Gaussian 09 GINC-KIMIK2019 CBGUSER 000066931 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 162.12709999999998 0 1 AuxInfo=1/0/N:12,13,9,10,11,6,7,8,4,5,2,3,1/E:(1,2)(4,5)(7,8)(9,10)(11,12)/rA:38NNNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;s2s4;s3s5;s6;s2;s3;s10;s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s3;s9;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2302.inp" -scrdir="/scratch/" chk=000066931.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 000066931 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 14 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 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 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 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 4 5 6 7 10 24 8 11 25 7 14 15 8 16 17 9 18 19 20 21 22 23 26 27 28 12 29 30 13 31 32 33 34 35 36 37 38 1.4625 1.4625 1.4624 1.4588 1.4558 1.0198 1.4589 1.4557 1.0196 1.5258 1.0983 1.0929 1.5258 1.0985 1.0954 1.5193 1.0972 1.0931 1.0971 1.0932 1.0971 1.0926 1.0944 1.0955 1.0962 1.5194 1.0962 1.0965 1.5193 1.0963 1.0965 1.0953 1.0952 1.0947 1.0952 1.0953 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 4 4 5 7 7 10 8 8 11 1 1 1 7 7 14 1 1 1 8 8 16 1 1 1 9 9 18 2 2 2 4 4 20 3 3 3 5 5 22 6 6 6 26 26 27 2 2 2 12 12 29 3 3 3 13 13 31 10 10 10 33 33 34 11 11 11 36 36 37 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 5 6 6 10 24 24 11 25 25 7 14 15 14 15 15 8 16 17 16 17 17 9 18 19 18 19 19 4 20 21 20 21 21 5 22 23 22 23 23 26 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 110.4578 110.4548 110.4579 110.8663 109.8682 109.76 110.8658 109.883 109.778 110.1613 111.3319 112.1314 110.6772 104.5854 107.7366 110.1645 111.1303 111.194 110.3307 106.2813 107.6022 111.1796 112.1372 111.2141 109.6942 104.4716 107.818 110.1664 110.0923 106.6442 109.8189 111.6495 108.4076 110.1734 110.1725 105.9886 109.8994 111.9219 108.6074 112.5317 111.8903 109.4966 109.1232 106.3164 107.1962 111.1888 110.1316 110.5381 108.4722 108.6335 107.7816 111.1829 110.1405 110.5594 108.4688 108.6149 107.7786 111.1415 111.2031 110.2256 108.2399 107.9631 107.9448 111.1482 111.2117 110.2244 108.241 107.9508 107.9412 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 10 10 10 24 24 24 7 7 7 24 24 24 11 11 11 25 25 25 8 8 8 25 25 25 1 1 1 14 14 14 15 15 15 1 1 1 16 16 16 17 17 17 1 1 1 18 18 18 19 19 19 2 2 2 29 29 29 30 30 30 3 3 3 31 31 31 32 32 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 7 14 15 7 14 15 8 16 17 8 16 17 9 18 19 9 18 19 4 20 21 4 20 21 12 29 30 12 29 30 5 22 23 5 22 23 13 31 32 13 31 32 2 20 21 2 20 21 2 20 21 3 22 23 3 22 23 3 22 23 26 27 28 26 27 28 26 27 28 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 -175.9577 60.867 -59.9226 61.5429 -61.6324 177.578 59.0502 -63.5469 176.6129 -178.4522 58.9508 -60.8894 179.9966 56.7803 -64.0346 57.4972 -65.7191 173.466 178.8748 -59.864 57.5423 57.3774 178.6386 -63.9551 179.7106 59.4435 -59.5475 -58.7285 -178.9956 62.0134 178.8784 -59.7029 57.6119 57.3488 178.7675 -63.9176 179.7019 59.437 -59.5694 -58.7069 -178.9718 62.0218 179.2425 57.8183 -62.4588 -57.2004 -178.6246 61.0983 58.5636 -62.8606 176.8623 179.2499 57.6687 -63.0931 -57.684 -179.2652 59.9731 58.6874 -62.8938 176.3444 -75.7538 47.5395 166.2416 48.8515 172.1448 -69.1532 164.1944 -72.5123 46.1897 -59.8375 60.8241 -179.4982 61.4064 -177.932 -58.2544 178.3061 -61.0323 58.6453 -59.8417 60.8316 -179.4906 61.4072 -177.9195 -58.2417 178.2913 -61.0353 58.6425 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 203 228 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 38 38 38 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= 8256 NPrTT= 40251 LenC2= 7360 LenP2D= 23499. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 3.40D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00248 0.00283 0.00413 0.00477 0.00510 0.00516 0.00707 0.00876 0.00915 0.00919 0.00951 0.00979 0.02406 0.02453 0.02543 0.04333 0.04359 0.04378 0.04400 0.04417 0.04493 0.04786 0.05556 0.05576 0.05591 0.05616 0.05626 0.05634 0.05637 0.05642 0.05646 0.05683 0.05685 0.05706 0.05718 0.09058 0.09116 0.09238 0.09259 0.09407 0.09472 0.09638 0.11778 0.11785 0.12484 0.12690 0.12734 0.12744 0.12830 0.12896 0.13456 0.15877 0.15986 0.15999 0.16000 0.16003 0.16005 0.16011 0.16029 0.16180 0.18807 0.20198 0.21551 0.21657 0.21879 0.21897 0.22226 0.22885 0.23123 0.25797 0.28708 0.29913 0.30416 0.30431 0.30740 0.31253 0.32626 0.33879 0.33923 0.34003 0.34031 0.34070 0.34076 0.34103 0.34104 0.34143 0.34189 0.34202 0.34212 0.34217 0.34234 0.34271 0.34283 0.34308 0.34405 0.34445 0.34509 0.34649 0.35133 0.36868 0.37159 0.37381 0.37507 0.37993 0.41095 0.43010 0.44285 0.44390 RFO step: Lambda=-6.15082001D-08. 1 2 0.00062715 0.00000022 0.00000024 0.00000020 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 A64 A65 A66 A67 A68 A69 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 2.80318 2.80226 2.80992 2.79409 2.79593 1.94852 2.79449 2.79599 1.94852 2.91430 2.12017 2.08661 2.91411 2.11989 2.08566 2.91113 2.11726 2.09017 2.09031 2.11619 2.09013 2.11586 2.08816 2.08613 2.09066 2.90698 2.09379 2.11741 2.90701 2.09384 2.11731 2.08638 2.09273 2.08817 2.08649 2.09264 2.08815 1.97644 1.97330 1.98067 2.00312 1.94285 1.93816 2.00261 1.94207 1.93798 1.96152 1.94628 1.90765 1.90787 1.88123 1.85512 1.95875 1.94744 1.90801 1.90825 1.88159 1.85579 1.97126 1.94439 1.87832 1.91480 1.89440 1.85603 1.92472 1.89669 1.97254 1.89318 1.91639 1.85755 1.92465 1.89539 1.97279 1.89405 1.91600 1.85823 1.95085 1.92125 1.92926 1.88250 1.87903 1.89934 1.93735 1.88105 1.96446 1.91195 1.91014 1.85648 1.93678 1.88142 1.96442 1.91223 1.90983 1.85681 1.92496 1.94017 1.93526 1.88533 1.89751 1.87899 1.92486 1.93948 1.93539 1.88560 1.89764 1.87927 -2.55820 1.57560 -0.47039 1.44107 -0.70830 -2.75430 1.40088 -0.74782 -2.79556 -2.60208 1.53241 -0.51533 -2.68647 1.43236 -0.59582 1.31492 -0.84944 -2.87761 -3.08262 -1.00958 1.04818 0.98042 3.05346 -1.17196 -3.13044 1.05901 -0.98261 -0.90791 -3.00165 1.23992 -3.07033 -0.99706 1.06086 0.99407 3.06734 -1.15793 -3.12138 1.06782 -0.97441 -0.90051 -2.99450 1.24646 -3.08261 1.12540 -0.89789 -0.91185 -2.98703 1.27287 1.09745 -0.97773 -3.00101 -3.07280 1.13630 -0.88808 -0.90221 -2.97630 1.28251 1.10827 -0.96582 -2.99019 -1.06110 1.03057 3.12939 1.11941 -3.07210 -0.97328 3.14070 -1.05081 1.04801 -1.00883 1.08193 -3.11166 1.06641 -3.12602 -1.03642 3.09555 -1.09688 0.99272 -1.00614 1.08445 -3.10915 1.06940 -3.12320 -1.03361 3.09891 -1.09369 0.99590 0.00006 0.00004 0.00004 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00004 0.00002 0.00000 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00004 0.00002 -0.00005 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00001 -0.00004 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00011 0.00009 -0.00004 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 -0.00005 0.00002 0.00006 -0.00008 0.00001 0.00003 -0.00006 -0.00002 -0.00004 0.00003 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00008 0.00010 -0.00005 -0.00004 -0.00004 0.00003 -0.00005 -0.00008 0.00001 -0.00004 -0.00005 0.00004 0.00013 -0.00018 0.00011 -0.00004 0.00005 -0.00004 0.00010 -0.00004 -0.00003 -0.00006 -0.00002 0.00003 -0.00002 -0.00001 0.00010 -0.00003 0.00006 -0.00007 -0.00014 0.00013 0.00005 0.00003 -0.00002 0.00002 -0.00001 -0.00003 0.00001 -0.00012 0.00010 0.00006 0.00002 -0.00003 -0.00003 0.00003 0.00002 0.00001 -0.00006 -0.00003 0.00003 0.00002 0.00002 -0.00002 -0.00004 -0.00002 0.00004 0.00004 0.00003 -0.00003 -0.00001 -0.00002 -0.00001 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-0.00008 -0.00008 -0.00004 -0.00003 -0.00005 -0.00001 0.00000 -0.00003 0.00000 0.00002 2.80332 2.80236 2.81011 2.79413 2.79591 1.94851 2.79452 2.79600 1.94853 2.91439 2.12010 2.08660 2.91418 2.11976 2.08572 2.91114 2.11714 2.09014 2.09029 2.11620 2.09013 2.11587 2.08820 2.08611 2.09069 2.90702 2.09377 2.11743 2.90704 2.09384 2.11731 2.08638 2.09273 2.08819 2.08649 2.09265 2.08816 1.97653 1.97340 1.98050 2.00317 1.94282 1.93817 2.00259 1.94207 1.93797 1.96162 1.94631 1.90755 1.90808 1.88080 1.85530 1.95870 1.94740 1.90794 1.90833 1.88160 1.85588 1.97109 1.94430 1.87837 1.91468 1.89456 1.85622 1.92469 1.89684 1.97245 1.89293 1.91656 1.85758 1.92467 1.89549 1.97282 1.89388 1.91598 1.85827 1.95070 1.92133 1.92934 1.88252 1.87901 1.89933 1.93741 1.88104 1.96448 1.91194 1.91006 1.85650 1.93683 1.88144 1.96437 1.91220 1.90980 1.85685 1.92501 1.94016 1.93525 1.88532 1.89750 1.87898 1.92489 1.93952 1.93537 1.88560 1.89759 1.87928 -2.55829 1.57515 -0.47102 1.44104 -0.70871 -2.75488 1.40121 -0.74751 -2.79529 -2.60165 1.53281 -0.51497 -2.68628 1.43290 -0.59549 1.31503 -0.84898 -2.87737 -3.08250 -1.00969 1.04817 0.98051 3.05332 -1.17200 -3.13071 1.05871 -0.98293 -0.90817 -3.00193 1.23961 -3.07046 -0.99733 1.06071 0.99396 3.06709 -1.15805 -3.12106 1.06814 -0.97413 -0.90021 -2.99420 1.24672 -3.08323 1.12476 -0.89852 -0.91220 -2.98740 1.27251 1.09718 -0.97802 -3.00130 -3.07287 1.13620 -0.88811 -0.90232 -2.97643 1.28243 1.10831 -0.96580 -2.99012 -1.06066 1.03100 3.12990 1.11954 -3.07199 -0.97308 3.14109 -1.05044 1.04846 -1.00890 1.08187 -3.11174 1.06636 -3.12605 -1.03648 3.09547 -1.09694 0.99263 -1.00622 1.08441 -3.10917 1.06935 -3.12321 -1.03361 3.09888 -1.09368 0.99592 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000012 0.002980 0.000627 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.343202e-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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 4 5 6 7 10 24 8 11 25 7 14 15 8 16 17 9 18 19 20 21 22 23 26 27 28 12 29 30 13 31 32 33 34 35 36 37 38 1.4834 1.4829 1.4869 1.4786 1.4795 1.0311 1.4788 1.4796 1.0311 1.5422 1.1219 1.1042 1.5421 1.1218 1.1037 1.5405 1.1204 1.1061 1.1061 1.1198 1.1061 1.1197 1.105 1.1039 1.1063 1.5383 1.108 1.1205 1.5383 1.108 1.1204 1.1041 1.1074 1.105 1.1041 1.1074 1.105 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 4 4 5 7 7 10 8 8 11 1 1 1 7 7 14 1 1 1 8 8 16 1 1 1 9 9 18 2 2 2 4 4 20 3 3 3 5 5 22 6 6 6 26 26 27 2 2 2 12 12 29 3 3 3 13 13 31 10 10 10 33 33 34 11 11 11 36 36 37 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 5 6 6 10 24 24 11 25 25 7 14 15 14 15 15 8 16 17 16 17 17 9 18 19 18 19 19 4 20 21 20 21 21 5 22 23 22 23 23 26 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 113.2416 113.0615 113.4838 114.7701 111.3173 111.0485 114.7413 111.2722 111.0383 112.3868 111.5136 109.3001 109.3131 107.7866 106.2907 112.2282 111.5799 109.3208 109.3349 107.8074 106.3292 112.9448 111.4051 107.6198 109.7098 108.5413 106.3425 110.2785 108.6723 113.018 108.4713 109.8008 106.4295 110.2741 108.598 113.0328 108.5213 109.7784 106.4685 111.7754 110.0797 110.5385 107.8592 107.6606 108.8244 111.0018 107.7764 112.5553 109.5465 109.443 106.3686 110.9695 107.7977 112.5529 109.5628 109.4252 106.3872 110.2923 111.1633 110.8822 108.0215 108.7191 107.6582 110.2862 111.124 110.8899 108.0371 108.7265 107.6743 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 10 10 10 24 24 24 7 7 7 24 24 24 11 11 11 25 25 25 8 8 8 25 25 25 1 1 1 14 14 14 15 15 15 1 1 1 16 16 16 17 17 17 1 1 1 18 18 18 19 19 19 2 2 2 29 29 29 30 30 30 3 3 3 31 31 31 32 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 7 14 15 7 14 15 8 16 17 8 16 17 9 18 19 9 18 19 4 20 21 4 20 21 12 29 30 12 29 30 5 22 23 5 22 23 13 31 32 13 31 32 2 20 21 2 20 21 2 20 21 3 22 23 3 22 23 3 22 23 26 27 28 26 27 28 26 27 28 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 -146.5741 90.2755 -26.9513 82.5675 -40.5828 -157.8096 80.2644 -42.8469 -160.1737 -149.088 87.8007 -29.526 -153.9236 82.0681 -34.1379 75.3392 -48.6691 -164.8751 -176.6212 -57.8447 60.0565 56.174 174.9505 -67.1482 -179.361 60.6767 -56.2996 -52.0193 -171.9816 71.0421 -175.9169 -57.1271 60.7826 56.9561 175.7458 -66.3445 -178.842 61.1814 -55.8296 -51.5956 -171.5722 71.4168 -176.6205 64.4804 -51.4452 -52.245 -171.1441 72.9303 62.8795 -56.0197 -171.9452 -176.0584 65.1051 -50.883 -51.6931 -170.5296 73.4823 63.4993 -55.3372 -171.3253 -60.7967 59.0474 179.3007 64.1377 -176.0181 -55.7648 179.9489 -60.207 60.0463 -57.8019 61.9898 -178.2851 61.1008 -179.1075 -59.3823 177.3618 -62.8465 56.8786 -57.6475 62.1344 -178.141 61.272 -178.9462 -59.2215 177.5545 -62.6637 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.12709999999998 AuxInfo=1/0/N:12,13,9,10,11,6,7,8,4,5,2,3,1/E:(1,2)(4,5)(7,8)(9,10)(11,12)/rA:38NNNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;s2s4;s3s5;s6;s2;s3;s10;s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s3;s9;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.732929 0.000000 3.733076 6.416003 0.000000 1.462480 2.447663 4.197857 0.000000 1.462456 4.848708 2.447817 2.402650 0.000000 1.462378 4.215408 4.849864 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H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.15939 0.83082 0.83455 0.75595 0.90577 0.90647 1.21272 0.03748 0.02982 0.37022 1.15935 0.83095 0.83723 0.75911 0.95747 1.12921 0.97047 0.12584 0.36186 0.12081 1.15935 0.83095 0.83693 0.75916 0.99645 1.08245 0.97869 0.18638 0.29331 0.12861 1.17426 0.81411 0.73273 0.62229 0.86934 0.88246 0.91286 0.07068 0.13049 0.16585 1.17427 0.81411 0.73262 0.62070 0.82576 0.92069 0.91580 0.07604 0.12619 0.16981 1.17427 0.81420 0.73504 0.58784 0.92177 0.82089 0.91980 0.14555 0.02862 0.17365 1.17427 0.81417 0.73237 0.61905 0.87299 0.85155 0.93403 0.07117 0.12855 0.23801 1.17427 0.81417 0.73274 0.62164 0.81040 0.91149 0.93734 0.06094 0.12619 0.24144 1.17420 0.81431 0.72524 0.68458 0.91155 0.89295 0.92530 0.20583 0.18045 0.23657 1.17428 0.81428 0.73428 0.58597 0.81321 0.91283 0.92976 0.04532 0.12176 0.20761 1.17428 0.81428 0.73419 0.58671 0.88735 0.83653 0.93203 0.06361 0.10051 0.21119 1.17421 0.81431 0.72688 0.66924 0.91197 0.89867 0.91548 0.20175 0.17459 0.20867 1.17421 0.81431 0.72689 0.66909 0.88001 0.92969 0.91622 0.14300 0.23235 0.21014 0.52052 0.31976 0.52013 0.23238 0.52110 0.32108 0.51917 0.22334 0.52086 0.30267 0.52377 0.25539 0.51794 0.24733 0.52755 0.27598 0.51781 0.24815 0.52773 0.27120 0.51389 0.25398 0.51393 0.25462 0.51791 0.25485 0.51150 0.25203 0.51496 0.26824 0.52093 0.26455 0.52320 0.29856 0.52088 0.26464 0.52316 0.29802 0.51241 0.25309 0.51567 0.28245 0.51460 0.27479 0.51245 0.25314 0.51564 0.28265 0.51458 0.27492 1.1333 0.1743 -1.7624 2.1026 -83.8316 -85.3859 -81.8939 6.0730 0.5419 -0.6033 -0.1278 -1.6821 1.8099 6.0730 0.5419 -0.6033 40.1019 13.3898 1.6763 -9.3019 -11.1226 -3.9152 -1.2880 -3.6468 1.7550 1.8977 -5249.7095 -1599.6678 -185.4866 38.6588 14.2254 24.6359 -4.8900 -1.2238 2.6802 -1142.8442 -863.1065 -301.9390 -8.7266 -4.4849 -5.8186 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.12709999999998 AuxInfo=1/0/N:12,13,9,10,11,6,7,8,4,5,2,3,1/E:(1,2)(4,5)(7,8)(9,10)(11,12)/rA:38NNNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;s2s4;s3s5;s6;s2;s3;s10;s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s3;s9;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.803286 0.000000 3.801114 6.549852 0.000000 1.483381 2.478924 4.461278 0.000000 1.482892 4.904923 2.478948 2.476980 0.000000 1.486945 4.483224 4.920871 2.477794 2.483404 0.000000 2.514215 1.478568 5.590649 1.542182 3.766541 3.231071 0.000000 2.511396 5.271972 1.478782 3.204448 1.542081 3.782494 4.197863 0.000000 2.523917 5.703495 5.265630 3.804569 3.171679 1.540506 4.318043 4.216786 0.000000 5.002629 1.479544 7.745378 3.835350 6.187984 5.583425 2.491653 6.416014 6.621969 0.000000 4.999685 7.363880 1.479576 5.555585 3.834745 6.206053 6.474084 2.491459 6.430337 8.417992 0.000000 6.280427 2.487340 8.818232 4.959664 7.369286 6.865134 3.839929 7.590403 8.018944 1.538307 9.456607 0.000000 6.277623 8.709835 2.486900 6.838198 4.959267 7.387714 7.880582 3.839524 7.588946 9.823195 1.538325 10.785541 0.000000 2.163291 2.670269 5.110881 1.121945 3.018284 2.632322 2.186681 4.024096 4.145465 4.095054 6.320015 5.003459 7.477351 0.000000 2.121878 2.724120 3.930975 1.104185 2.516546 3.392176 2.153578 2.823170 4.632879 4.088911 4.902243 5.052809 6.145736 1.781292 0.000000 2.163577 5.030722 2.666340 2.648707 1.121797 3.004855 4.143424 2.186766 3.956366 6.431897 4.094995 7.442558 4.999006 2.841108 2.494831 0.000000 2.121339 5.842131 2.729353 3.396315 1.103685 2.535595 4.609393 2.153397 2.754846 7.086282 4.088267 8.324782 5.058193 3.825051 3.594923 1.781222 0.000000 2.163874 5.033271 5.093768 2.948403 2.692217 1.120407 3.973424 4.192945 2.189217 6.251092 6.496390 7.395526 7.513839 2.723346 3.755307 2.835131 2.606591 0.000000 2.104774 3.952347 5.838782 2.523072 3.398563 1.106070 2.822150 4.593160 2.163376 4.910151 7.072594 6.172394 8.321223 2.525074 3.600398 3.837556 3.612769 1.782161 0.000000 2.789597 2.111150 5.339464 2.163983 3.875788 3.736615 1.106145 3.914579 4.549090 2.723908 6.012871 4.145440 7.490701 3.088913 2.438393 4.435389 4.716951 4.617500 3.504115 0.000000 2.715250 2.176024 6.221961 2.191441 4.159334 2.916133 1.119841 4.789295 3.834196 2.813869 7.173424 4.227784 8.592085 2.613858 3.084092 4.644983 4.800373 3.750089 2.215485 1.782779 0.000000 2.792170 5.637723 2.110313 3.709957 2.164478 3.910052 4.414887 1.106051 3.973109 6.618266 2.716926 7.913566 4.143084 4.646264 3.527893 3.088676 2.434683 4.517651 4.700127 3.944761 4.849045 0.000000 2.707288 4.557944 2.176257 2.874772 2.190931 4.162311 3.677551 1.119665 4.822816 5.647892 2.819126 6.738237 4.228022 3.781453 2.220784 2.617514 3.082857 4.652272 4.765246 3.294611 4.468120 1.783016 0.000000 4.051131 1.031114 6.947131 2.677756 5.138732 4.510886 2.087541 5.738577 5.861864 2.085208 7.891364 2.655805 9.161084 2.418187 3.028895 5.093653 6.035847 4.862251 3.901640 2.983202 2.542844 6.212507 5.115848 0.000000 4.049988 6.567311 1.031110 4.493605 2.683047 5.147891 5.767691 2.087192 5.713887 7.854552 2.085111 8.800190 2.652030 4.959693 3.858075 2.420194 3.045359 5.137185 6.040270 5.665596 6.470792 2.982596 2.537501 6.847033 0.000000 2.821042 6.405250 4.668687 4.265164 2.922363 2.203899 5.000210 3.856154 1.105006 7.408858 5.813545 8.801184 6.852541 4.663140 4.903832 3.733782 2.176883 2.577248 3.099152 5.120046 4.697567 3.568672 4.672407 6.599842 5.169581 0.000000 2.781286 5.569789 5.509743 3.967329 3.602182 2.181642 4.129424 4.325954 1.103933 6.294936 6.498380 7.771020 7.773803 4.517501 4.778381 4.543245 3.345647 3.106035 2.500547 4.148513 3.572114 3.857006 4.813587 5.890101 6.092124 1.785472 0.000000 3.475195 6.363004 6.263733 4.619207 4.139790 2.189290 5.060527 5.283936 1.106330 7.221644 7.464375 8.579586 8.557999 4.765896 5.531852 4.790135 3.637022 2.505254 2.507620 5.409117 4.411342 5.062124 5.900002 6.402423 6.658381 1.785150 1.797441 0.000000 5.150548 2.101824 7.551147 4.120157 6.250665 5.904245 2.732882 6.224514 6.795844 1.107988 8.050750 2.175898 9.492392 4.634125 4.228299 6.612860 7.157270 6.688275 5.351009 2.496344 3.161605 6.311647 5.390323 2.972886 7.760225 7.506532 6.333492 7.494986 0.000000 5.203897 2.171711 8.301794 4.222787 6.536309 5.515436 2.779655 6.901981 6.421651 1.120486 9.042444 2.183891 10.484063 4.429628 4.718449 6.871047 7.321390 6.228272 4.689380 3.085453 2.636358 6.994112 6.260368 2.558651 8.476709 7.316669 6.033775 6.889213 1.784058 0.000000 5.150744 7.664517 2.102146 5.879359 4.117966 6.277161 6.645143 2.736871 6.257201 8.613976 1.108012 9.761604 2.176142 6.744775 5.364266 4.631220 4.219430 6.695418 7.142002 6.068945 7.235264 2.493811 3.176334 8.270924 2.972700 5.601149 6.188486 7.288462 8.165538 9.149292 0.000000 5.197788 6.976460 2.171667 5.481685 4.223238 6.547056 6.250139 2.775824 6.925498 7.944127 1.120432 8.886001 2.183634 6.289727 4.686231 4.437613 4.717440 6.911916 7.294787 5.710068 7.065121 3.069303 2.638809 7.567935 2.560882 6.452938 6.904032 8.000086 7.503705 8.661289 1.784251 0.000000 6.437572 2.732328 8.547071 5.047956 7.351167 7.209172 4.131895 7.432732 8.425318 2.182518 9.093746 1.104064 10.354124 5.123790 4.899883 7.334737 8.374748 7.692650 6.650677 4.343544 4.760560 7.844991 6.491666 2.953625 8.460103 9.108208 8.219916 9.077189 2.523953 3.104506 9.481046 8.435048 0.000000 6.478924 2.779838 9.213711 5.125886 7.591584 6.893076 4.164586 8.007949 8.130645 2.196096 9.981666 1.107423 11.267077 4.926194 5.320210 7.558771 8.512781 7.289874 6.130493 4.714839 4.434797 8.408032 7.229406 2.516660 9.114254 8.955680 8.000164 8.587634 3.105441 2.555014 10.343598 9.478982 1.789376 0.000000 7.168404 3.447938 9.715257 5.920302 8.302977 7.716257 4.670138 8.456415 8.769127 2.190721 10.277312 1.105013 11.638882 6.028302 6.039239 8.449838 9.237813 8.314261 6.972456 4.837562 4.936159 8.689078 7.589637 3.690833 9.756026 9.587346 8.421848 9.301830 2.522174 2.510766 10.516424 9.668857 1.795294 1.786012 0.000000 6.436187 9.245678 2.730491 7.186044 5.045106 7.374136 8.305600 4.133032 7.421624 10.405745 2.182498 11.439733 1.104121 7.775763 6.621216 5.110291 4.904148 7.424062 8.381177 7.973751 8.913317 4.348108 4.761821 9.648361 2.945767 6.570365 7.682532 8.315220 10.125949 10.988212 2.525289 3.104356 11.080543 11.870689 12.314397 0.000000 6.474122 8.688534 2.779812 6.864768 5.127511 7.603265 7.998495 4.161562 7.993571 9.866544 2.195581 10.709284 1.107378 7.380721 6.085094 4.925199 5.333106 7.613126 8.511283 7.713501 8.781204 4.710073 4.427230 9.054390 2.513637 7.309199 8.274585 8.944512 9.611543 10.593684 3.105226 2.552913 10.206584 11.129593 11.607964 1.789562 0.000000 7.165615 9.411108 3.447650 7.687622 5.919736 8.322530 8.615110 4.670002 8.465839 10.434383 2.190823 11.375418 1.104999 8.391399 6.955044 6.026069 6.041159 8.521738 9.228633 8.121357 9.351400 4.832905 4.939489 9.932865 3.688452 7.733000 8.554954 9.456050 10.008573 11.123183 2.521530 2.511746 10.900263 11.930405 12.174776 1.795413 1.786148 0.000000 0.8478129 0.2602445 0.2084870 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= 176 176 176 176 176 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 8256 NPrTT= 40251 LenC2= 7306 LenP2D= 23165. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 4.32D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 174 174 174 174 174 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -559.121409149161 -559.233602487062 -0.112193337901 -559.466600285057 -0.232997797995 -559.468651156282 -0.002050871225 -559.472122084955 -0.003470928672 -559.472129179760 -0.000007094805 -559.472131189757 -0.000002009998 -559.472146568593 -0.000015378836 -559.472146716102 -0.000000147509 -559.472146714102 0.000000002001 -559.472146749664 -0.000000035562 -559.472146749921 -0.000000000257 -559.472146749955 -0.000000000034 -559.472146749944 0.000000000010 -559.472146750 14 5.575195320190e+02 -2.982256512819e+03 1.024197889907e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772961. IVT= 117986 IEndB= 117986 NGot= 939524096 MDV= 806715916 LenX= 806715916 LenY= 806683075 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.45892344e-01 6.85701694e-02 -6.93384408e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 7 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 1 1 1 1 1 1 1 1 1 1 1 -0.000330771 -0.001222746 0.001983694 -0.005374663 -0.014445158 0.009211121 -0.010718254 0.012174207 0.010317663 0.014570026 -0.002147817 0.017776178 -0.006599540 -0.008392872 0.016487468 -0.001587283 0.015163665 0.016351561 0.000078571 -0.002340649 -0.008996673 -0.004682789 0.002885775 -0.008356596 -0.003752699 0.013376347 -0.004504315 0.006723896 -0.010551644 -0.001493051 -0.012528394 -0.000582680 -0.001236599 0.004077955 -0.003555786 0.001120622 -0.005158681 -0.001951797 0.001146012 0.001578919 -0.001220377 -0.016237201 -0.004814003 -0.002709257 0.000985605 -0.002446441 -0.000430150 -0.016307538 -0.000533170 0.003777969 0.001243711 0.001938396 -0.000551250 -0.015535114 0.007143175 -0.005802074 0.000896158 -0.001468094 -0.000391946 0.004545077 0.001730450 0.017424514 0.000716729 0.000483735 0.001061579 0.004638065 0.015233450 -0.009575501 0.000292605 -0.001224991 -0.003656555 -0.009900155 -0.002870975 0.003198426 -0.009761398 -0.006399134 0.001073741 -0.001028897 -0.001123312 -0.003031387 0.005007734 0.003295683 0.006207593 -0.001080696 -0.003097555 0.001891766 0.006511891 0.008828307 0.014033967 -0.000409789 0.003374162 0.001606952 0.006415434 0.007993549 -0.014602553 -0.001041912 -0.003369113 -0.004390964 0.001372211 0.000738791 -0.001025373 -0.007608393 0.007417717 -0.000008389 0.001292678 -0.002159538 0.005076826 0.001592016 -0.001420491 0.000113933 -0.007538206 -0.003546892 -0.006480337 0.001132300 0.017776178 0.007137115 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -559.493873304043 -559.493894644114 -0.000021340071 -559.493894578960 0.000000065154 -559.493894707089 -0.000000128129 -559.493894709251 -0.000000002162 -559.493894709748 -0.000000000497 -559.493894709762 -0.000000000014 -559.493894709762 0.000000000000 -559.493894710 8 5.564861766099e+02 -2.944703599219e+03 1.006162516680e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772961. IVT= 117986 IEndB= 117986 NGot= 939524096 MDV= 806715916 LenX= 806715916 LenY= 806683075 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -13.979770 -13.971266 -13.969640 -9.913379 -9.913050 -9.911451 -9.910596 -9.909345 -9.907337 -9.905717 -9.880442 -9.879064 -9.876705 -0.832207 -0.812181 -0.806431 -0.685457 -0.682940 -0.661425 -0.637438 -0.602553 -0.549130 -0.543761 -0.538087 -0.536485 -0.498455 -0.436264 -0.431443 -0.415331 -0.409004 -0.401859 -0.393656 -0.387421 -0.377076 -0.374189 -0.370536 -0.358184 -0.336663 -0.328057 -0.322723 -0.317250 -0.312724 -0.311952 -0.302349 -0.300795 -0.297905 -0.295857 -0.290659 -0.279085 -0.277479 -0.161581 -0.159419 -0.152293 0.069495 0.072423 0.084940 0.096260 0.098038 0.101964 0.108022 0.111161 0.116918 0.124258 0.125866 0.133358 0.139933 0.147343 0.157945 0.160503 0.164258 0.168042 0.172766 0.178465 0.180645 0.182282 0.183535 0.186316 0.191254 0.195325 0.197089 0.202619 0.205093 0.210058 0.214258 0.220605 0.226817 0.234442 0.238023 0.248778 0.252852 0.272726 0.274374 0.281680 0.282996 0.285662 0.295093 0.299507 0.311265 0.321376 0.324825 0.335711 0.340828 0.349911 0.368031 0.372437 0.381130 0.391315 0.394261 0.404272 0.417302 0.441148 0.453325 0.469104 0.478909 0.480757 0.499767 0.503048 0.514282 0.550797 0.570351 0.624209 0.653066 0.710845 0.721513 0.740650 0.774113 0.802998 0.831573 0.864166 0.878549 0.885399 0.900462 0.911369 0.930919 0.943811 0.951992 0.964226 0.974874 0.991376 1.000228 1.008680 1.018987 1.048969 1.054745 1.066414 1.076028 1.080241 1.087689 1.089815 1.094870 1.103948 1.113263 1.131054 1.139463 1.149023 1.161523 1.182210 1.213602 1.217653 1.253281 1.259531 1.312010 1.383537 1.396282 1.506939 1.564245 1.575130 22.503258 22.518322 22.539591 22.576070 22.584877 22.627488 22.633864 22.642547 22.657619 22.669034 31.511478 31.515496 31.553992 22.049613 22.049279 22.049276 15.959211 15.959941 15.959936 15.957940 15.958000 15.958514 15.958507 15.957172 15.957173 15.957111 1.695625 1.743987 1.781405 1.419378 1.408301 1.448801 1.525202 1.558062 1.435303 1.491984 1.316969 1.310999 1.370492 1.055228 1.093671 1.153755 1.152086 1.116103 1.084532 1.069383 1.100500 1.155397 1.083690 1.231569 1.165774 1.173872 1.234226 1.170855 1.182190 1.163673 1.242348 1.159635 1.209610 1.230667 1.182320 1.283508 1.360200 1.623595 1.621422 1.705097 1.224874 1.140871 1.115907 1.099407 1.052513 1.084546 1.279299 1.137040 1.149766 1.263771 1.054163 1.356705 1.312416 1.205770 1.187987 0.934063 1.201203 1.005924 1.142927 1.048835 1.086560 1.161866 1.122387 1.069263 1.245995 1.165241 1.259503 1.263496 1.329268 1.278578 1.284848 1.362448 1.283241 1.436135 1.487516 1.538262 1.394412 1.264803 1.401090 1.482409 1.447286 1.426891 1.107080 1.182273 1.477954 1.368306 1.450287 1.610478 1.881502 1.933323 2.266344 2.322954 2.037080 1.702201 2.061946 2.356089 2.121914 2.139669 2.303596 2.535436 2.524968 2.426168 2.237601 1.892977 2.003913 2.024407 1.991576 2.063617 2.013913 2.273489 2.233891 2.331938 2.373908 2.487383 2.473406 2.906168 3.025785 2.801132 2.881367 3.008381 3.007216 2.828166 2.957151 2.846032 3.005173 2.878114 2.772862 2.757894 2.770681 2.596031 2.570829 2.671443 2.620950 2.549979 2.609794 2.574510 2.659387 2.613692 2.666122 2.729194 2.606442 2.535862 2.552758 2.655285 2.671944 2.705224 2.621638 2.622240 2.913334 2.852600 3.008779 3.926252 3.425893 3.552604 57.403232 57.405126 57.405916 57.412399 57.413508 57.380047 57.381312 57.379803 57.383004 57.384917 80.073747 80.073321 80.072086 5.564861766099D+02 PT2292S 2017-05-30T13:41:36.000+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 36 37 38 N 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 H H H H H H H H H H H -0.043202 -0.252314 -0.252277 -0.375079 -0.375995 -0.321623 -0.436148 -0.430629 -0.750974 -0.339302 -0.340674 -0.695776 -0.695905 0.159712 0.247490 0.157821 0.257489 0.176475 0.220842 0.234729 0.196466 0.234039 0.201068 0.232129 0.231447 0.227243 0.236467 0.216795 0.214523 0.178244 0.214481 0.178821 0.234502 0.201881 0.210604 0.234413 0.201709 0.210505 0.00000 -9.91145 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165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -13.97977 -13.97127 -13.96964 -9.91338 -9.91305 -9.91145 -9.91060 -9.90934 -9.90734 -9.90572 -9.88044 -9.87906 -9.87671 -0.83221 -0.81218 -0.80643 -0.68546 -0.68294 -0.66142 -0.63744 -0.60255 -0.54913 -0.54376 -0.53809 -0.53649 -0.49846 -0.43626 -0.43144 -0.41533 -0.40900 -0.40186 -0.39366 -0.38742 -0.37708 -0.37419 -0.37054 -0.35818 -0.33666 -0.32806 -0.32272 -0.31725 -0.31272 -0.31195 -0.30235 -0.30079 -0.29790 -0.29586 -0.29066 -0.27909 -0.27748 -0.16158 -0.15942 -0.15229 0.06949 0.07242 0.08494 0.09626 0.09804 0.10196 0.10802 0.11116 0.11692 0.12426 0.12587 0.13336 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0.53089 0.61180 0.50170 0.60609 -0.05190 0.14666 -0.06792 -0.33369 0.15386 0.13206 0.19603 -0.14078 -0.07897 0.07810 0.06001 0.07056 0.02986 -0.05506 -0.17689 -0.62799 0.38341 -0.41508 -0.05113 -0.08270 0.11517 -0.08161 -0.08156 0.18006 -0.05077 -0.16114 -0.30033 0.12509 0.23355 -0.17582 0.29524 0.26149 0.00060 -0.05154 -0.02149 -0.14803 0.41947 -0.45555 0.52611 0.35245 0.67879 -0.09587 0.09316 0.58807 -0.21939 -0.48247 -0.70897 0.43119 0.04244 0.51812 0.54424 0.26357 0.10764 -0.18551 -0.60302 0.09536 -0.02951 0.14106 -0.06645 0.37963 -0.13013 0.20840 0.07391 -0.78960 0.07696 1.88498 -0.09133 0.63071 0.53769 -0.43112 0.24769 -0.71722 -0.02587 -0.23272 0.48039 0.13557 -0.16540 -0.29613 -0.04162 0.04129 0.02080 -0.02462 0.05286 0.07441 -0.04385 0.05318 0.02982 0.02755 -0.02538 -0.05022 -0.08788 -0.04443 -0.02611 -0.02056 -0.00165 -0.00102 0.00025 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.15937 0.83095 0.82484 0.76321 0.89274 0.89745 1.22547 0.04736 0.03964 0.42486 1.15937 0.83101 0.83459 0.76048 0.97024 1.14279 0.92704 0.15781 0.37055 0.12666 1.15937 0.83101 0.83464 0.76078 0.99018 1.12654 0.92312 0.20231 0.34441 0.10902 1.17435 0.81416 0.73243 0.63878 0.85788 0.88372 0.88389 0.09251 0.14788 0.15853 1.17435 0.81416 0.73259 0.63601 0.80935 0.92077 0.89570 0.07487 0.15614 0.16300 1.17436 0.81425 0.73461 0.61484 0.92284 0.79314 0.90345 0.17440 0.03717 0.16179 1.17436 0.81421 0.73499 0.60757 0.84343 0.88131 0.89725 0.07533 0.19236 0.14894 1.17436 0.81421 0.73473 0.61048 0.81245 0.90115 0.90907 0.07785 0.16359 0.17264 1.17426 0.81434 0.72734 0.67674 0.91171 0.89393 0.89813 0.21225 0.17648 0.18813 1.17435 0.81434 0.73321 0.60015 0.83834 0.90943 0.87320 0.07946 0.15988 0.13703 1.17435 0.81434 0.73319 0.60038 0.86587 0.87296 0.88214 0.07100 0.15273 0.15268 1.17425 0.81435 0.72541 0.68331 0.90001 0.90291 0.90274 0.18709 0.19524 0.20409 1.17425 0.81435 0.72538 0.68340 0.87707 0.92408 0.90453 0.15395 0.22559 0.20739 0.51270 0.31168 0.51597 0.25529 0.51292 0.31160 0.51612 0.25779 0.51292 0.30013 0.51806 0.27654 0.51481 0.26164 0.51381 0.30590 0.51495 0.26222 0.51390 0.29907 0.50689 0.25704 0.50685 0.25703 0.51208 0.27457 0.50914 0.26487 0.50963 0.28638 0.51625 0.27271 0.51320 0.30979 0.51627 0.27305 0.51317 0.30917 0.50890 0.25950 0.51062 0.28809 0.50997 0.27898 0.50890 0.25974 0.51063 0.28781 0.51000 0.27904 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 N 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 H H H H H H H H H H H -0.105871 -0.280548 -0.281381 -0.384130 -0.376945 -0.330855 -0.369742 -0.370526 -0.673309 -0.319382 -0.319635 -0.689392 -0.689993 0.175627 0.228742 0.175481 0.226085 0.186952 0.205404 0.223552 0.180287 0.222827 0.187036 0.236070 0.236114 0.213344 0.225997 0.203994 0.211036 0.177005 0.210678 0.177663 0.231598 0.201294 0.211051 0.231356 0.201561 0.210957 0.00000 4.03965685e-01 4.18450719e-02 -2.93410899e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0268 0.1064 -0.7458 1.2735 -81.9882 -84.1633 -82.5780 5.5639 -0.4781 -1.6037 0.9216 -1.2535 0.3318 5.5639 -0.4781 -1.6037 34.8139 10.6428 13.4382 -8.7535 -13.1271 7.2262 -2.1121 -2.8340 5.7653 -6.0388 -5319.7241 -1642.6491 -278.6872 49.1220 -0.8072 24.1310 15.2259 28.3684 27.4182 -1161.3708 -907.4254 -327.5268 -10.2282 21.7074 8.4000 0 -559.4938947 3.743E-9 1.645E-5 0.6852173,-0.9319128,0.2466955,4.136602,-0.3554281,-1.1922803 C01 [X(C10H25N3)] 0.4039657 0.0418451 -0.2934109 @ -0.000010627 -0.000038549 0.000020040 0.000022993 -0.000007934 -0.000007747 -0.000004108 -0.000000036 -0.000002413 0.000034421 0.000006881 -0.000063754 -0.000036327 0.000004737 -0.000046398 0.000035089 0.000062487 -0.000048914 0.000003160 -0.000018565 0.000029407 -0.000006844 -0.000024558 0.000018029 0.000004279 -0.000020416 0.000016942 -0.000024742 -0.000004750 -0.000004924 0.000003293 0.000008353 0.000004683 0.000001827 -0.000005737 -0.000004074 0.000005234 -0.000001278 -0.000007741 -0.000011505 -0.000001766 0.000014124 0.000017842 -0.000005532 0.000034391 0.000008548 0.000010339 0.000036670 -0.000002403 0.000025930 0.000004891 -0.000011661 -0.000007256 0.000040175 -0.000007074 -0.000005182 0.000007613 -0.000018851 0.000004583 -0.000010962 0.000011895 -0.000007314 0.000006339 0.000006818 0.000012604 -0.000005015 0.000000619 0.000001749 -0.000002132 -0.000002921 0.000002600 0.000002103 -0.000003956 0.000006022 -0.000006405 -0.000011914 -0.000005682 -0.000000508 0.000002517 0.000003456 -0.000000452 0.000000610 0.000011564 0.000005773 0.000000700 -0.000002117 -0.000006838 0.000010707 0.000000234 -0.000000854 -0.000006926 0.000001589 -0.000002528 0.000001346 -0.000000584 -0.000007177 0.000001516 -0.000005311 -0.000005391 -0.000000231 -0.000002424 -0.000003256 0.000003282 -0.000006422 0.000001843 -0.000006154 0.000002768 -0.000000613 -0.000004590 0.000003493 -0.000006232 -0.000005858 0.000002022 0.000001304 162.12709999999998 AuxInfo=1/0/N:12,13,9,10,11,6,7,8,4,5,2,3,1/E:(1,2)(4,5)(7,8)(9,10)(11,12)/rA:38NNNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;s2s4;s3s5;s6;s2;s3;s10;s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s3;s9;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000066931 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C10H25N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 162.12709999999998 0 1 AuxInfo=1/0/N:12,13,9,10,11,6,7,8,4,5,2,3,1/E:(1,2)(4,5)(7,8)(9,10)(11,12)/rA:38NNNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;s2s4;s3s5;s6;s2;s3;s10;s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s3;s9;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27427.inp" -scrdir="/scratch/" chk=000066931-Freq.chk nprocshared=8 mem=31GB #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 000066931 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 14 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 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 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 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000113 0.000031 0.020894 0.007996 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.882740e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 822.5610030680 180 412 180 53 53 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 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.12709999999998 AuxInfo=1/0/N:12,13,9,10,11,6,7,8,4,5,2,3,1/E:(1,2)(4,5)(7,8)(9,10)(11,12)/rA:38NNNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;s2s4;s3s5;s6;s2;s3;s10;s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s3;s9;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.803287 0.000000 3.801115 6.549852 0.000000 1.483381 2.478924 4.461278 0.000000 1.482893 4.904924 2.478948 2.476980 0.000000 1.486944 4.483224 4.920871 2.477794 2.483404 0.000000 2.514215 1.478569 5.590649 1.542182 3.766541 3.231071 0.000000 2.511397 5.271973 1.478782 3.204449 1.542081 3.782494 4.197863 0.000000 2.523917 5.703495 5.265630 3.804569 3.171679 1.540506 4.318043 4.216786 0.000000 5.002629 1.479543 7.745378 3.835350 6.187985 5.583426 2.491653 6.416015 6.621969 0.000000 4.999686 7.363880 1.479575 5.555584 3.834745 6.206052 6.474084 2.491458 6.430337 8.417992 0.000000 6.280427 2.487339 8.818232 4.959664 7.369286 6.865135 3.839929 7.590404 8.018943 1.538307 9.456607 0.000000 6.277624 8.709835 2.486900 6.838198 4.959267 7.387714 7.880583 3.839524 7.588946 9.823195 1.538326 10.785541 0.000000 2.163292 2.670270 5.110881 1.121946 3.018285 2.632323 2.186681 4.024096 4.145466 4.095055 6.320015 5.003459 7.477351 0.000000 2.121878 2.724120 3.930975 1.104185 2.516547 3.392176 2.153578 2.823171 4.632879 4.088911 4.902243 5.052809 6.145736 1.781291 0.000000 2.163578 5.030722 2.666341 2.648707 1.121798 3.004855 4.143424 2.186767 3.956366 6.431896 4.094995 7.442557 4.999006 2.841108 2.494831 0.000000 2.121340 5.842132 2.729353 3.396315 1.103685 2.535595 4.609393 2.153397 2.754846 7.086283 4.088266 8.324782 5.058193 3.825051 3.594923 1.781223 0.000000 2.163874 5.033271 5.093768 2.948403 2.692217 1.120407 3.973424 4.192945 2.189217 6.251092 6.496390 7.395526 7.513839 2.723346 3.755307 2.835131 2.606591 0.000000 2.104774 3.952348 5.838782 2.523073 3.398564 1.106070 2.822150 4.593160 2.163375 4.910152 7.072594 6.172394 8.321223 2.525075 3.600398 3.837556 3.612769 1.782161 0.000000 2.789597 2.111150 5.339464 2.163983 3.875789 3.736615 1.106145 3.914580 4.549089 2.723908 6.012872 4.145440 7.490701 3.088914 2.438394 4.435389 4.716951 4.617500 3.504116 0.000000 2.715249 2.176024 6.221961 2.191441 4.159334 2.916133 1.119841 4.789295 3.834196 2.813870 7.173424 4.227785 8.592085 2.613858 3.084092 4.644982 4.800372 3.750088 2.215485 1.782779 0.000000 2.792170 5.637723 2.110313 3.709957 2.164478 3.910051 4.414887 1.106051 3.973109 6.618266 2.716926 7.913566 4.143084 4.646264 3.527893 3.088676 2.434682 4.517650 4.700126 3.944760 4.849045 0.000000 2.707289 4.557944 2.176256 2.874773 2.190931 4.162311 3.677552 1.119665 4.822816 5.647892 2.819125 6.738237 4.228021 3.781453 2.220785 2.617514 3.082857 4.652272 4.765246 3.294612 4.468120 1.783016 0.000000 4.051131 1.031115 6.947132 2.677756 5.138733 4.510886 2.087541 5.738578 5.861863 2.085208 7.891364 2.655805 9.161084 2.418187 3.028895 5.093653 6.035847 4.862251 3.901640 2.983203 2.542844 6.212506 5.115848 0.000000 4.049989 6.567312 1.031110 4.493606 2.683047 5.147891 5.767692 2.087192 5.713887 7.854553 2.085112 8.800190 2.652030 4.959694 3.858075 2.420194 3.045359 5.137185 6.040270 5.665597 6.470792 2.982596 2.537501 6.847034 0.000000 2.821042 6.405250 4.668687 4.265164 2.922363 2.203899 5.000210 3.856155 1.105006 7.408858 5.813545 8.801184 6.852542 4.663140 4.903832 3.733782 2.176883 2.577248 3.099151 5.120046 4.697566 3.568672 4.672407 6.599842 5.169581 0.000000 2.781286 5.569789 5.509743 3.967329 3.602182 2.181642 4.129424 4.325954 1.103933 6.294936 6.498380 7.771020 7.773803 4.517501 4.778381 4.543245 3.345647 3.106035 2.500547 4.148513 3.572114 3.857006 4.813587 5.890101 6.092124 1.785472 0.000000 3.475195 6.363005 6.263734 4.619208 4.139791 2.189290 5.060528 5.283937 1.106330 7.221644 7.464376 8.579586 8.558000 4.765897 5.531853 4.790136 3.637023 2.505254 2.507620 5.409117 4.411341 5.062125 5.900002 6.402423 6.658382 1.785151 1.797441 0.000000 5.150548 2.101824 7.551147 4.120157 6.250666 5.904246 2.732882 6.224514 6.795844 1.107987 8.050750 2.175897 9.492393 4.634125 4.228300 6.612860 7.157271 6.688275 5.351009 2.496345 3.161606 6.311647 5.390323 2.972887 7.760226 7.506533 6.333492 7.494987 0.000000 5.203896 2.171710 8.301793 4.222786 6.536309 5.515436 2.779655 6.901981 6.421651 1.120486 9.042443 2.183891 10.484063 4.429628 4.718449 6.871046 7.321390 6.228271 4.689380 3.085452 2.636359 6.994111 6.260368 2.558650 8.476709 7.316669 6.033775 6.889212 1.784058 0.000000 5.150744 7.664517 2.102146 5.879359 4.117966 6.277161 6.645143 2.736870 6.257201 8.613976 1.108013 9.761604 2.176143 6.744775 5.364266 4.631221 4.219430 6.695418 7.142002 6.068944 7.235264 2.493811 3.176333 8.270924 2.972700 5.601149 6.188486 7.288462 8.165538 9.149291 0.000000 5.197788 6.976460 2.171666 5.481684 4.223237 6.547056 6.250139 2.775823 6.925498 7.944127 1.120432 8.886001 2.183635 6.289727 4.686231 4.437613 4.717439 6.911916 7.294787 5.710068 7.065120 3.069303 2.638808 7.567936 2.560882 6.452937 6.904032 8.000086 7.503705 8.661288 1.784251 0.000000 6.437572 2.732327 8.547071 5.047956 7.351167 7.209173 4.131895 7.432732 8.425317 2.182517 9.093746 1.104064 10.354124 5.123790 4.899883 7.334736 8.374748 7.692650 6.650678 4.343544 4.760560 7.844990 6.491667 2.953625 8.460104 9.108208 8.219916 9.077189 2.523953 3.104506 9.481046 8.435048 0.000000 6.478924 2.779837 9.213710 5.125885 7.591584 6.893076 4.164586 8.007949 8.130645 2.196096 9.981665 1.107423 11.267076 4.926194 5.320209 7.558770 8.512781 7.289873 6.130494 4.714839 4.434797 8.408031 7.229406 2.516660 9.114254 8.955679 8.000164 8.587633 3.105441 2.555014 10.343597 9.478982 1.789376 0.000000 7.168404 3.447937 9.715256 5.920302 8.302977 7.716257 4.670138 8.456415 8.769126 2.190721 10.277312 1.105013 11.638882 6.028302 6.039239 8.449837 9.237813 8.314261 6.972457 4.837562 4.936159 8.689077 7.589638 3.690833 9.756026 9.587346 8.421848 9.301830 2.522173 2.510766 10.516424 9.668857 1.795294 1.786013 0.000000 6.436187 9.245679 2.730491 7.186044 5.045106 7.374136 8.305600 4.133032 7.421624 10.405745 2.182499 11.439733 1.104121 7.775763 6.621216 5.110292 4.904148 7.424062 8.381177 7.973751 8.913317 4.348108 4.761821 9.648361 2.945767 6.570365 7.682532 8.315221 10.125950 10.988212 2.525289 3.104356 11.080543 11.870688 12.314397 0.000000 6.474123 8.688534 2.779812 6.864768 5.127511 7.603265 7.998495 4.161561 7.993571 9.866544 2.195582 10.709284 1.107378 7.380721 6.085094 4.925199 5.333106 7.613126 8.511283 7.713502 8.781203 4.710074 4.427229 9.054391 2.513637 7.309199 8.274585 8.944513 9.611543 10.593683 3.105227 2.552914 10.206584 11.129592 11.607963 1.789562 0.000000 7.165615 9.411108 3.447649 7.687622 5.919735 8.322530 8.615110 4.670001 8.465838 10.434382 2.190823 11.375417 1.104999 8.391399 6.955044 6.026069 6.041158 8.521738 9.228633 8.121357 9.351399 4.832905 4.939488 9.932865 3.688451 7.733000 8.554953 9.456050 10.008573 11.123182 2.521529 2.511746 10.900263 11.930404 12.174776 1.795412 1.786149 0.000000 C10H25N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.12709999999998 AuxInfo=1/0/N:12,13,9,10,11,6,7,8,4,5,2,3,1/E:(1,2)(4,5)(7,8)(9,10)(11,12)/rA:38NNNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;s2s4;s3s5;s6;s2;s3;s10;s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s3;s9;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8478129 0.2602445 0.2084870 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= 8256 NPrTT= 40251 LenC2= 7306 LenP2D= 23165. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 4.32D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 174 174 174 174 174 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -559.168674273808 -559.270495639264 -0.101821365456 -559.488713156474 -0.218217517210 -559.490141159378 -0.001428002904 -559.493948336782 -0.003807177404 -559.493954397099 -0.000006060317 -559.493958105544 -0.000003708445 -559.493896733790 0.000061371754 -559.493896906237 -0.000000172448 -559.493896927810 -0.000000021573 -559.493896955646 -0.000000027835 -559.493896956985 -0.000000001339 -559.493896957032 -0.000000000048 -559.493896957023 0.000000000009 -559.493896957 14 5.564861551138e+02 -2.944703519196e+03 1.006162464057e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773629. IVT= 118654 IEndB= 118654 NGot= 4160749568 MDV= 4027940720 LenX= 4027940720 LenY= 4027907879 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= 16290 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 4160749004 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135665933. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 6.73D-15 1.00D-09 XBig12= 1.15D+02 1.72D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 6.73D-15 1.00D-09 XBig12= 8.45D+00 2.98D-01. 114 vectors produced by pass 2 Test12= 6.73D-15 1.00D-09 XBig12= 2.62D-02 1.04D-02. 114 vectors produced by pass 3 Test12= 6.73D-15 1.00D-09 XBig12= 4.13D-06 1.66D-04. 38 vectors produced by pass 4 Test12= 6.73D-15 1.00D-09 XBig12= 7.69D-11 6.35D-07. 3 vectors produced by pass 5 Test12= 6.73D-15 1.00D-09 XBig12= 1.83D-15 3.23D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 497 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.654 -0.235 134.147 0.299 0.190 113.777 205.765 0.044 195.894 0.483 -0.753 191.572 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1225.100S 2017-05-30T13:44:15.000+02:00 -13.97978 -13.97127 -13.96964 -9.91338 -9.91305 -9.91145 -9.91060 -9.90935 -9.90734 -9.90572 -9.88044 -9.87906 -9.87670 -0.83221 -0.81218 -0.80643 -0.68546 -0.68294 -0.66142 -0.63744 -0.60255 -0.54913 -0.54376 -0.53809 -0.53649 -0.49846 -0.43626 -0.43144 -0.41533 -0.40901 -0.40186 -0.39365 -0.38742 -0.37708 -0.37419 -0.37054 -0.35818 -0.33666 -0.32806 -0.32272 -0.31725 -0.31272 -0.31195 -0.30235 -0.30079 -0.29790 -0.29586 -0.29066 -0.27909 -0.27748 -0.16158 -0.15942 -0.15230 0.06949 0.07242 0.08494 0.09626 0.09804 0.10196 0.10802 0.11116 0.11692 0.12426 0.12586 0.13336 0.13993 0.14734 0.15795 0.16050 0.16426 0.16804 0.17277 0.17847 0.18065 0.18228 0.18353 0.18632 0.19125 0.19532 0.19709 0.20262 0.20509 0.21006 0.21426 0.22061 0.22682 0.23444 0.23802 0.24878 0.25285 0.27273 0.27437 0.28168 0.28300 0.28566 0.29509 0.29951 0.31127 0.32138 0.32483 0.33571 0.34083 0.34991 0.36803 0.37244 0.38113 0.39131 0.39426 0.40427 0.41730 0.44115 0.45333 0.46911 0.47891 0.48076 0.49977 0.50304 0.51428 0.55080 0.57035 0.62421 0.65307 0.71084 0.72151 0.74064 0.77412 0.80300 0.83157 0.86416 0.87855 0.88540 0.90046 0.91137 0.93092 0.94381 0.95200 0.96422 0.97487 0.99138 1.00022 1.00868 1.01898 1.04897 1.05474 1.06641 1.07603 1.08024 1.08769 1.08982 1.09487 1.10395 1.11326 1.13105 1.13946 1.14902 1.16152 1.18221 1.21360 1.21765 1.25328 1.25953 1.31201 1.38354 1.39628 1.50694 1.56424 1.57513 22.50326 22.51832 22.53959 22.57607 22.58488 22.62749 22.63386 22.64255 22.65762 22.66903 31.51148 31.51550 31.55399 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 N 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 H H H H H H H H H H H -0.105882 -0.280535 -0.281405 -0.384054 -0.376977 -0.330825 -0.369788 -0.370568 -0.673277 -0.319374 -0.319597 -0.689370 -0.690003 0.175618 0.228726 0.175487 0.226091 0.186948 0.205395 0.223564 0.180297 0.222843 0.187040 0.236065 0.236120 0.213338 0.225987 0.203983 0.211029 0.176998 0.210669 0.177655 0.231590 0.201284 0.211045 0.231359 0.201564 0.210959 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N N N C C C C C C C C C C -0.105882 -0.044470 -0.045285 0.020290 0.024602 0.061518 0.034073 0.039315 -0.029969 0.068654 0.068726 -0.045450 -0.046122 0.00000 4.07413509e-01 5.36437204e-02 -2.86677456e-01 1.59654432e+02 -2.34611379e-01 1.34146627e+02 2.98601314e-01 1.89509679e-01 1.13777470e+02 -6.1306 -0.0010 -0.0007 -0.0007 2.4335 13.4728 22.7660 37.5593 46.6797 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.5066 37.5315 46.6181 59.3697 60.3568 88.1811 99.6711 110.5134 128.9284 138.0480 140.1694 193.3990 225.9211 247.5518 250.5060 265.7591 276.3530 302.8413 349.5230 390.3875 415.3569 469.8566 494.2808 523.6845 672.7480 679.6580 775.4344 795.0966 799.8297 804.2934 813.9757 819.8097 900.6437 904.2274 959.0964 1021.8563 1030.6337 1036.9241 1043.3881 1060.0688 1067.7877 1083.4560 1095.4220 1111.5084 1114.8746 1122.3496 1149.2428 1151.4542 1159.8692 1192.2446 1199.6758 1229.4105 1240.1732 1262.9161 1267.9491 1276.2729 1288.4715 1293.0381 1310.8878 1315.3217 1352.3851 1357.6088 1368.0501 1383.0412 1386.3319 1386.7649 1392.1958 1397.9093 1442.4728 1445.6017 1459.0362 1466.5625 1470.3360 1471.7396 1472.2988 1476.0257 1479.9602 1481.1395 1485.3749 1489.2050 1490.3430 1498.8740 1499.8727 2830.7944 2837.8676 2847.4470 2848.5358 2855.5141 2858.0513 2859.7446 2976.8049 2977.7579 2982.5554 2998.6494 2998.8210 3021.8862 3023.7942 3024.3258 3052.4644 3057.8875 3069.0354 3069.9906 3075.7831 3091.1033 3091.5231 3091.5477 3413.0616 3414.1218 3.6452 2.1755 2.4745 2.3285 1.8000 2.2461 2.7365 3.2211 2.0313 2.1203 2.4031 1.6299 2.0802 1.1516 1.1622 2.0523 2.3634 2.9447 3.1091 2.6860 2.9531 2.9546 2.7483 2.9884 1.3646 1.3478 1.8207 1.1412 1.1372 1.2160 1.1298 1.3601 1.7348 1.7107 2.1372 2.3824 3.2744 2.8087 1.6601 2.1213 2.4043 2.2149 1.9217 1.6009 1.9517 2.1333 2.5126 3.0697 1.8915 2.1281 2.0460 1.5291 1.4300 1.1751 1.2079 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