Gaussian 09 GINC-KIMIK2072 CBGUSER 000208642 EM64L-G09RevD.01 9-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 300.2294999999998 0 1 AuxInfo=1/0/N:21,22,23,24,17,18,10,19,20,13,15,11,6,14,16,7,9,12,8,4,5,2,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,24.1/rA:44O1NNN2NCC3C3C3CCC3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s2;s2s3s4;s3s7;s6;s5s10;s1s3;s7;s12;s9;s4s14;s13;s15s17;s14;s16;s5;s5;s19;s20s23;s6;s6;s10;s10;s11;s11;s13;s15;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-776.inp" -scrdir="/scratch/" chk=000208642.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000208642 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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 9 10 10 10 11 11 12 13 13 14 14 15 15 16 17 17 18 19 19 20 20 21 21 21 22 22 22 23 23 24 12 6 7 8 8 9 12 8 16 11 21 22 10 25 26 9 13 15 11 27 28 29 30 14 17 31 16 19 18 32 20 18 33 34 23 35 24 36 37 38 39 40 41 42 24 43 44 1.2106 1.481 1.4291 1.4077 1.444 1.4293 1.4482 1.3331 1.4028 1.5006 1.4923 1.4915 1.5347 1.1215 1.1131 1.4361 1.3927 1.3901 1.5403 1.1102 1.1064 1.1097 1.1123 1.4647 1.4005 1.0862 1.4214 1.4167 1.3999 1.0927 1.423 1.4029 1.0904 1.0901 1.3814 1.0941 1.3803 1.0898 1.1022 1.1011 1.0997 1.1071 1.1009 1.0988 1.4157 1.0877 1.0915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 6 6 7 8 8 9 8 11 11 21 2 2 2 10 10 25 2 2 9 2 2 3 3 3 7 6 6 6 11 11 27 5 5 5 10 10 29 1 1 3 7 7 17 12 12 16 9 9 18 4 4 14 13 13 18 15 15 17 14 14 23 16 16 24 5 5 5 37 37 38 5 5 5 40 40 41 19 19 24 20 20 23 2 2 2 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 7 8 8 9 12 12 16 21 22 22 10 25 26 25 26 26 9 13 13 3 4 4 7 15 15 11 27 28 27 28 28 10 29 30 29 30 30 3 14 14 17 31 31 16 19 19 18 32 32 14 20 20 18 33 33 17 34 34 23 35 35 24 36 36 37 38 39 38 39 39 40 41 42 41 42 42 24 43 43 23 44 44 125.1898 124.9398 108.3223 108.1979 121.8954 129.9047 116.7182 111.3168 111.3769 110.7163 112.6102 108.4466 107.5838 110.1299 110.8125 107.0561 108.4339 130.9528 120.5861 107.9249 127.9185 124.1176 106.9869 131.4011 121.6118 112.1316 108.4774 110.9356 109.2447 109.6929 106.161 107.8824 112.8627 111.3175 109.5006 109.504 105.7401 118.64 128.9649 112.395 117.351 121.4449 121.2039 122.0706 118.5688 119.3605 117.0999 120.5726 122.3275 122.7948 117.6745 119.5302 121.8331 118.9817 119.1852 121.5177 119.1014 119.3808 120.4227 118.4451 121.1322 119.6822 118.655 121.662 108.7605 109.1258 114.994 107.0837 108.0938 108.4997 108.8957 108.8992 115.065 107.106 108.156 108.4352 120.0363 120.5914 119.3722 120.9681 120.0876 118.9442 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 7 7 7 8 8 8 6 6 8 8 6 6 7 7 9 9 12 12 8 8 12 12 8 8 9 9 16 16 8 8 21 21 21 22 22 22 11 11 11 22 22 22 11 11 11 21 21 21 2 2 2 25 25 25 26 26 26 2 2 13 13 2 2 9 9 3 3 7 7 6 6 6 27 27 27 28 28 28 1 1 3 3 7 7 31 31 12 12 19 19 12 12 16 16 9 9 32 32 4 4 14 14 13 13 33 33 14 14 35 35 16 16 36 36 19 19 43 43 2 2 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 23 23 23 23 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 8 8 16 16 11 11 11 11 11 11 21 21 21 21 21 21 22 22 22 22 22 22 10 10 10 10 10 10 10 10 10 9 9 9 9 13 13 13 13 15 15 15 15 11 11 11 11 11 11 11 11 11 14 14 14 14 17 17 17 17 16 16 16 16 19 19 19 19 18 18 18 18 20 20 20 20 18 18 18 18 23 23 23 23 24 24 24 24 24 24 24 24 10 25 26 10 25 26 9 13 9 13 3 4 3 4 2 4 2 4 7 15 7 15 1 14 1 14 2 3 14 20 10 29 30 10 29 30 37 38 39 37 38 39 40 41 42 40 41 42 11 27 28 11 27 28 11 27 28 3 15 3 15 17 31 17 31 18 32 18 32 5 29 30 5 29 30 5 29 30 16 19 16 19 18 33 18 33 4 20 4 20 23 35 23 35 17 34 17 34 24 36 24 36 15 34 15 34 24 43 24 43 23 44 23 44 20 44 20 44 -71.483 166.3823 50.9111 92.6477 -29.487 -144.9581 169.9387 -11.9999 3.5967 -178.3419 -170.0384 12.182 -3.6539 178.5665 2.3586 -179.7571 -177.1837 0.7007 -0.145 179.7026 179.3484 -0.804 -179.9408 -0.0698 0.626 -179.503 176.3398 -1.1082 0.9591 -179.3105 -106.2857 14.8264 133.5489 129.6227 -109.2652 9.4573 174.4569 57.9589 -64.1953 -61.0785 -177.5765 60.2692 -56.6951 -173.1695 64.8844 178.8745 62.4002 -59.5459 -84.8012 154.4641 38.2294 36.378 -84.3566 159.4087 154.6413 33.9067 -82.3281 -2.0944 178.0397 179.6062 -0.2596 -177.6699 2.1472 0.1937 -179.9892 -179.6684 0.4 0.1605 -179.7711 -71.4393 165.3753 49.8612 48.8505 -74.3349 170.151 164.8318 41.6464 -73.8677 179.7982 -0.2922 -0.0562 179.8534 -0.0473 179.9326 -179.8649 0.115 -0.3932 179.8811 179.6979 -0.0277 -179.9244 0.054 -0.0123 179.9661 -0.0116 -179.9727 179.9187 -0.0424 -179.7407 0.5855 -0.0011 -179.6749 -0.0458 179.9152 179.9744 -0.0646 0.0803 179.9788 -179.8975 0.001 0.0698 -179.8788 179.7335 -0.2151 -0.1105 179.8387 179.9898 -0.061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 257 264 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 44 44 44 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= 17020 NPrTT= 87300 LenC2= 14821 LenP2D= 46487. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 5.34D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00273 0.00382 0.00472 0.00518 0.00655 0.00852 0.00913 0.01180 0.01282 0.01499 0.01566 0.01640 0.01644 0.01721 0.01764 0.01792 0.01858 0.01990 0.02005 0.02043 0.02065 0.02074 0.02083 0.02101 0.02112 0.02148 0.02150 0.02157 0.02161 0.02218 0.03627 0.04313 0.04553 0.04896 0.05266 0.05482 0.05964 0.06842 0.06851 0.07216 0.07401 0.08084 0.08945 0.09401 0.12105 0.12720 0.12850 0.14719 0.15751 0.15947 0.15990 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16019 0.16029 0.16108 0.16262 0.17963 0.18990 0.21948 0.21951 0.22036 0.22089 0.22462 0.22681 0.23596 0.24038 0.24467 0.24615 0.24794 0.24975 0.25033 0.25089 0.25649 0.27906 0.28571 0.30290 0.31335 0.31518 0.32266 0.32379 0.32499 0.32622 0.32847 0.33002 0.33208 0.33490 0.33516 0.33681 0.33742 0.33810 0.34043 0.34315 0.34361 0.34559 0.34665 0.34772 0.34805 0.34832 0.35091 0.35285 0.35581 0.36159 0.37343 0.38684 0.38958 0.40099 0.40815 0.41204 0.42120 0.42327 0.43151 0.43530 0.43778 0.44400 0.45671 0.46459 0.47250 0.47655 0.49576 0.57534 0.85445 RFO step: Lambda=-1.10193219D-08. 1 2 0.00052661 0.00000021 0.00000012 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 2.39371 2.78735 2.66811 2.63803 2.68600 2.68194 2.70351 2.49948 2.65277 2.80147 2.78754 2.79164 2.92343 2.08635 2.09011 2.69741 2.65867 2.65486 2.92215 2.09183 2.09304 2.11373 2.08952 2.78423 2.67546 2.06713 2.72645 2.68647 2.67650 2.06237 2.69367 2.68145 2.06977 2.06881 2.64964 2.06968 2.65045 2.06814 2.08788 2.08751 2.11743 2.08518 2.08930 2.11529 2.69388 2.06892 2.07087 2.19602 2.18168 1.90510 1.90722 2.13041 2.24555 2.01577 1.97422 1.98171 1.96422 1.97193 1.88084 1.88111 1.89164 1.93848 1.89789 1.88879 2.28249 2.11182 1.86918 2.21410 2.19989 1.85450 2.30017 2.12849 1.94709 1.88996 1.92746 1.91301 1.91958 1.86465 1.94568 1.95194 1.88736 1.91354 1.89951 1.86309 2.10424 2.21333 1.96561 2.04682 2.12372 2.11264 2.11011 2.07811 2.09496 2.04073 2.10222 2.14022 2.14451 2.06859 2.07008 2.12054 2.07898 2.08367 2.11795 2.08034 2.08489 2.10208 2.05749 2.12362 2.10305 2.05697 2.12314 1.91429 1.92787 1.97499 1.87854 1.88473 1.88037 1.90310 1.90951 1.98189 1.88717 1.89952 1.88042 2.08907 2.09925 2.09487 2.10713 2.08785 2.08820 -1.33108 2.86280 0.81735 1.84369 -0.24562 -2.29107 -3.11250 0.01421 0.00033 3.12704 3.11276 -0.02427 -0.00036 -3.13739 0.00026 3.13733 -3.13606 0.00102 -0.00006 -3.13369 3.13581 0.00218 -3.13815 0.00472 0.00982 -3.13050 3.12712 -0.00907 0.01136 -3.13302 -1.43020 0.71909 2.76555 2.58686 -1.54703 0.49943 3.01531 0.94751 -1.16224 -0.99291 -3.06072 1.11272 -0.98738 -3.04807 1.13379 3.02466 0.96397 -1.13736 -1.36822 2.80831 0.77225 0.71487 -1.39178 2.85534 2.79871 0.69205 -1.34401 -0.00017 3.13443 -3.12861 0.00599 -3.12873 0.01188 -0.00363 3.13698 3.12939 -0.00886 -0.00320 -3.14144 -1.17722 2.93493 0.90300 0.91590 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0.00021 -0.00006 -0.00002 -0.00005 -0.00001 0.00003 0.00002 0.00002 0.00000 0.00005 0.00003 0.00000 -0.00002 -0.00004 -0.00008 -0.00013 -0.00005 -0.00010 -0.00014 -0.00003 -0.00007 -0.00012 -0.00002 -0.00003 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 0.00006 0.00007 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00003 -0.00003 -0.00002 0.00002 0.00000 0.00003 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00004 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00002 0.00003 -0.00012 -0.00009 -0.00001 0.00001 -0.00001 0.00004 -0.00004 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00007 -0.00004 0.00005 0.00008 0.00002 -0.00004 -0.00001 0.00002 -0.00002 0.00006 -0.00006 0.00000 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00004 0.00002 0.00002 -0.00004 -0.00002 -0.00002 0.00003 0.00000 -0.00002 -0.00003 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00008 0.00003 0.00002 0.00030 0.00025 0.00025 0.00024 0.00023 0.00005 0.00004 -0.00023 -0.00020 -0.00003 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00002 0.00002 -0.00002 -0.00005 0.00004 -0.00005 0.00004 -0.00003 0.00000 -0.00001 0.00002 0.00042 0.00051 0.00051 0.00062 0.00071 0.00071 0.00017 0.00018 0.00018 -0.00005 -0.00003 -0.00004 -0.00028 -0.00027 -0.00028 -0.00014 -0.00013 -0.00014 0.00015 0.00012 0.00017 0.00018 0.00016 0.00020 0.00019 0.00017 0.00021 -0.00004 -0.00001 -0.00003 0.00000 0.00002 0.00001 0.00001 0.00000 0.00004 0.00002 0.00000 -0.00002 0.00025 0.00018 0.00018 0.00020 0.00014 0.00014 0.00021 0.00014 0.00014 0.00004 0.00005 -0.00005 -0.00005 -0.00001 -0.00001 0.00000 0.00000 0.00004 0.00001 0.00004 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 2.39369 2.78734 2.66812 2.63802 2.68601 2.68195 2.70352 2.49949 2.65277 2.80153 2.78761 2.79164 2.92342 2.08637 2.09010 2.69741 2.65866 2.65483 2.92212 2.09181 2.09306 2.11372 2.08955 2.78423 2.67546 2.06714 2.72645 2.68648 2.67650 2.06239 2.69368 2.68145 2.06977 2.06881 2.64964 2.06968 2.65045 2.06814 2.08790 2.08750 2.11741 2.08519 2.08931 2.11525 2.69388 2.06892 2.07087 2.19604 2.18166 1.90510 1.90720 2.13041 2.24557 2.01579 1.97425 1.98159 1.96413 1.97192 1.88085 1.88110 1.89168 1.93845 1.89789 1.88878 2.28249 2.11181 1.86919 2.21410 2.19988 1.85450 2.30016 2.12850 1.94702 1.88991 1.92751 1.91309 1.91960 1.86460 1.94567 1.95196 1.88734 1.91360 1.89945 1.86309 2.10421 2.21335 1.96562 2.04682 2.12371 2.11265 2.11011 2.07813 2.09494 2.04074 2.10221 2.14023 2.14451 2.06858 2.07010 2.12054 2.07898 2.08366 2.11795 2.08034 2.08490 2.10209 2.05748 2.12361 2.10304 2.05699 2.12313 1.91433 1.92789 1.97501 1.87850 1.88471 1.88035 1.90313 1.90951 1.98187 1.88715 1.89952 1.88044 2.08907 2.09925 2.09487 2.10713 2.08785 2.08820 -1.33100 2.86283 0.81737 1.84399 -0.24537 -2.29083 -3.11226 0.01445 0.00038 3.12708 3.11253 -0.02447 -0.00040 -3.13740 0.00027 3.13732 -3.13605 0.00100 -0.00004 -3.13371 3.13583 0.00216 -3.13820 0.00476 0.00977 -3.13046 3.12709 -0.00907 0.01135 -3.13300 -1.42978 0.71960 2.76607 2.58748 -1.54633 0.50014 3.01548 0.94769 -1.16206 -0.99296 -3.06075 1.11268 -0.98766 -3.04834 1.13351 3.02452 0.96384 -1.13750 -1.36807 2.80843 0.77242 0.71505 -1.39163 2.85554 2.79890 0.69222 -1.34380 -0.00020 3.13442 -3.12864 0.00598 -3.12871 0.01189 -0.00362 3.13698 3.12943 -0.00883 -0.00320 -3.14146 -1.17697 2.93511 0.90318 0.91610 -1.25500 2.99626 2.96120 0.79010 -1.24183 3.14080 -0.00192 -0.00226 3.13821 -0.00117 3.14146 3.14142 0.00086 -0.00593 3.13842 3.13680 -0.00204 -3.13970 0.00096 0.00078 3.14144 -0.00163 -3.14124 3.13655 -0.00306 -3.13763 0.01052 0.00133 -3.13371 0.00388 -3.13969 -3.13874 0.00086 0.00120 3.14119 -3.13942 0.00057 0.00063 -3.13993 3.13542 -0.00514 -0.00192 3.13864 3.14126 -0.00136 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.003341 0.000527 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.112325e-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 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 9 10 10 10 11 11 12 13 13 14 14 15 15 16 17 17 18 19 19 20 20 21 21 21 22 22 22 23 23 24 12 6 7 8 8 9 12 8 16 11 21 22 10 25 26 9 13 15 11 27 28 29 30 14 17 31 16 19 18 32 20 18 33 34 23 35 24 36 37 38 39 40 41 42 24 43 44 1.2667 1.475 1.4119 1.396 1.4214 1.4192 1.4306 1.3227 1.4038 1.4825 1.4751 1.4773 1.547 1.104 1.106 1.4274 1.4069 1.4049 1.5463 1.1069 1.1076 1.1185 1.1057 1.4733 1.4158 1.0939 1.4428 1.4216 1.4163 1.0914 1.4254 1.419 1.0953 1.0948 1.4021 1.0952 1.4026 1.0944 1.1049 1.1047 1.1205 1.1034 1.1056 1.1194 1.4255 1.0948 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 6 6 7 8 8 9 8 11 11 21 2 2 2 10 10 25 2 2 9 2 2 3 3 3 7 6 6 6 11 11 27 5 5 5 10 10 29 1 1 3 7 7 17 12 12 16 9 9 18 4 4 14 13 13 18 15 15 17 14 14 23 16 16 24 5 5 5 37 37 38 5 5 5 40 40 41 19 19 24 20 20 23 2 2 2 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 7 8 8 9 12 12 16 21 22 22 10 25 26 25 26 26 9 13 13 3 4 4 7 15 15 11 27 28 27 28 28 10 29 30 29 30 30 3 14 14 17 31 31 16 19 19 18 32 32 14 20 20 18 33 33 17 34 34 23 35 35 24 36 36 37 38 39 38 39 39 40 41 42 41 42 42 24 43 43 23 44 44 125.8226 125.001 109.1543 109.2755 122.0632 128.6604 115.4953 113.1147 113.5434 112.5414 112.983 107.7644 107.7794 108.3829 111.0669 108.7408 108.2194 130.7768 120.9984 107.0959 126.8588 126.0447 106.2548 131.7901 121.9536 111.5598 108.2865 110.4353 109.6074 109.9836 106.8364 111.4792 111.8379 108.1376 109.6379 108.8339 106.7473 120.5641 126.8145 112.6214 117.2742 121.6804 121.0455 120.9006 119.0672 120.0322 116.9254 120.4486 122.6258 122.8716 118.5214 118.6069 121.4978 119.1167 119.3855 121.3498 119.1945 119.4556 120.4404 117.8853 121.6742 120.496 117.8559 121.647 109.6809 110.4588 113.1585 107.6324 107.9872 107.7374 109.0398 109.4068 113.5538 108.127 108.8346 107.7403 119.6947 120.2779 120.0273 120.7297 119.625 119.6453 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 7 7 7 8 8 8 6 6 8 8 6 6 7 7 9 9 12 12 8 8 12 12 8 8 9 9 16 16 8 8 21 21 21 22 22 22 11 11 11 22 22 22 11 11 11 21 21 21 2 2 2 25 25 25 26 26 26 2 2 13 13 2 2 9 9 3 3 7 7 6 6 6 27 27 27 28 28 28 1 1 3 3 7 7 31 31 12 12 19 19 12 12 16 16 9 9 32 32 4 4 14 14 13 13 33 33 14 14 35 35 16 16 36 36 19 19 43 2 2 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 23 23 23 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 8 8 16 16 11 11 11 11 11 11 21 21 21 21 21 21 22 22 22 22 22 22 10 10 10 10 10 10 10 10 10 9 9 9 9 13 13 13 13 15 15 15 15 11 11 11 11 11 11 11 11 11 14 14 14 14 17 17 17 17 16 16 16 16 19 19 19 19 18 18 18 18 20 20 20 20 18 18 18 18 23 23 23 23 24 24 24 24 24 24 24 10 25 26 10 25 26 9 13 9 13 3 4 3 4 2 4 2 4 7 15 7 15 1 14 1 14 2 3 14 20 10 29 30 10 29 30 37 38 39 37 38 39 40 41 42 40 41 42 11 27 28 11 27 28 11 27 28 3 15 3 15 17 31 17 31 18 32 18 32 5 29 30 5 29 30 5 29 30 16 19 16 19 18 33 18 33 4 20 4 20 23 35 23 35 17 34 17 34 24 36 24 36 15 34 15 34 24 43 24 43 23 44 23 44 20 44 20 -76.265 164.0263 46.8306 105.6355 -14.0732 -131.2689 -178.333 0.8143 0.0191 179.1664 178.348 -1.3904 -0.0208 -179.7592 0.0149 179.756 -179.6829 0.0582 -0.0033 -179.5472 179.6687 0.1248 -179.8029 0.2704 0.5624 -179.3643 179.1711 -0.5196 0.6507 -179.5086 -81.9445 41.2009 158.4546 148.2162 -88.6385 28.6152 172.7646 54.2883 -66.5916 -56.8897 -175.3661 63.7541 -56.5726 -174.6414 64.9613 173.3003 55.2314 -65.1659 -78.3933 160.9044 44.2467 40.9591 -79.7432 163.5991 160.3541 39.6518 -77.006 -0.0095 179.5897 -179.2562 0.343 -179.2629 0.6807 -0.2078 179.7358 179.3009 -0.5074 -0.1831 -179.9914 -67.4495 168.1593 51.7382 52.4772 -71.914 171.665 169.6522 45.261 -71.1601 179.952 -0.1125 -0.1269 179.8086 -0.066 179.993 179.99 0.049 -0.3418 179.8177 179.7233 -0.1172 -179.8908 0.0548 0.0453 179.9909 -0.0933 -179.9802 179.7105 -0.1764 -179.771 0.6042 0.0766 -179.5483 0.222 -179.8914 -179.8371 0.0495 0.0683 179.9764 -179.8752 0.0329 0.0362 -179.9053 179.6466 -0.295 -0.1101 179.8314 179.9815 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2294999999998 AuxInfo=1/0/N:21,22,23,24,17,18,10,19,20,13,15,11,6,14,16,7,9,12,8,4,5,2,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,24.1/rA:44O1NNN2NCC3C3C3CCC3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s2;s2s3s4;s3s7;s6;s5s10;s1s3;s7;s12;s9;s4s14;s13;s15s17;s14;s16;s5;s5;s19;s20s23;s6;s6;s10;s10;s11;s11;s13;s15;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.591049 0.000000 2.289823 2.306079 0.000000 4.165945 2.462810 2.453924 0.000000 7.757024 4.114054 5.719418 4.049716 0.000000 6.021796 1.481006 3.733500 3.088774 3.069277 0.000000 4.300195 1.429115 2.303106 3.600199 5.305911 2.583641 0.000000 3.609530 1.407720 1.443988 1.333117 4.403484 2.561854 2.299762 0.000000 2.945506 2.324334 1.429252 3.608063 6.180710 3.749354 1.436054 2.327430 0.000000 6.666819 2.509219 4.475166 3.885625 2.458432 1.534657 3.270914 3.430497 4.405221 0.000000 6.757777 3.279787 4.749645 3.635124 1.500639 2.551215 4.247777 3.630823 5.061599 1.540282 0.000000 1.210602 3.684771 1.448155 2.959597 6.648549 5.044077 3.726631 2.528245 2.606817 5.739708 5.750120 0.000000 5.396101 2.567289 3.626081 4.935484 5.984401 3.208028 1.392683 3.668167 2.457054 3.650536 4.914888 4.997470 0.000000 2.416842 4.160742 2.420508 2.479568 6.326718 5.277516 4.647977 2.772132 3.814450 5.978370 5.682407 1.464729 6.015278 0.000000 3.076383 3.646152 2.569638 4.938403 7.472658 5.003180 2.467265 3.696897 1.390110 5.544100 6.267079 3.278323 2.873383 4.689286 0.000000 3.672753 3.685578 2.774441 1.402800 5.160486 4.480346 4.580906 2.329517 4.172544 5.197883 4.762889 2.525229 5.969156 1.421416 5.326865 0.000000 5.433153 3.772637 4.170184 5.954623 7.299488 4.589021 2.386008 4.628946 2.766835 4.945748 6.132640 5.345304 1.400460 6.578586 2.445633 6.803772 0.000000 4.465550 4.186184 3.770038 5.957991 7.942955 5.317533 2.780639 4.642398 2.380134 5.743004 6.709520 4.652562 2.449898 6.031013 1.399881 6.540418 1.402907 0.000000 2.919231 5.577203 3.732239 3.754614 7.479784 6.671751 6.012185 4.187009 5.053467 7.332612 6.904936 2.477283 7.357474 1.416651 5.727474 2.449882 7.811611 7.115875 0.000000 4.870139 4.875265 4.197439 2.418069 5.426009 5.399051 5.914283 3.619280 5.591115 6.044617 5.356592 3.815779 7.287368 2.457492 6.746867 1.423008 8.189479 7.962226 2.817381 0.000000 9.096967 5.467268 7.098193 5.505336 1.492277 4.334844 6.541780 5.837729 7.472809 3.399261 2.471222 8.021245 7.049549 7.697322 8.702137 6.546017 8.333115 9.065428 8.795574 6.701505 0.000000 7.535469 4.539657 5.711037 3.600586 1.491516 3.801313 5.865446 4.383813 6.488292 3.607107 2.471480 6.367786 6.792041 5.731162 7.836433 4.431633 8.078200 8.529375 6.712723 4.349823 2.454830 0.000000 4.298210 6.392411 4.848448 4.215400 7.646116 7.290186 7.044015 4.988624 6.238382 7.925524 7.302485 3.751214 8.423833 2.428374 7.029011 2.813476 9.004461 8.401751 1.381381 2.433149 8.894494 6.646575 0.000000 5.104040 6.090078 5.028821 3.683422 6.713815 6.733223 6.995207 4.752750 6.457857 7.352819 6.611485 4.271617 8.386255 2.807350 7.463218 2.423919 9.164873 8.768542 2.422817 1.380282 7.920546 5.566915 1.415666 0.000000 6.306829 2.121856 4.081699 2.729915 2.644862 1.121503 3.461770 2.703117 4.429239 2.190340 2.641931 5.214180 4.246870 5.144844 5.765798 4.110760 5.609410 6.238148 6.470574 4.790273 4.027314 3.064031 6.896397 6.162093 0.000000 6.649595 2.104365 4.383431 3.998865 3.838953 1.113084 2.810919 3.368277 4.138458 2.192719 3.479005 5.753445 3.025567 6.105330 5.252928 5.372113 4.408050 5.333961 7.506292 6.302764 4.951630 4.679392 8.166781 7.631647 1.796946 0.000000 7.736274 3.406935 5.516540 4.841315 2.602089 2.160467 4.086813 4.444528 5.346131 1.110182 2.175365 6.813415 4.182619 7.037000 6.423015 6.187734 5.477518 6.451740 8.392567 6.945371 3.165756 3.978373 8.936641 8.283076 2.676486 2.362262 0.000000 6.404387 2.638997 4.334897 4.332632 3.410544 2.189220 2.909373 3.608277 4.000064 1.106394 2.178326 5.627449 3.075803 6.096864 4.955887 5.549416 4.219615 5.019564 7.447690 6.549439 4.196874 4.519826 8.187340 7.785657 3.094749 2.696510 1.772110 0.000000 7.260174 4.117338 5.400082 4.537322 2.185707 3.491032 4.855679 4.463090 5.609791 2.178309 1.109692 6.344965 5.379374 6.340592 6.686483 5.538622 6.478648 7.049779 7.498678 6.115770 2.520277 3.168524 7.910127 7.282430 3.726190 4.335629 2.604570 2.401123 0.000000 5.818948 2.959952 3.949289 2.789322 2.168584 2.719870 3.961467 2.897738 4.491090 2.180305 1.112309 4.792385 4.886072 4.643814 5.725716 3.774177 6.021135 6.374252 5.828299 4.416534 3.313826 2.481827 6.239250 5.620927 2.734896 3.801046 3.090434 2.606979 1.771532 0.000000 6.395148 2.900298 4.469635 5.361815 5.715042 3.014021 2.167442 4.212856 3.451776 3.333525 4.778795 5.892325 1.086225 6.778409 3.959569 6.541179 2.171959 3.435939 8.161308 7.772827 6.654749 6.693311 9.140566 8.961950 4.083282 2.556064 3.588538 2.846411 5.231728 4.990592 0.000000 2.501604 4.483797 2.894057 5.347801 8.224838 5.906420 3.458914 4.240898 2.161345 6.450967 7.017956 3.095688 3.965967 4.560329 1.092651 5.458935 3.446214 2.188485 5.373935 6.839521 9.476917 8.448434 6.734801 7.366283 6.576110 6.234456 7.385841 5.881137 7.412329 6.355418 5.052174 0.000000 6.468288 4.695354 5.259332 6.974155 7.984074 5.313392 3.376067 5.660293 3.856989 5.557287 6.839545 6.428598 2.151770 7.668969 3.422338 7.871890 1.090412 2.156168 8.898200 9.247130 8.909400 8.882442 10.094853 10.244530 6.370435 4.976712 5.919910 4.785562 7.110185 6.855051 2.491678 4.335773 0.000000 4.996815 5.275232 4.696390 6.977733 8.999521 6.397078 3.870488 5.678314 3.371463 6.773038 7.733505 5.396428 3.426597 6.829276 2.152313 7.467095 2.158045 1.090127 7.802166 8.889278 10.088972 9.594946 9.132950 9.612885 7.326397 6.374421 7.449381 5.992206 8.009104 7.394746 4.322545 2.514546 2.469459 0.000000 2.610729 6.170589 4.081494 4.637028 8.390384 7.388386 6.379046 4.839034 5.237557 8.034846 7.693680 2.658119 7.653667 2.163465 5.653559 3.433018 7.918393 7.052074 1.094124 3.911419 9.701268 7.708222 2.160591 3.424506 7.304361 8.178020 9.117771 8.027055 8.226571 6.614532 8.546302 5.103347 8.983973 7.606724 0.000000 5.810247 5.001212 4.813658 2.612857 4.830214 5.222898 6.210972 3.938838 6.127824 5.826319 5.047413 4.688973 7.530441 3.436859 7.381873 2.167937 8.566365 8.505052 3.907070 1.089805 6.041492 3.605768 3.431094 2.161487 4.441482 6.109821 6.610704 6.487605 5.852193 4.250142 7.874045 7.601116 9.586215 9.487972 5.001032 0.000000 9.854243 6.149498 7.836261 6.034560 2.121243 4.931140 7.312921 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3.419727 7.079705 7.714684 6.316756 8.744022 4.953411 9.029480 9.478774 7.183429 4.624615 2.670557 1.105607 6.949866 5.750560 3.907838 5.571467 4.752290 5.496049 3.965310 3.556329 7.589458 9.319704 9.835272 10.551358 8.213221 3.739251 2.424773 3.668158 3.106372 1.788587 0.000000 8.013406 5.401266 6.337451 4.521918 2.181031 4.921878 6.573387 5.215750 7.092569 4.323539 2.837874 6.882554 7.465448 6.277600 8.363518 5.132023 8.675461 9.068321 7.142099 5.033066 2.816945 1.119364 7.059328 6.072943 4.429369 5.913594 4.715209 5.012451 2.970041 2.812919 7.405394 8.908651 9.463672 10.089317 8.067862 4.436060 3.149821 3.836791 2.701688 1.807770 1.797090 0.000000 5.005066 7.466057 5.849551 5.352149 8.534930 8.376930 8.066045 6.070486 7.189630 9.179945 8.562628 4.664970 9.450730 3.444732 7.877200 3.949144 9.977189 9.284604 2.170845 3.445897 9.922562 7.623755 1.094825 2.189251 7.906011 9.150704 10.112217 9.567972 9.296807 7.591893 10.202499 7.469264 11.070574 9.954149 2.529260 4.362886 10.068572 10.617759 10.368840 6.565200 7.851548 7.943533 0.000000 6.226069 7.013228 6.110413 4.595337 7.030846 7.510686 7.994624 5.730504 7.528226 8.237553 7.455829 5.397542 9.392355 3.924434 8.564445 3.445631 10.237020 9.876014 3.434793 2.165088 8.270979 5.951196 2.185973 1.095856 6.775479 8.321395 9.005868 8.873028 8.237061 6.668012 9.916010 8.467576 11.314756 10.734847 4.357682 2.518575 8.204626 9.065995 8.748398 5.018935 5.898684 6.346276 2.515453 0.000000 0.2467000 0.2337995 0.1249496 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 272 272 272 272 272 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 17020 NPrTT= 87300 LenC2= 14802 LenP2D= 46417. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 5.64D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 272 272 272 272 272 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1028.44341108662 -1028.14231653667 0.301094549951 -1028.77442482016 -0.632108283492 -1028.86858894296 -0.094164122800 -1028.89958710174 -0.030998158780 -1028.91050659977 -0.010919498033 -1028.91201878677 -0.001512187000 -1028.91212549701 -0.000106710236 -1028.91215048650 -0.000024989495 -1028.91200874273 0.000141743772 -1028.91201755989 -0.000008817156 -1028.91201379091 0.000003768973 -1028.91201813460 -0.000004343684 -1028.91201828839 -0.000000153792 -1028.91201829270 -0.000000004307 -1028.91201829296 -0.000000000258 -1028.91201829299 -0.000000000035 -1028.91201829302 -0.000000000025 -1028.91201829 18 1.024285959977e+03 -6.403801775703e+03 2.345471556488e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257198 IEndB= 257198 NGot= 402653184 MDV= 402491307 LenX= 402491307 LenY= 402412466 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -4.47180904e-01 -1.27185227e+00 9.47621507e-02 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 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.018632349 0.072392162 0.025449093 0.002942648 0.009665495 0.011822970 -0.003272515 -0.023450091 -0.008976099 -0.013404536 -0.003886138 -0.002546250 0.012896702 0.001420455 0.017077743 0.003661879 0.002173406 -0.013575890 0.021550083 0.003221352 -0.001697445 0.006031861 0.011144879 -0.000687133 0.015212995 -0.011258759 -0.003833545 -0.006181943 -0.004035910 0.006094055 -0.003481003 0.001350187 -0.004921959 0.005267721 -0.066922874 -0.023170620 0.000771764 -0.008605202 -0.003324475 0.002153789 0.007867955 0.002445202 0.006841692 0.012564177 0.004556410 -0.007153090 -0.014368525 -0.003829575 -0.012037103 -0.000985350 -0.000146711 -0.008823959 0.007357719 0.002454636 -0.010640128 0.009293408 0.003290064 -0.009193338 -0.007215677 -0.002481566 -0.006202654 0.002547571 -0.016363301 -0.005802332 0.002606272 -0.015734096 0.012340506 0.001614184 0.000504353 0.014923093 0.003650934 0.001138878 -0.009514219 0.003210056 0.005598110 0.003000604 0.001917426 0.002973125 0.003081553 0.000748421 0.001192792 -0.002177761 0.003110800 -0.001129435 0.001133431 -0.003481052 0.000374705 0.000175331 -0.004294806 -0.002968498 -0.002131112 -0.004615161 -0.001632688 -0.000151049 -0.000821849 -0.000210927 -0.003317488 -0.000589882 -0.000139182 -0.002239675 0.002183851 0.000786892 -0.001136395 0.000610501 0.000208280 -0.000837931 -0.002666731 -0.000857305 0.001348315 -0.001408890 -0.001084215 -0.002762460 -0.000881586 0.001208036 0.004481871 0.001965624 0.009470374 -0.000649068 -0.001076454 0.002371311 0.001971412 -0.003351043 -0.000946616 0.003888698 -0.000769438 0.010532663 0.003284517 0.003515868 0.001222821 0.002781643 -0.001447285 -0.000514982 0.072392162 0.011364880 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1028.92586889232 -1028.92587541136 -0.000006519041 -1028.92587521012 0.000000201245 -1028.92587544530 -0.000000235186 -1028.92587546514 -0.000000019837 -1028.92587546585 -0.000000000711 -1028.92587546612 -0.000000000272 -1028.92587546616 -0.000000000034 -1028.92587547 8 1.023851938351e+03 -6.394488088161e+03 2.341026357034e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257198 IEndB= 257198 NGot= 402653184 MDV= 402491307 LenX= 402491307 LenY= 402412466 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.743812 -14.076897 -14.067249 -13.999970 -13.987899 -10.020941 -10.014909 -9.964063 -9.962060 -9.953313 -9.943429 -9.923179 -9.921804 -9.920447 -9.918891 -9.917716 -9.914963 -9.913714 -9.911202 -9.910981 -9.908469 -9.907184 -9.905917 -9.903180 -0.984694 -0.945000 -0.874714 -0.856517 -0.833014 -0.785747 -0.773483 -0.727460 -0.706307 -0.694540 -0.685168 -0.673599 -0.649247 -0.633953 -0.614733 -0.589549 -0.585222 -0.556670 -0.551742 -0.539898 -0.514672 -0.513327 -0.501776 -0.481166 -0.461153 -0.449345 -0.443678 -0.425704 -0.425094 -0.419453 -0.412481 -0.411124 -0.405833 -0.398641 -0.393554 -0.386855 -0.382796 -0.369228 -0.363655 -0.358749 -0.346984 -0.344797 -0.340388 -0.335076 -0.327313 -0.325771 -0.322826 -0.321371 -0.318576 -0.316640 -0.306263 -0.298154 -0.279091 -0.277034 -0.232913 -0.231863 -0.230174 -0.223631 -0.217188 -0.182401 -0.159262 -0.080943 -0.060703 -0.036304 -0.032330 -0.009283 0.031469 0.070133 0.072290 0.085963 0.087589 0.089344 0.096447 0.101035 0.106128 0.111032 0.114617 0.117538 0.120322 0.124898 0.127026 0.131784 0.135892 0.142998 0.144658 0.149297 0.152116 0.162620 0.164061 0.169516 0.172862 0.178844 0.183162 0.185589 0.189393 0.198432 0.200994 0.201974 0.209592 0.216792 0.220763 0.228074 0.232524 0.238652 0.244934 0.247452 0.254995 0.260536 0.264912 0.268981 0.271389 0.272937 0.287199 0.290069 0.294026 0.296217 0.306218 0.317262 0.320041 0.321413 0.328887 0.331355 0.334601 0.337140 0.341907 0.350031 0.351848 0.354606 0.359460 0.361619 0.366243 0.371936 0.372606 0.376329 0.378886 0.383614 0.389338 0.395530 0.398718 0.400227 0.405580 0.415750 0.418812 0.422308 0.427782 0.432770 0.435822 0.449578 0.453806 0.459794 0.466116 0.479721 0.485129 0.499357 0.512752 0.518501 0.525741 0.539108 0.551450 0.562255 0.574499 0.582577 0.590787 0.599731 0.607552 0.621014 0.622328 0.633316 0.644935 0.662601 0.666210 0.687090 0.688974 0.692146 0.701255 0.703246 0.733367 0.759099 0.776969 0.803640 0.812796 0.828985 0.838369 0.851089 0.863195 0.871327 0.896805 0.919628 0.927833 0.929860 0.934744 0.949805 0.951846 0.959074 0.964555 0.969876 0.984150 0.987056 1.011208 1.014044 1.025502 1.036657 1.061543 1.067910 1.090186 1.101849 1.105359 1.129867 1.136737 1.144351 1.156329 1.160183 1.179249 1.186194 1.193620 1.201927 1.224830 1.236579 1.252668 1.274025 1.289209 1.297978 1.329650 1.377035 1.402498 1.460930 1.469432 1.478611 1.485985 1.528502 1.583190 1.713345 22.265826 22.372156 22.449596 22.494843 22.503511 22.532503 22.550490 22.574814 22.577411 22.599459 22.611717 22.623240 22.658410 22.666340 22.674374 22.679408 22.699270 22.766212 22.776781 31.484943 31.520411 31.553183 31.580943 41.565258 29.117294 22.043100 22.044365 22.045046 22.050367 15.955486 15.955800 15.953072 15.953093 15.954643 15.958010 15.954733 15.952247 15.958629 15.956207 15.954558 15.955874 15.956103 15.954329 15.957865 15.955750 15.954033 15.957175 15.957674 1.900482 2.416069 1.938446 2.070222 1.753381 1.560006 1.617427 1.539846 1.643748 1.697705 1.707298 1.681535 1.588236 1.417668 1.671216 1.687320 1.509399 1.611689 1.609562 1.599922 1.421344 1.455249 1.378402 1.571806 1.290500 1.229844 1.473791 1.211358 1.232346 1.229501 1.337163 1.328992 1.336678 1.220119 1.475686 1.200348 1.264844 1.257864 2.116555 1.242753 1.286167 1.178377 1.143188 1.359014 1.346597 1.292010 1.228187 1.372616 1.205566 1.437083 1.294085 1.327972 1.537948 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67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13251 0.85919 0.97177 0.86609 1.29186 1.05180 1.03417 0.42337 0.25124 0.37046 1.15912 0.83102 0.81693 0.74124 0.95671 0.99849 1.14619 0.02928 0.12501 0.38973 1.15921 0.83090 0.82818 0.74500 0.98310 0.99529 1.11377 0.14842 0.12079 0.40471 1.15962 0.83038 0.87174 0.75217 0.90924 1.10063 0.95543 -0.12061 0.25690 0.31141 1.15937 0.83100 0.83035 0.71889 0.89646 0.92454 1.19406 0.05826 0.08037 0.40038 1.17430 0.81421 0.73355 0.66414 0.99515 0.74347 0.90366 0.20019 0.06061 0.12058 1.17429 0.81392 0.76027 0.32224 0.90490 0.86762 0.83667 -0.09779 -0.01971 0.18715 1.17432 0.81425 0.77797 0.21809 0.90492 0.81262 0.84545 -0.02862 0.18770 0.18531 1.17427 0.81393 0.75899 0.32079 0.80376 0.94483 0.86251 -0.08783 -0.06047 0.18731 1.17431 0.81417 0.72792 0.61919 0.88871 0.89365 0.87432 0.15116 0.15974 0.08731 1.17435 0.81420 0.73160 0.63230 0.84507 0.90617 0.87215 0.06513 0.16341 0.14883 1.17450 0.81385 0.78702 0.21748 0.89916 0.83141 0.76973 0.14286 0.09870 0.16442 1.17431 0.81411 0.74576 0.54406 0.89747 0.93269 0.80868 0.03272 0.15919 0.25114 1.17427 0.81384 0.74626 0.47697 0.89978 0.90485 0.82957 -0.01235 -0.16892 0.21699 1.17436 0.81404 0.75192 0.56071 0.91239 0.93622 0.77406 0.01825 0.18390 0.22053 1.17439 0.81386 0.76362 0.39897 0.91021 0.87410 0.79038 -0.09686 0.06831 0.20114 1.17441 0.81414 0.75439 0.53919 0.93785 0.89493 0.76862 0.13690 -0.01586 0.22472 1.17439 0.81415 0.75262 0.54015 0.91681 0.91120 0.77989 0.03295 0.06424 0.23895 1.17439 0.81400 0.75504 0.56339 0.91879 0.93631 0.75280 0.01587 0.17245 0.21613 1.17437 0.81402 0.75290 0.54917 0.90659 0.93239 0.77991 0.04778 0.17239 0.23575 1.17430 0.81435 0.73452 0.68422 0.94168 0.79824 0.93340 0.22358 0.09231 0.22095 1.17430 0.81432 0.73332 0.69698 0.80270 0.95287 0.91827 0.09759 0.23670 0.20410 1.17439 0.81416 0.75208 0.54045 0.93062 0.90547 0.77605 0.07525 0.05549 0.23056 1.17444 0.81412 0.75859 0.52718 0.94215 0.90179 0.75250 0.13662 -0.01899 0.22145 0.50215 0.21837 0.51427 0.26321 0.51302 0.27920 0.51292 0.26693 0.51253 0.29105 0.51500 0.26064 0.51436 0.23944 0.50684 0.19077 0.51525 0.25629 0.51465 0.25351 0.51048 0.22170 0.51292 0.23292 0.51326 0.25983 0.51538 0.26677 0.50849 0.30145 0.51182 0.22076 0.51338 0.27268 0.50973 0.30371 0.51543 0.25238 0.51563 0.25437 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.252462 -0.193725 -0.329370 -0.026911 -0.093676 -0.409855 0.250431 0.107991 0.281901 -0.390487 -0.353225 0.100861 -0.360117 0.118738 -0.346376 0.101866 -0.229290 -0.225349 -0.319162 -0.365251 -0.617545 -0.631151 -0.254508 -0.209848 0.279473 0.222527 0.207782 0.220151 0.196421 0.224366 0.246205 0.302384 0.228452 0.231842 0.267814 0.254155 0.226913 0.217852 0.190061 0.267424 0.213937 0.186564 0.232193 0.230004 0.00000 -5.52675953e-01 -1.56903943e+00 -3.55885209e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4048 -3.9881 -0.0905 4.2292 -118.9379 -139.8738 -145.9169 3.5069 1.4406 -0.8937 15.9716 -4.9643 -11.0074 3.5069 1.4406 -0.8937 0.4429 -36.7211 -11.5337 -4.0666 33.8174 -7.4013 -5.5301 1.7541 -2.3102 -5.6368 -4825.3507 -5543.5422 -399.9762 -32.1946 -39.4879 -69.7750 30.3623 -1.3432 25.4023 -1672.8035 -1085.0383 -1026.2939 83.2038 0.3759 -20.9983 0 -1028.9258755 8.268E-9 7.187E-6 11.8745264,-3.6908049,-8.1837215,2.6072972,1.071071,-0.6644508 C01 [X(C19H20N4O1)] -0.552676 -1.5690394 -0.0355885 @ -0.000008296 0.000002980 -0.000000550 0.000008845 -0.000009742 -0.000000551 0.000009654 0.000015314 0.000001839 0.000007474 0.000001078 -0.000000109 0.000004594 0.000014191 -0.000021748 0.000010025 0.000001119 0.000003873 -0.000010246 -0.000000353 0.000001557 -0.000021711 -0.000005627 0.000001592 -0.000020512 0.000005277 -0.000000117 0.000006701 -0.000006060 -0.000002224 -0.000018553 0.000003397 0.000011977 0.000008403 -0.000012599 0.000009309 0.000003355 0.000006109 0.000002800 -0.000011040 0.000007142 0.000001052 0.000004590 -0.000016699 -0.000003559 0.000004119 0.000005302 0.000002715 0.000000487 -0.000005312 -0.000001199 -0.000001573 0.000002225 0.000003568 0.000004519 -0.000001395 -0.000000042 -0.000003321 -0.000011722 -0.000002199 0.000004203 -0.000010136 0.000007854 -0.000008475 -0.000010410 0.000025064 0.000002757 0.000002558 0.000002787 0.000000286 0.000005125 0.000003482 0.000003315 0.000000528 -0.000008895 0.000002470 -0.000000120 0.000002673 -0.000001833 0.000010800 -0.000002267 -0.000009999 -0.000003410 0.000001925 0.000005170 0.000002086 -0.000003496 0.000001062 0.000011576 -0.000001019 0.000001178 -0.000003952 -0.000000772 0.000003308 0.000003582 0.000004189 0.000000200 -0.000000057 0.000000372 -0.000000088 -0.000001579 0.000001191 -0.000001712 -0.000000259 0.000003374 0.000003910 0.000004753 0.000001240 0.000004064 -0.000010354 -0.000008187 0.000003786 -0.000003963 -0.000003307 0.000000249 -0.000000786 -0.000013593 0.000006516 0.000003020 -0.000000920 0.000005753 -0.000000791 -0.000007770 -0.000004072 0.000005507 -0.000016151 -0.000001240 0.000000309 0.000003475 0.000001680 0.000001349 0.000000766 300.2294999999998 AuxInfo=1/0/N:21,22,23,24,17,18,10,19,20,13,15,11,6,14,16,7,9,12,8,4,5,2,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,24.1/rA:44O1NNN2NCC3C3C3CCC3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s2;s2s3s4;s3s7;s6;s5s10;s1s3;s7;s12;s9;s4s14;s13;s15s17;s14;s16;s5;s5;s19;s20s23;s6;s6;s10;s10;s11;s11;s13;s15;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000208642 EM64L-G09RevD.01 9-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C19H20N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.2294999999998 0 1 AuxInfo=1/0/N:21,22,23,24,17,18,10,19,20,13,15,11,6,14,16,7,9,12,8,4,5,2,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,24.1/rA:44O1NNN2NCC3C3C3CCC3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s2;s2s3s4;s3s7;s6;s5s10;s1s3;s7;s12;s9;s4s14;s13;s15s17;s14;s16;s5;s5;s19;s20s23;s6;s6;s10;s10;s11;s11;s13;s15;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31756.inp" -scrdir="/scratch/" chk=000208642-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000208642 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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000097 0.000035 0.086846 0.026028 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.038859e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2000.6838868203 280 656 280 85 85 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 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2294999999998 AuxInfo=1/0/N:21,22,23,24,17,18,10,19,20,13,15,11,6,14,16,7,9,12,8,4,5,2,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,24.1/rA:44O1NNN2NCC3C3C3CCC3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s2;s2s3s4;s3s7;s6;s5s10;s1s3;s7;s12;s9;s4s14;s13;s15s17;s14;s16;s5;s5;s19;s20s23;s6;s6;s10;s10;s11;s11;s13;s15;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.604143 0.000000 2.343976 2.266202 0.000000 4.226794 2.431741 2.445854 0.000000 7.687014 4.001306 5.592299 3.873778 0.000000 6.039761 1.475003 3.696221 3.039253 3.084460 0.000000 4.313269 1.411902 2.277226 3.571874 5.229785 2.570379 0.000000 3.643227 1.395983 1.421371 1.322670 4.281215 2.546868 2.288155 0.000000 2.961416 2.300258 1.419221 3.594838 6.091147 3.730533 1.427406 2.316530 0.000000 6.869332 2.520083 4.592175 3.956594 2.503531 1.547014 3.317544 3.536515 4.512218 0.000000 6.937170 3.220065 4.828739 3.727951 1.482475 2.557839 4.211650 3.707178 5.098610 1.546334 0.000000 1.266695 3.633189 1.430636 2.962562 6.507891 4.995706 3.680364 2.495188 2.568597 5.870291 5.868928 0.000000 5.419537 2.562728 3.618751 4.914894 5.942784 3.196768 1.406910 3.668938 2.466865 3.641060 4.829241 4.968532 0.000000 2.451922 4.132823 2.416398 2.500149 6.182912 5.247570 4.622995 2.756279 3.795917 6.126209 5.846433 1.473348 6.006170 0.000000 3.067904 3.638835 2.577852 4.941043 7.414749 5.001996 2.476649 3.699554 1.404890 5.673486 6.323229 3.249916 2.895541 4.677299 0.000000 3.729946 3.650286 2.765801 1.403784 4.980831 4.432131 4.550469 2.306184 4.155712 5.301002 4.899606 2.536863 5.951203 1.442775 5.324682 0.000000 5.455877 3.779524 4.182071 5.955262 7.282981 4.593826 2.410276 4.644049 2.791052 4.987152 6.093214 5.331450 1.415793 6.584210 2.471978 6.806568 0.000000 4.471582 4.191082 3.786676 5.967127 7.917399 5.326116 2.802160 4.657225 2.404544 5.844102 6.730171 4.638327 2.473287 6.034030 1.416344 6.548593 1.418964 0.000000 2.931973 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0.000000 6.226069 7.013228 6.110412 4.595336 7.030846 7.510686 7.994624 5.730504 7.528226 8.237553 7.455829 5.397542 9.392354 3.924434 8.564446 3.445631 10.237020 9.876013 3.434793 2.165088 8.270978 5.951196 2.185973 1.095856 6.775479 8.321395 9.005868 8.873028 8.237061 6.668012 9.916010 8.467576 11.314756 10.734847 4.357682 2.518574 8.204626 9.065994 8.748398 5.018935 5.898683 6.346275 2.515453 0.000000 C19H20N4O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2294999999998 AuxInfo=1/0/N:21,22,23,24,17,18,10,19,20,13,15,11,6,14,16,7,9,12,8,4,5,2,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,24.1/rA:44O1NNN2NCC3C3C3CCC3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s2;s2s3s4;s3s7;s6;s5s10;s1s3;s7;s12;s9;s4s14;s13;s15s17;s14;s16;s5;s5;s19;s20s23;s6;s6;s10;s10;s11;s11;s13;s15;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2467000 0.2337995 0.1249496 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= 17020 NPrTT= 87300 LenC2= 14802 LenP2D= 46417. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 5.64D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 272 272 272 272 272 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1028.46874491167 -1028.11868573642 0.350059175251 -1028.77964257703 -0.660956840612 -1028.86302600766 -0.083383430627 -1028.90108246987 -0.038056462215 -1028.92331346877 -0.022230998901 -1028.92548188289 -0.002168414121 -1028.92565684529 -0.000174962393 -1028.92570598616 -0.000049140875 -1028.92585790556 -0.000151919397 -1028.92586649042 -0.000008584860 -1028.92586005534 0.000006435079 -1028.92586745536 -0.000007400020 -1028.92586775992 -0.000000304555 -1028.92586776486 -0.000000004944 -1028.92586776509 -0.000000000234 -1028.92586776517 -0.000000000077 -1028.92586776516 0.000000000012 -1028.92586777 18 1.023852118343e+03 -6.394488664969e+03 2.341026792041e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 257662 IEndB= 257662 NGot= 402653184 MDV= 402490843 LenX= 402490843 LenY= 402412002 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 402652460 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.66D-14 1.00D-09 XBig12= 8.59D+02 1.92D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.66D-14 1.00D-09 XBig12= 2.15D+02 2.19D+00. 132 vectors produced by pass 2 Test12= 1.66D-14 1.00D-09 XBig12= 7.58D-01 7.64D-02. 132 vectors produced by pass 3 Test12= 1.66D-14 1.00D-09 XBig12= 4.28D-04 2.44D-03. 91 vectors produced by pass 4 Test12= 1.66D-14 1.00D-09 XBig12= 1.06D-07 1.84D-05. 15 vectors produced by pass 5 Test12= 1.66D-14 1.00D-09 XBig12= 8.35D-12 2.33D-07. 2 vectors produced by pass 6 Test12= 1.66D-14 1.00D-09 XBig12= 2.97D-15 3.52D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 636 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 253.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 284.285 -45.349 352.835 23.504 14.774 123.566 554.593 -69.304 679.307 82.826 53.835 215.808 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8850S Thu Nov 9 22:40:32 2017 -18.74381 -14.07689 -14.06725 -13.99997 -13.98785 -10.02094 -10.01490 -9.96407 -9.96206 -9.95331 -9.94343 -9.92318 -9.92180 -9.92043 -9.91888 -9.91772 -9.91496 -9.91371 -9.91120 -9.91097 -9.90847 -9.90719 -9.90591 -9.90317 -0.98469 -0.94500 -0.87471 -0.85652 -0.83300 -0.78575 -0.77349 -0.72746 -0.70631 -0.69454 -0.68517 -0.67360 -0.64924 -0.63395 -0.61473 -0.58955 -0.58522 -0.55667 -0.55174 -0.53990 -0.51467 -0.51332 -0.50178 -0.48117 -0.46115 -0.44934 -0.44368 -0.42570 -0.42509 -0.41945 -0.41248 -0.41112 -0.40583 -0.39864 -0.39355 -0.38685 -0.38280 -0.36922 -0.36365 -0.35874 -0.34698 -0.34479 -0.34038 -0.33508 -0.32731 -0.32577 -0.32282 -0.32137 -0.31857 -0.31664 -0.30626 -0.29815 -0.27909 -0.27703 -0.23292 -0.23186 -0.23017 -0.22363 -0.21719 -0.18240 -0.15923 -0.08095 -0.06070 -0.03631 -0.03233 -0.00928 0.03147 0.07014 0.07230 0.08597 0.08761 0.08936 0.09646 0.10104 0.10614 0.11104 0.11462 0.11754 0.12032 0.12492 0.12703 0.13179 0.13589 0.14301 0.14466 0.14930 0.15212 0.16262 0.16408 0.16953 0.17287 0.17885 0.18320 0.18560 0.18943 0.19844 0.20100 0.20197 0.20960 0.21680 0.22077 0.22812 0.23253 0.23866 0.24493 0.24745 0.25499 0.26056 0.26492 0.26903 0.27143 0.27294 0.28722 0.29011 0.29406 0.29624 0.30624 0.31726 0.32003 0.32143 0.32888 0.33139 0.33462 0.33714 0.34190 0.35004 0.35183 0.35461 0.35947 0.36160 0.36625 0.37193 0.37265 0.37634 0.37890 0.38362 0.38935 0.39555 0.39878 0.40023 0.40565 0.41575 0.41884 0.42233 0.42778 0.43275 0.43583 0.44960 0.45382 0.45980 0.46611 0.47971 0.48510 0.49936 0.51275 0.51853 0.52575 0.53916 0.55138 0.56224 0.57450 0.58258 0.59075 0.59973 0.60755 0.62099 0.62231 0.63333 0.64493 0.66260 0.66622 0.68708 0.68899 0.69213 0.70126 0.70325 0.73333 0.75909 0.77695 0.80364 0.81280 0.82900 0.83837 0.85112 0.86321 0.87134 0.89683 0.91964 0.92785 0.92987 0.93474 0.94983 0.95186 0.95908 0.96457 0.96989 0.98415 0.98707 1.01119 1.01407 1.02553 1.03668 1.06155 1.06795 1.09016 1.10183 1.10537 1.12987 1.13672 1.14437 1.15632 1.16020 1.17919 1.18620 1.19363 1.20192 1.22482 1.23658 1.25267 1.27403 1.28920 1.29800 1.32965 1.37703 1.40249 1.46094 1.46946 1.47863 1.48600 1.52855 1.58322 1.71335 22.26583 22.37216 22.44960 22.49485 22.50351 22.53251 22.55049 22.57481 22.57741 22.59947 22.61172 22.62324 22.65841 22.66634 22.67437 22.67941 22.69927 22.76621 22.77678 31.48494 31.52045 31.55318 31.58094 41.56526 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.252459 -0.193674 -0.329318 -0.027137 -0.093764 -0.409909 0.250269 0.108288 0.281632 -0.390583 -0.353250 0.100913 -0.360067 0.118746 -0.346397 0.102020 -0.229257 -0.225293 -0.319178 -0.365279 -0.617303 -0.631055 -0.254503 -0.209855 0.279478 0.222562 0.207805 0.220178 0.196385 0.224387 0.246214 0.302401 0.228449 0.231835 0.267782 0.254147 0.226856 0.217804 0.190043 0.267416 0.213896 0.186569 0.232191 0.230013 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O N N N N C C C C C C C C C C C C C C C C C C C -0.252459 -0.193674 -0.329318 -0.027137 -0.093764 0.092130 0.250269 0.108288 0.281632 0.037399 0.067522 0.100913 -0.113853 0.118746 -0.043996 0.102020 -0.000808 0.006543 -0.051396 -0.111132 0.017400 0.036826 -0.022312 0.020158 0.00000 -1.66047940e+00 -9.35276127e-02 -4.56733038e-02 2.84284676e+02 -4.53488852e+01 3.52834964e+02 2.35040679e+01 1.47736960e+01 1.23565772e+02 -5.3654 -1.8272 -0.0007 -0.0004 0.0001 4.6757 24.4883 39.6472 46.6256 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.3813 39.6190 46.5792 58.4809 71.8231 91.4608 102.7518 138.2260 151.7630 159.4706 177.7623 212.6868 229.7777 255.1904 265.4031 286.6610 300.3776 315.1865 337.2047 346.9603 368.7846 391.3899 407.1461 430.0884 440.9897 455.6263 488.4775 507.4153 536.2408 544.6495 555.8620 573.1420 588.4912 646.5454 673.6286 678.3770 696.4299 699.3740 740.2762 754.4398 757.8492 767.2290 776.2705 793.0323 843.6556 862.9363 864.8405 874.0753 889.3681 897.2290 943.7001 946.0217 976.1179 983.9437 997.2506 997.7113 1015.5639 1021.1295 1033.7023 1038.0179 1046.1288 1076.9942 1083.2983 1092.3666 1100.3635 1117.2523 1134.1158 1153.5279 1160.6687 1164.4795 1178.2126 1191.7452 1212.8843 1241.1468 1254.2202 1270.8984 1276.4901 1295.4292 1299.9569 1311.2670 1334.4643 1341.6357 1353.7763 1367.1777 1372.7307 1384.5814 1414.0338 1419.2088 1439.5599 1452.2126 1454.9983 1458.0551 1464.7579 1465.5564 1470.0820 1472.4467 1476.3070 1480.0612 1482.9795 1484.0062 1552.1558 1575.7759 1609.4095 1614.1369 1620.2480 1637.5242 2847.8479 2858.7896 2875.8236 2989.3209 3005.1917 3018.0239 3020.0231 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