819981 0.000003514917 -949.175187022502 -0.000004202521 -949.175187005020 0.000000017482 -949.175187069787 -0.000000064767 -949.175187077655 -0.000000007868 -949.175187077767 -0.000000000112 -949.175187077791 -0.000000000024 -949.175187077821 -0.000000000030 -949.175187078 18 9.450148087573e+02 -5.097037393670e+03 1.766118407755e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953522. IVT= 151246 IEndB= 151246 NGot= 939524096 MDV= 703135135 LenX= 703135135 LenY= 703091430 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= 21736 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811803. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 9.62D-15 1.01D-09 XBig12= 3.65D+02 6.94D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.62D-15 1.01D-09 XBig12= 2.04D+02 2.42D+00. 96 vectors produced by pass 2 Test12= 9.62D-15 1.01D-09 XBig12= 8.54D-01 1.13D-01. 96 vectors produced by pass 3 Test12= 9.62D-15 1.01D-09 XBig12= 6.93D-04 2.87D-03. 73 vectors produced by pass 4 Test12= 9.62D-15 1.01D-09 XBig12= 1.73D-07 3.87D-05. 9 vectors produced by pass 5 Test12= 9.62D-15 1.01D-09 XBig12= 1.33D-11 4.37D-07. 2 vectors produced by pass 6 Test12= 9.62D-15 1.01D-09 XBig12= 2.25D-15 3.40D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 468 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.909 2.517 137.800 2.111 -9.309 98.227 352.248 19.569 240.481 5.307 -27.619 164.603 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2265.800S 2017-06-19T17:32:37.000+02:00 -18.80370 -18.77949 -18.76557 -18.76500 -18.75960 -18.75031 -14.08529 -14.06180 -10.06317 -10.02346 -10.01041 -9.99745 -9.97963 -9.96143 -9.95714 -9.94373 -9.92765 -9.92569 -1.00441 -0.97832 -0.96137 -0.95611 -0.92948 -0.92649 -0.90656 -0.86244 -0.75751 -0.71902 -0.70867 -0.68539 -0.63726 -0.61020 -0.59482 -0.57218 -0.54301 -0.53896 -0.50590 -0.49672 -0.47196 -0.46464 -0.45570 -0.44433 -0.42816 -0.42301 -0.41007 -0.40725 -0.40679 -0.40206 -0.38636 -0.38048 -0.37417 -0.36621 -0.35890 -0.35649 -0.33756 -0.32708 -0.31516 -0.30005 -0.29134 -0.28685 -0.26412 -0.25583 -0.25136 -0.23071 -0.22681 -0.22283 -0.21737 -0.21679 -0.08421 -0.05391 -0.00641 0.01863 0.04336 0.05072 0.05983 0.06709 0.07569 0.08148 0.08784 0.09944 0.10693 0.11375 0.11602 0.12562 0.12964 0.13642 0.13930 0.14353 0.14865 0.15449 0.16403 0.16909 0.17264 0.18854 0.19357 0.21437 0.21718 0.21828 0.23063 0.23251 0.24421 0.24931 0.25324 0.27068 0.28164 0.28287 0.29677 0.30684 0.31435 0.32011 0.33705 0.34177 0.34609 0.35975 0.37289 0.37567 0.37979 0.39367 0.40144 0.40674 0.41653 0.42248 0.43360 0.43638 0.44884 0.45126 0.47667 0.47942 0.50642 0.50992 0.52123 0.53217 0.55656 0.56771 0.59413 0.61861 0.63530 0.64929 0.67319 0.67739 0.69999 0.71748 0.72572 0.74797 0.76736 0.77252 0.77313 0.80052 0.80207 0.81332 0.81982 0.82449 0.84145 0.85966 0.87093 0.88012 0.90262 0.91424 0.92493 0.94594 0.96391 0.97116 0.97619 0.99014 1.02357 1.04031 1.04434 1.05363 1.06573 1.08091 1.09467 1.11571 1.13105 1.17790 1.18333 1.20849 1.23936 1.28639 1.29939 1.33372 1.33584 1.35946 1.41977 1.53454 1.62686 1.69019 1.69794 1.71809 1.77982 1.81278 22.30753 22.38353 22.43139 22.48445 22.51054 22.56252 22.60106 22.60689 22.64418 22.68330 31.44191 31.48755 41.46312 41.48468 41.53486 41.54666 41.55228 41.56599 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 O O O O O O N N C C C C C C C C C C H H H H H H H H H H H H H H -0.251542 -0.469776 -0.450588 -0.463623 -0.288525 -0.243951 -0.217073 -0.388771 -0.299176 -0.037943 -0.113301 -0.036292 -0.394653 0.469660 0.232861 -0.442155 -0.799362 0.146310 0.320686 0.255786 0.256743 0.272347 0.214458 0.255248 0.369736 0.357865 0.257580 0.271084 0.255367 0.246585 0.360346 0.354070 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 O O O O O O N N C C C C C C C C C C -0.251542 -0.100041 -0.092723 -0.109553 -0.288525 -0.243951 -0.217073 -0.028425 0.021510 0.217843 0.143442 0.236054 0.075054 0.469660 0.232861 -0.184575 -0.026326 0.146310 0.00000 4.96423662e-01 5.49971051e-01 8.08224757e-01 1.90908689e+02 2.51703351e+00 1.37799875e+02 2.11145490e+00 -9.30872976e+00 9.82266561e+01 -6.4627 0.0003 0.0006 0.0006 2.0896 10.0301 32.9048 39.8958 59.2720 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.7368 39.8913 59.2632 66.8345 107.7063 146.9924 166.2743 175.2077 184.6226 189.1965 217.2693 233.0694 239.5747 260.1994 275.6347 278.0218 343.7969 350.6750 375.8182 398.5043 444.7443 462.9336 500.0253 516.2826 539.0851 552.5316 563.7785 597.3624 604.3547 650.6920 684.1081 708.5742 727.5338 774.0715 818.7845 831.7916 844.8354 896.3566 908.5605 952.7397 972.6118 973.4066 989.9115 998.5439 1022.8191 1035.4654 1053.3052 1055.9982 1075.8605 1098.3306 1155.8969 1174.6512 1178.7510 1188.6069 1215.0178 1227.4888 1236.5998 1260.2524 1274.6493 1285.9747 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