Gaussian 09 GINC-KIMIK2063 CBGUSER 000216532 EM64L-G09RevD.01 22-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 320.22089999999974 0 1 AuxInfo=1/0/N:17,20,9,10,11,12,16,23,13,25,24,14,22,19,18,21,15,6,7,8,5,3,4,2,1/E:(3,4)(5,6)/CRV:1.3,2.3,7.3,8.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.2,21.2/rA:43OONNN2N2NN2CCCCCC3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s3;s4s9;s4s10;s3;s13;s4s5s6;s14;s14;s1s16;s2s18;s17s19;s5s8;s7s21;s6s22;s1s2;s7s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s20;s23;s24;s24;s7;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32321.inp" -scrdir="/scratch/" chk=000216532.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 000216532 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 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 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 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 16 16 17 17 18 19 20 21 22 23 24 24 25 18 24 19 24 9 10 13 11 12 15 15 21 15 23 22 25 42 21 25 11 26 27 12 28 29 30 31 32 33 14 34 35 16 17 18 36 20 37 19 20 38 22 23 39 40 41 43 1.3896 1.4654 1.3907 1.465 1.5008 1.5019 1.5014 1.4928 1.4934 1.4064 1.3763 1.3613 1.4111 1.3382 1.4053 1.4062 1.0008 1.4078 1.3505 1.5416 1.1132 1.1109 1.5416 1.1119 1.1116 1.1132 1.1151 1.1145 1.1152 1.511 1.1173 1.1129 1.4209 1.3957 1.3743 1.0894 1.415 1.0892 1.4274 1.3756 1.0856 1.4567 1.4078 1.0958 1.0977 1.0978 1.0851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A83 18 19 9 9 10 11 11 12 15 15 22 22 25 21 3 3 3 11 11 26 3 3 3 12 12 28 4 4 4 9 9 30 4 4 4 10 10 32 3 3 3 14 14 34 13 13 16 4 4 5 14 14 18 14 14 20 1 1 16 2 2 18 17 17 19 5 5 8 7 7 21 6 6 22 1 1 1 2 2 40 7 7 8 1 2 3 3 3 4 4 4 5 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 24 24 10 13 13 12 15 15 21 23 25 42 42 25 11 26 27 26 27 27 12 28 29 28 29 29 9 30 31 30 31 31 10 32 33 32 33 33 14 34 35 34 35 35 16 17 17 5 6 6 18 36 36 20 37 37 16 19 19 18 20 20 19 38 38 8 22 22 21 23 23 22 39 39 2 40 41 40 41 41 8 43 43 106.0637 105.9571 110.6225 110.9081 110.0316 110.9194 118.3131 117.9313 115.3814 119.0085 106.3728 125.2832 128.339 105.8919 109.4444 107.9087 113.2261 109.1996 110.0219 106.9271 109.2876 113.4191 108.1913 109.7304 109.0743 107.0309 111.5605 110.6881 106.7252 110.4108 110.3139 106.9783 111.6174 106.7032 110.535 110.4629 110.2291 107.1416 110.6649 107.7588 112.8957 108.136 110.8818 106.2468 118.7795 119.7631 121.4381 118.0486 116.6637 125.0336 116.1477 120.8626 122.9833 122.0947 120.0414 117.8638 127.9258 109.8385 122.2357 109.9517 128.0868 121.9614 116.1218 121.5427 122.3356 128.9713 122.1253 108.9005 105.9069 135.7007 118.3846 119.9815 117.5719 122.4453 108.1886 107.8561 107.8627 107.8861 107.8949 116.8809 112.9269 122.5432 124.5298 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D119 D120 24 24 18 18 18 24 24 19 19 19 10 10 10 13 13 13 9 9 9 13 13 13 9 9 9 10 10 10 12 12 12 15 15 15 11 11 11 15 15 15 11 11 12 12 21 21 15 15 23 23 15 15 25 25 42 42 22 22 42 42 25 25 21 21 3 3 3 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 3 3 34 34 35 35 13 13 17 17 13 13 16 16 14 14 36 36 14 14 37 37 1 1 16 16 2 2 18 18 5 5 8 8 7 7 21 21 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 18 18 24 24 24 19 19 24 24 24 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 21 21 15 15 23 23 22 22 22 22 25 25 25 25 21 21 25 25 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 16 19 2 40 41 18 20 1 40 41 11 26 27 11 26 27 12 28 29 12 28 29 14 34 35 14 34 35 9 30 31 9 30 31 10 32 33 10 32 33 5 6 5 6 4 6 8 22 4 5 22 39 21 23 21 23 8 43 8 43 5 22 7 43 4 30 31 4 30 31 4 30 31 4 32 33 4 32 33 4 32 33 16 17 16 17 16 17 18 36 18 36 20 37 20 37 1 19 1 19 19 38 19 38 2 20 2 20 17 38 17 38 7 23 7 23 6 39 6 39 -179.8152 0.1523 -0.2028 -116.6571 116.2654 -0.0843 -179.9723 0.1766 116.6114 -116.2707 -59.1083 -177.8325 64.0263 178.5103 59.7861 -58.3551 59.1166 -63.6595 177.7656 -177.9912 59.2328 -59.3422 -66.4646 175.4933 58.4825 170.8111 52.769 -64.2418 -55.2345 -178.6047 65.3298 85.62 -37.7502 -153.8158 55.3682 -65.3976 178.4347 -85.6518 153.5823 37.4147 -157.7036 27.7937 -19.5726 165.9248 -170.5405 3.4579 179.1704 -1.5188 170.8684 -3.2049 0.8116 -179.5893 0.09 -178.828 -179.1559 1.9261 0.1074 -179.9335 179.3226 -0.7182 179.6931 0.3101 -0.2618 179.78 56.9602 -179.5122 -61.479 174.8804 -61.592 56.4412 -68.0527 55.4749 173.5082 -57.0813 61.4639 179.6782 67.8688 -173.586 -55.3716 -175.1791 -56.6339 61.5805 -48.076 133.5011 69.7356 -108.6873 -174.157 7.4201 -178.2764 2.6176 0.1189 -178.9871 178.1011 -1.8083 -0.2787 179.8119 -179.9339 0.1022 -0.8488 179.1874 0.1986 -179.8292 -179.8901 0.0821 -0.0442 179.8519 179.9255 -0.1784 179.8995 -0.0724 0.0236 -179.9483 -179.6829 -0.5418 -0.2493 178.8917 179.721 0.1421 0.9038 -178.6751 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 258 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 43 43 43 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= 17391 NPrTT= 89832 LenC2= 13712 LenP2D= 43023. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 5.00D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00043 0.00127 0.00266 0.00475 0.00591 0.00722 0.00938 0.01133 0.01480 0.01588 0.01597 0.01616 0.01706 0.01815 0.01862 0.01902 0.01953 0.02025 0.02027 0.02043 0.02086 0.02141 0.02157 0.02196 0.02242 0.02605 0.03085 0.03670 0.04294 0.04391 0.04610 0.04783 0.05320 0.05336 0.05517 0.06035 0.06086 0.06392 0.07542 0.07745 0.08390 0.08725 0.08875 0.08900 0.08934 0.09714 0.09841 0.09908 0.11537 0.11786 0.12463 0.13255 0.14753 0.15435 0.15588 0.15972 0.16002 0.16012 0.16028 0.16236 0.17884 0.21215 0.22216 0.22449 0.22590 0.23261 0.23500 0.24052 0.24221 0.24631 0.24813 0.24881 0.24915 0.25278 0.25427 0.26392 0.27171 0.27883 0.28876 0.30627 0.31033 0.31241 0.31856 0.31973 0.32088 0.32129 0.32287 0.32301 0.32381 0.32415 0.32451 0.32532 0.32890 0.33421 0.33760 0.33777 0.33948 0.34171 0.34445 0.34931 0.34953 0.35360 0.35399 0.35492 0.38398 0.40237 0.40517 0.41877 0.42412 0.43150 0.43436 0.44089 0.44600 0.45167 0.45674 0.46740 0.47847 0.48235 0.48606 0.50569 0.50984 0.53227 0.57663 RFO step: Lambda=-3.58156585D-07. 1 2 3 0.00219325 0.00000409 0.00000000 0.00000375 0.00000250 0.00000250 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 A83 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 D119 D120 2.68556 2.80812 2.68343 2.80997 2.80656 2.80551 2.80061 2.78518 2.78524 2.61148 2.60495 2.55949 2.63827 2.56075 2.65255 2.64126 1.92475 2.67054 2.54016 2.91145 2.08729 2.11660 2.91223 2.11618 2.09051 2.07865 2.09678 2.09676 2.07932 2.88378 2.09573 2.11648 2.69697 2.67522 2.63322 2.06556 2.69105 2.07130 2.66996 2.63652 2.06528 2.72280 2.66077 2.07210 2.08056 2.09149 2.05717 1.83422 1.83107 1.93578 1.96808 1.96580 2.00142 2.15102 2.13061 2.00224 2.06233 1.85953 2.21752 2.20613 1.82211 1.92850 1.89765 1.93991 1.90788 1.90509 1.88405 1.92730 1.94916 1.89796 1.89926 1.90511 1.88415 1.92082 1.89304 1.90563 1.94161 1.90017 1.90222 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2.56075 2.65257 2.64123 1.92470 2.67068 2.54019 2.91177 2.08734 2.11649 2.91248 2.11610 2.09054 2.07861 2.09674 2.09669 2.07931 2.88373 2.09578 2.11641 2.69691 2.67543 2.63328 2.06554 2.69094 2.07132 2.66972 2.63665 2.06525 2.72279 2.66067 2.07211 2.08040 2.09159 2.05718 1.83373 1.83061 1.93600 1.96819 1.96604 2.00156 2.15107 2.13043 2.00216 2.06222 1.85954 2.21774 2.20591 1.82205 1.92818 1.89758 1.94024 1.90798 1.90504 1.88406 1.92699 1.94945 1.89782 1.89929 1.90517 1.88423 1.92091 1.89293 1.90556 1.94160 1.89993 1.90256 1.91966 1.90441 1.89090 1.90088 1.94311 1.90450 1.97127 1.86329 1.95780 1.90768 1.90174 1.85783 2.08309 2.10196 2.09747 2.04984 2.03455 2.19880 2.04634 2.09523 2.14146 2.12914 2.08080 2.07325 2.22662 1.92234 2.13375 1.92815 2.23184 2.12244 2.03718 2.12561 2.12037 2.21330 2.14676 1.92313 1.83548 2.38398 2.06371 2.09270 2.03500 2.15549 1.87786 1.90328 1.90296 1.90215 1.90249 1.97280 1.98458 2.12945 2.16915 -3.03199 0.14261 -0.22949 -2.29020 1.83145 -0.14534 3.03806 0.23017 2.29162 -1.83107 -1.02289 -3.11665 1.09489 3.03654 0.94279 -1.12886 1.02525 -1.09063 3.11498 -3.03301 1.13430 -0.94327 -1.19695 2.98912 0.96049 2.87844 0.78133 -1.24730 -0.93699 -3.06469 1.14744 2.22127 0.09357 -1.97748 0.93927 -1.14486 3.06677 -2.21878 1.98028 -0.09128 3.13941 -0.00120 0.01569 -3.12491 -3.13712 0.00338 -3.14005 0.00045 3.13676 -0.00375 0.00012 -3.14147 0.00131 -3.13633 -3.13984 0.00570 -0.00072 -3.14128 3.14044 -0.00012 -3.14149 0.00108 -0.00023 3.14030 0.95345 3.05199 -1.13441 3.04094 -1.14371 0.95308 -1.18507 0.91347 3.01026 -0.95834 1.12794 -3.05448 1.18707 -3.00983 -0.90906 -3.04364 -0.95736 1.14340 -0.72661 2.45418 1.34487 -1.75752 -2.91469 0.26610 -3.09280 0.06757 0.00970 -3.11312 3.09259 -0.04901 -0.00948 3.13211 -3.10725 -0.00230 0.01503 3.11998 0.00135 3.13456 -3.14024 -0.00703 0.00192 3.10476 -3.10874 -0.00590 3.10185 -0.03139 0.00625 -3.12699 3.14101 -0.00367 -0.00152 3.13699 3.14054 -0.00105 0.00328 -3.13831 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000152 0.000026 0.009249 0.002194 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.333425e-07 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 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 16 16 17 17 18 19 20 21 22 23 24 24 25 18 24 19 24 9 10 13 11 12 15 15 21 15 23 22 25 42 21 25 11 26 27 12 28 29 30 31 32 33 14 34 35 16 17 18 36 20 37 19 20 38 22 23 39 40 41 43 1.4211 1.486 1.42 1.487 1.4852 1.4846 1.482 1.4739 1.4739 1.3819 1.3785 1.3544 1.3961 1.3551 1.4037 1.3977 1.0185 1.4132 1.3442 1.5407 1.1045 1.1201 1.5411 1.1198 1.1062 1.1 1.1096 1.1096 1.1003 1.526 1.109 1.12 1.4272 1.4157 1.3934 1.093 1.424 1.0961 1.4129 1.3952 1.0929 1.4408 1.408 1.0965 1.101 1.1068 1.0886 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 A83 18 19 9 9 10 11 11 12 15 15 22 22 25 21 3 3 3 11 11 26 3 3 3 12 12 28 4 4 4 9 9 30 4 4 4 10 10 32 3 3 3 14 14 34 13 13 16 4 4 5 14 14 18 14 14 20 1 1 16 2 2 18 17 17 19 5 5 8 7 7 21 6 6 22 1 1 1 2 2 40 7 7 8 1 2 3 3 3 4 4 4 5 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 24 24 10 13 13 12 15 15 21 23 25 42 42 25 11 26 27 26 27 27 12 28 29 28 29 29 9 30 31 30 31 31 10 32 33 32 33 33 14 34 35 34 35 35 16 17 17 5 6 6 18 36 36 20 37 37 16 19 19 18 20 20 19 38 38 8 22 22 21 23 23 22 39 39 2 40 41 40 41 41 8 43 43 105.0929 104.9127 110.9121 112.7628 112.6323 114.6731 123.2445 122.0748 114.7201 118.1631 106.5434 127.0548 126.4017 104.399 110.4949 108.7276 111.1486 109.3132 109.1537 107.9481 110.4264 111.6787 108.7451 108.8195 109.1549 107.9538 110.0548 108.463 109.1847 111.2459 108.8717 108.9891 109.9909 109.116 108.3478 108.9149 111.3335 109.1044 112.959 106.761 112.1616 109.2994 108.9527 106.4535 119.3494 120.4382 120.1736 117.4568 116.5644 125.9788 117.256 120.0389 122.6958 121.9876 119.2314 118.781 127.5758 110.1506 122.2476 110.4839 127.8735 121.6009 116.7313 121.7753 121.4917 126.8157 122.9969 110.1874 105.1645 136.5936 118.2415 119.8991 116.6049 123.496 107.6205 109.0513 109.0222 108.9866 108.9943 113.0244 113.7057 122.0082 124.2861 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D118 D119 24 24 18 18 18 24 24 19 19 19 10 10 10 13 13 13 9 9 9 13 13 13 9 9 9 10 10 10 12 12 12 15 15 15 11 11 11 15 15 15 11 11 12 12 21 21 15 15 23 23 15 15 25 25 42 42 22 22 42 42 25 25 21 21 3 3 3 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 3 3 34 34 35 35 13 13 17 17 13 13 16 16 14 14 36 36 14 14 37 37 1 1 16 16 2 2 18 18 5 5 8 8 7 7 21 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 18 18 24 24 24 19 19 24 24 24 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 21 21 15 15 23 23 22 22 22 22 25 25 25 25 21 21 25 25 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 16 19 2 40 41 18 20 1 40 41 11 26 27 11 26 27 12 28 29 12 28 29 14 34 35 14 34 35 9 30 31 9 30 31 10 32 33 10 32 33 5 6 5 6 4 6 8 22 4 5 22 39 21 23 21 23 8 43 8 43 5 22 7 43 4 30 31 4 30 31 4 30 31 4 32 33 4 32 33 4 32 33 16 17 16 17 16 17 18 36 18 36 20 37 20 37 1 19 1 19 19 38 19 38 2 20 2 20 17 38 17 38 7 23 7 23 6 39 6 -173.897 7.9426 -12.7882 -130.8761 105.2929 -8.1063 174.2392 12.8302 130.9598 -105.2689 -58.5816 -178.5511 62.7617 174.0399 54.0704 -64.6168 58.7051 -62.5251 178.4498 -173.845 64.9248 -54.1004 -68.5817 171.2561 55.0199 164.9543 44.792 -71.4441 -53.7037 -175.6132 65.7416 127.2799 5.3704 -113.2749 53.8274 -65.5899 175.7318 -127.1434 113.4393 -5.239 179.8899 -0.0809 0.9447 -179.0261 -179.7821 0.1857 -179.9371 0.0294 179.7479 -0.2201 0.0293 -180.0238 0.0015 -179.7472 -179.9297 0.3216 0.0297 -179.9499 179.9615 -0.018 -179.9832 0.0467 -0.0472 179.9319 54.6396 174.8814 -64.9962 174.2565 -65.5017 54.6207 -67.8785 52.3633 172.4858 -54.9031 64.6368 -175.0149 68.0106 -172.4495 -52.1013 -174.4003 -54.8604 65.4879 -41.6961 140.5654 77.0014 -100.7371 -167.0504 15.2111 -177.2081 3.8691 0.5365 -178.3863 177.1944 -2.817 -0.5254 179.4632 -178.0801 -0.1221 0.8119 178.7698 0.0716 179.602 -179.9171 -0.3867 0.1143 177.9406 -178.1619 -0.3356 177.7735 -1.7582 0.3534 -179.1783 179.9985 -0.1975 -0.0301 179.7739 179.8864 -0.0566 0.1618 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 320.22089999999974 AuxInfo=1/0/N:17,20,9,10,11,12,16,23,13,25,24,14,22,19,18,21,15,6,7,8,5,3,4,2,1/E:(3,4)(5,6)/CRV:1.3,2.3,7.3,8.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.2,21.2/rA:43OONNN2N2NN2CCCCCC3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s3;s4s9;s4s10;s3;s13;s4s5s6;s14;s14;s1s16;s2s18;s17s19;s5s8;s7s21;s6s22;s1s2;s7s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s20;s23;s24;s24;s7;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.373560 0.000000 5.280548 6.325798 0.000000 7.485880 8.683311 2.914608 0.000000 9.633328 10.636615 4.547444 2.385883 0.000000 8.996040 9.756485 4.646544 2.397963 2.472913 0.000000 12.544964 13.170325 7.676414 5.490452 3.585376 3.752691 0.000000 12.058572 12.920507 6.873510 4.868935 2.499051 4.158993 2.298013 0.000000 5.573605 6.369645 1.500832 2.509261 4.298656 3.627396 6.987464 6.630770 0.000000 6.650391 7.776995 1.501868 2.510603 3.527701 4.393625 6.892225 5.737406 2.468988 0.000000 6.316806 7.411320 2.483849 1.492790 3.712504 2.816847 6.419847 6.141649 1.541616 2.908205 0.000000 7.279115 8.644998 2.482248 1.493436 2.788485 3.749944 6.317975 5.169712 2.905510 1.541574 2.459838 0.000000 5.000118 5.646347 1.501447 4.319366 5.623174 5.755025 8.548197 7.738841 2.472891 2.460647 3.828658 3.819293 0.000000 3.711264 4.136769 2.477609 5.249682 6.859508 6.572647 9.655077 9.057183 2.997938 3.798163 4.372684 4.952088 1.510961 0.000000 8.662652 9.636663 3.876098 1.406363 1.376321 1.411113 4.095202 3.675859 3.278769 3.275186 2.489525 2.485123 5.079286 6.110980 0.000000 2.483467 3.611487 2.934561 5.519845 7.443165 7.100406 10.424949 9.792049 3.495990 4.304650 4.535366 5.180066 2.523704 1.420874 6.608060 0.000000 4.127826 3.708463 3.641157 6.238325 7.681336 7.179713 10.132268 9.731395 3.814357 4.897154 5.283588 6.107419 2.514925 1.395733 6.913841 2.456765 0.000000 1.389650 2.307873 4.244835 6.685449 8.685986 8.102837 11.530214 11.042786 4.555299 5.658710 5.544881 6.476845 3.758481 2.372497 7.760776 1.374323 2.754837 0.000000 2.305422 1.390697 5.030767 7.505358 9.363099 8.615165 11.941729 11.613849 5.144014 6.464540 6.306600 7.417753 4.273086 2.762710 8.422540 2.453374 2.368211 1.427410 0.000000 3.608893 2.487275 4.829075 7.344658 8.946472 8.225245 11.317811 11.043004 4.870650 6.184340 6.227125 7.295812 3.833568 2.459434 8.077921 2.888665 1.414965 2.451255 1.375619 0.000000 10.839386 11.703662 5.767238 3.596491 1.361251 2.771802 2.284561 1.407761 5.364538 4.792348 4.795437 4.149264 6.737485 7.962940 2.313742 8.643512 8.652076 9.852358 10.429581 9.914276 0.000000 11.174559 11.869113 6.371382 4.123084 2.466601 2.378111 1.405325 2.330769 5.638113 5.672345 5.015992 5.055622 7.325282 8.388851 2.726074 9.092492 8.931076 10.191246 10.652481 10.100045 1.456746 0.000000 10.268736 10.902589 5.843812 3.618816 2.851182 1.338170 2.605521 3.643229 4.848333 5.460416 4.152062 4.851408 6.843079 7.711417 2.369255 8.342985 8.204995 9.334711 9.756810 9.263025 2.460458 1.407798 0.000000 1.465350 1.465030 6.472238 8.694192 10.812905 9.992822 13.545370 13.202291 6.612061 7.897530 7.435169 8.592563 6.029269 4.593136 9.793179 3.630404 4.587114 2.281513 2.280482 3.631366 11.962192 12.193104 11.218094 0.000000 12.971953 13.701694 7.873625 5.786698 3.534530 4.546224 1.406172 1.350534 7.438770 6.862579 6.928240 6.309551 8.708256 9.957089 4.461985 10.742422 10.516268 11.937416 12.417602 11.786970 2.201575 2.250854 3.651213 14.049235 0.000000 4.752897 5.407620 2.125873 3.460298 5.365572 4.382886 7.869431 7.679772 1.113240 3.420634 2.178222 3.893177 2.693237 2.603148 4.259842 2.942114 3.263445 3.760353 4.258331 4.085381 6.384718 6.522120 5.587623 5.676160 8.422355 0.000000 6.380876 6.855866 2.191284 2.835027 4.049301 3.276714 6.352801 6.152589 1.110934 2.802084 2.187121 3.372416 2.762502 3.422292 3.115990 4.244932 3.922424 5.247293 5.595307 5.058843 4.921967 5.075217 4.318260 7.295556 6.850966 1.787076 0.000000 7.421007 8.288665 2.195343 2.831093 3.130441 4.166606 6.232222 5.078360 2.802709 1.111947 3.371609 2.184091 2.756941 4.202894 3.105229 4.991696 5.068055 6.311217 6.929860 6.436664 4.225615 5.109727 5.043360 8.576392 6.156933 3.816154 2.680514 0.000000 6.725909 7.967529 2.129246 3.459114 4.288988 5.452061 7.719705 6.321027 3.421316 1.111611 3.895323 2.175348 2.677801 4.017939 4.251537 4.418232 5.184612 5.790806 6.670873 6.455130 5.544407 6.568826 6.481268 8.018694 7.531563 4.238818 3.814597 1.787778 0.000000 6.807177 7.713625 3.456368 2.154467 4.028451 2.399604 6.151484 6.276526 2.193795 3.925101 1.113184 3.433389 4.656217 5.039193 2.663959 5.230608 5.751759 6.073604 6.692861 6.579463 4.875009 4.767745 3.665950 7.793656 6.868955 2.534055 2.506109 4.213705 4.958963 0.000000 5.791632 7.176467 2.753180 2.104734 4.485754 3.745411 7.331273 6.953779 2.193981 3.310015 1.115083 2.711256 4.138283 4.484468 3.346691 4.291682 5.533953 5.231435 6.177340 6.340785 5.640005 5.929670 5.077088 6.986556 7.797432 2.499919 3.111914 4.041930 4.097349 1.790956 0.000000 6.838757 8.456860 2.752695 2.104575 3.748396 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2.177704 2.800251 4.268831 3.619045 5.020017 5.210767 6.379008 7.043556 6.579771 5.082016 5.918793 5.701118 8.679319 7.070728 3.758236 2.576442 0.000000 6.731480 7.988627 2.117411 3.419023 4.679535 5.697222 8.187206 6.802554 3.397894 1.106249 3.897681 2.171986 2.664241 3.998905 4.513359 4.404810 5.188881 5.787695 6.664159 6.450412 5.995727 6.995618 6.828920 8.015608 8.020437 4.217881 3.753445 1.800428 0.000000 6.854560 7.964750 3.446082 2.099769 3.952578 2.299405 6.066392 6.182648 2.193592 3.880835 1.099973 3.407379 4.652191 5.123035 2.584299 5.237223 5.989410 6.179960 6.921370 6.865662 4.779164 4.680390 3.584490 8.036244 6.766109 2.561728 2.483330 4.115961 4.923366 0.000000 5.657956 7.191537 2.767164 2.116173 4.325591 3.496677 7.053239 6.723774 2.170412 3.339840 1.109569 2.785590 4.102699 4.450859 3.182884 4.170063 5.599477 5.160711 6.184930 6.405792 5.415877 5.667215 4.811673 6.996457 7.525081 2.459928 3.092579 4.042101 4.142741 1.798709 0.000000 6.739132 8.459597 2.763578 2.115316 3.489433 4.322659 6.928180 5.759646 3.336022 2.171327 2.783346 1.109558 4.098392 5.026534 3.171349 4.887130 6.376887 6.162267 7.306712 7.435426 4.802981 5.688473 5.453536 8.185039 6.894392 4.137112 4.039321 3.089959 2.460830 3.774399 2.628227 0.000000 8.271130 9.754824 3.446221 2.098589 2.277587 3.945329 5.827810 4.358767 3.881919 2.195326 3.406741 1.100329 4.651432 5.916149 2.559229 6.151036 7.126419 7.505497 8.491578 8.362729 3.581212 4.717340 4.829269 9.665383 5.588534 4.922645 4.117957 2.478192 2.562010 4.189977 3.775536 1.800280 0.000000 5.394983 6.156647 2.091472 4.786017 6.540628 6.928499 9.894780 8.787918 3.394924 2.563559 4.577121 3.989791 1.109014 2.162721 6.034191 2.962461 3.141996 4.207838 4.785161 4.394664 7.837380 8.619311 8.175485 6.437442 9.915424 3.702985 3.727863 2.956337 2.276072 5.507105 4.770872 4.172774 4.674800 0.000000 5.915273 6.225362 2.168647 4.591668 6.361484 6.322729 9.368677 8.578421 2.732914 2.859822 4.195814 4.281178 1.119992 2.166418 5.684188 3.455789 2.629247 4.570445 4.808705 4.050299 7.532746 8.095462 7.516731 6.811801 9.558155 2.979480 2.587085 2.738418 3.180513 4.864206 4.713386 4.792003 4.990413 1.785470 0.000000 2.858011 4.513095 2.669512 4.852032 7.073384 6.837656 10.294080 9.522412 3.377059 3.848081 4.046582 4.450287 2.750286 2.189383 6.221197 1.093050 3.452877 2.186762 3.459373 3.980329 8.369806 8.915903 8.188744 4.234471 10.546627 3.068839 4.350593 4.749451 3.909731 4.906312 3.553429 4.030045 5.466010 3.020074 3.809491 0.000000 5.278243 4.683504 4.023420 6.568481 8.541208 8.078047 11.368492 10.804117 4.251677 5.098643 5.774260 6.432379 2.748161 2.172788 7.686394 3.452089 1.096085 3.872964 3.394513 2.175384 9.677587 10.065936 9.289424 5.681389 11.704548 3.844930 4.182335 5.091570 5.334323 6.250176 6.110175 6.768810 7.256775 3.311064 2.362752 4.351103 0.000000 4.498333 2.844321 5.868706 8.383872 10.567278 9.785810 13.328426 12.931905 5.950244 7.175908 7.307326 8.349021 4.757542 3.477880 9.559444 3.980345 2.204860 3.447337 2.175776 1.092898 11.713358 11.977677 11.032998 4.220594 13.789511 5.163647 6.121375 7.384489 7.376803 7.673739 7.368019 8.457526 9.298464 5.263676 4.741245 5.073123 2.527478 0.000000 10.758470 11.836564 6.966127 4.452557 3.941943 2.090324 3.033335 4.550331 5.872823 6.740378 4.749322 5.803332 8.194607 8.937831 3.341408 9.176911 9.704775 10.137424 10.823868 10.648759 3.468634 2.211096 1.096510 11.923102 4.292207 6.415950 5.631325 6.569336 7.748527 3.960190 5.355507 6.361607 5.868681 8.929305 8.144012 8.780269 9.737288 11.344425 0.000000 2.118588 2.118616 7.232910 9.144920 11.485347 10.513818 14.243007 13.942681 7.280471 8.624911 7.894019 9.163327 6.898546 5.465814 10.373527 4.443202 5.450819 3.121335 3.118732 4.443561 12.652621 12.848375 11.798416 1.100987 14.783206 6.343717 8.073488 9.369508 8.781179 8.259638 7.274662 8.707690 10.237260 7.324366 7.592126 4.915769 6.471746 4.902481 12.039684 0.000000 2.122546 2.123041 7.168077 9.433980 11.731785 11.117805 14.771930 14.196185 7.570430 8.454272 8.352276 9.169739 6.599767 5.198959 10.757206 4.218634 5.186607 2.940901 2.937710 4.220542 12.987941 13.372706 12.452624 1.106766 15.158954 6.775817 8.360466 9.215118 8.386238 8.915756 7.768549 8.688449 10.183553 6.762867 7.340309 4.720869 6.197295 4.706364 12.833475 1.841277 0.000000 13.352365 14.569322 8.986858 6.265495 4.519398 4.344652 1.018535 3.266409 8.214809 8.296200 7.119453 7.216872 10.230051 11.254425 4.886264 11.571071 12.111197 12.688353 13.455838 13.214455 3.253970 2.175016 3.044275 14.616851 2.163473 8.988425 7.894454 7.976257 9.116887 6.622066 7.729029 7.825181 6.795452 10.745818 10.127816 11.060160 12.040731 13.939750 3.107510 14.825331 15.446570 0.000000 14.157808 15.522329 9.404873 6.800547 4.520510 5.623503 2.179811 2.154195 9.013331 8.365086 8.018708 7.273610 10.611028 11.845207 5.513709 12.196104 12.815124 13.450112 14.311209 14.047212 3.236625 3.283988 4.664103 15.513574 1.088608 9.964806 8.729479 8.013709 8.937648 7.853075 8.598690 7.866806 6.511531 10.878153 10.541407 11.587070 12.710741 14.833808 5.206321 15.861431 16.218674 2.581213 0.000000 0.7873630 0.0677605 0.0663128 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= 265 266 266 266 266 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 17391 NPrTT= 89832 LenC2= 13403 LenP2D= 42058. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 5.36D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 264 264 264 264 266 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1135.75729311153 -1135.85663977398 -0.099346662455 -1135.97216510502 -0.115525331043 -1135.31347599034 0.658689114684 -1135.97310585325 -0.659629862906 -1136.04689167776 -0.073785824516 -1136.04803162151 -0.001139943744 -1136.04812677331 -0.000095151800 -1136.04813444548 -0.000007672173 -1136.04813979309 -0.000005347611 -1136.04833021812 -0.000190425033 -1136.04833629928 -0.000006081162 -1136.04833508778 0.000001211510 -1136.04833645606 -0.000001368285 -1136.04833649652 -0.000000040460 -1136.04833649766 -0.000000001141 -1136.04833649792 -0.000000000258 -1136.04833649790 0.000000000021 -1136.04833649795 -0.000000000050 -1136.04833650 19 1.131056588743e+03 -6.734355355381e+03 2.424403084199e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267456 IEndB= 267456 NGot= 402653184 MDV= 402484451 LenX= 402484451 LenY= 402402214 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. 5.95273323e-01 8.17930886e-01 -1.44198362e+00 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 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001288141 0.004427569 0.016229636 -0.012157529 0.004287751 -0.010883517 0.006452394 -0.010875584 -0.012230862 -0.000165465 -0.010143738 -0.017995123 0.002122391 -0.001768050 0.000916156 -0.016863574 -0.005283971 0.014032102 -0.013035958 -0.012891326 0.015945655 0.004228100 -0.004836453 0.000750260 -0.008531035 0.003261448 0.009749101 -0.006751729 0.004449420 0.008245413 0.000105293 0.014141720 0.005062222 0.008527188 -0.000959698 0.013175874 0.000273835 -0.001110055 0.012887311 0.008878656 -0.005018613 0.001957527 0.007671117 0.009401913 0.000860613 0.006066706 -0.003409635 0.002675304 -0.001309333 -0.001613673 -0.009054298 -0.003765743 -0.001982901 -0.018247043 0.008598037 -0.001419224 0.015108561 0.001255529 -0.002699473 -0.007154045 0.002558459 0.014462035 -0.013125363 0.001322086 -0.007608140 0.005926054 0.010052327 -0.001714733 -0.005942835 -0.005308709 0.003442433 0.002426885 -0.012018144 0.005423614 0.002543782 0.004219299 -0.002221745 0.001592404 0.003369991 -0.003515302 -0.002151083 0.001156621 0.001458472 -0.003792861 0.000420616 0.002670244 -0.001195720 0.002072734 -0.008945622 0.003195573 0.000473792 -0.004145787 -0.004920707 -0.000348165 -0.001982269 -0.005874576 -0.004774511 0.006834728 -0.006269673 0.004322118 0.003863514 -0.000541072 0.001419462 0.001464693 -0.002581219 0.001451716 0.000046926 0.001376328 0.003682720 -0.002273112 -0.002070257 -0.002574279 0.000623714 -0.004134265 -0.001472294 0.001325786 -0.000623096 -0.006692057 0.003513412 0.002770453 -0.006012840 0.004554376 0.002503711 0.010547702 0.007559668 -0.010819453 0.001820620 -0.000794332 -0.000323857 0.018247043 0.006960702 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1136.05946144021 -1136.05982630502 -0.000364864818 -1136.05982512635 0.000001178670 -1136.06004597391 -0.000220847553 -1136.06004750560 -0.000001531690 -1136.06004751899 -0.000000013391 -1136.06005008122 -0.000002562232 -1136.06005029180 -0.000000210579 -1136.06005029513 -0.000000003329 -1136.06005029570 -0.000000000573 -1136.06005029572 -0.000000000020 -1136.06005029573 -0.000000000014 -1136.06005030 12 1.130857803144e+03 -6.671792264477e+03 2.393243345298e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267456 IEndB= 267456 NGot= 402653184 MDV= 402484451 LenX= 402484451 LenY= 402402214 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. (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 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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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 1.13242 0.85925 0.95422 0.90989 1.01944 1.19254 1.19227 0.22414 0.37838 0.40547 1.13242 0.85925 0.95404 0.90974 1.14960 1.18499 1.07007 0.36746 0.36321 0.27376 1.15941 0.83087 0.83073 0.75692 0.93002 0.96437 1.11390 0.10600 0.12253 0.28331 1.15912 0.83117 0.81512 0.69077 0.94774 1.04218 1.10534 0.06648 0.19501 0.27457 1.15967 0.83038 0.88131 0.73073 0.92374 1.03994 0.98645 -0.07889 0.26262 0.29216 1.15971 0.83038 0.88345 0.73219 1.05029 0.96889 0.91669 0.14469 0.17409 0.21119 1.15916 0.83113 0.83084 0.72107 0.97784 1.04642 1.09333 0.13525 0.25111 0.35052 1.15987 0.83021 0.89546 0.76961 0.89097 1.03937 0.96338 -0.06933 0.28768 0.28207 1.17432 0.81418 0.73145 0.63003 0.91943 0.85639 0.86051 0.11812 0.10389 0.13998 1.17433 0.81419 0.73223 0.62597 0.83988 0.87211 0.92078 0.07187 0.12139 0.17986 1.17428 0.81418 0.73082 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0.14795 0.17583 0.19165 1.17462 0.81399 0.77687 0.61828 0.77607 0.97934 0.73720 0.07289 0.17668 0.07867 1.17444 0.81417 0.78133 0.43272 0.96604 0.79576 0.79696 0.13753 0.14692 0.17956 0.51383 0.25622 0.51001 0.29473 0.51003 0.30086 0.51487 0.27369 0.50680 0.23226 0.51181 0.27138 0.51187 0.27517 0.50545 0.22178 0.51262 0.26670 0.51183 0.29074 0.50685 0.20537 0.51557 0.24706 0.51136 0.23983 0.51521 0.24376 0.51493 0.24587 0.51442 0.25493 0.48897 0.19812 0.51136 0.22543 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 O O N N N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.268016 -0.264536 -0.098062 -0.127500 -0.028098 -0.071565 -0.396670 -0.049293 -0.348311 -0.352618 -0.395804 -0.391856 -0.495661 0.507101 0.071552 -0.484703 -0.457950 0.203952 0.157845 -0.327845 -0.088796 0.215052 -0.346480 -0.204620 -0.225432 0.229957 0.195261 0.189113 0.211437 0.260935 0.216812 0.212961 0.272769 0.220684 0.197425 0.287782 0.237364 0.248816 0.241025 0.239197 0.230650 0.312909 0.263218 0.00000 6.92889866e-01 8.14390096e-01 -1.04384838e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7612 2.0700 -2.6532 3.7981 -104.9753 -141.9261 -144.6293 19.5523 -22.1049 1.9254 25.5349 -11.4159 -14.1191 19.5523 -22.1049 1.9254 356.1349 27.3351 -17.5909 -16.8695 192.9166 -87.1389 -10.5235 2.1809 -8.8675 -28.0687 -13830.3064 -1185.2957 -787.9993 694.8866 -1363.8047 49.2114 1.4734 21.4455 18.7540 -3127.3150 -3134.4838 -319.6861 95.2717 -92.8163 105.9769 0 -1136.0600503 4.154E-9 5.919E-5 18.9845905,-8.4874219,-10.4971686,14.5366532,-16.4344411,1.431472 C01 [X(C17H18N6O2)] 0.6928899 0.8143901 -1.0438484 @ -0.000006409 0.000069283 0.000023319 -0.000029451 0.000048950 -0.000012652 0.000057719 0.000090699 0.000022395 0.000096962 0.000060554 -0.000008741 0.000114600 -0.000045962 0.000031478 0.000018909 0.000092709 -0.000055145 -0.000006630 0.000100758 0.000012510 0.000024555 -0.000028398 0.000063336 -0.000076783 -0.000142961 -0.000070740 -0.000029042 -0.000077997 -0.000102926 0.000087188 0.000084686 0.000061175 0.000066780 0.000055698 0.000092864 -0.000025580 0.000021986 -0.000072853 0.000055680 0.000033461 0.000109055 -0.000201574 -0.000049985 -0.000009338 0.000090140 -0.000006789 0.000038523 -0.000111281 0.000029105 -0.000051499 -0.000099244 -0.000091046 -0.000194008 0.000158203 0.000001113 0.000174849 0.000016558 -0.000100450 -0.000107794 -0.000087694 0.000067046 0.000025794 -0.000043316 -0.000025472 -0.000045718 0.000030644 -0.000082235 0.000001931 -0.000068426 -0.000026900 0.000064135 0.000005219 -0.000005360 -0.000108826 -0.000027759 -0.000004579 -0.000003320 -0.000011942 0.000041868 0.000029963 0.000003694 0.000013252 0.000039573 -0.000015294 0.000003629 0.000011053 0.000010144 -0.000021753 -0.000015117 -0.000010317 -0.000040112 -0.000002274 -0.000000724 -0.000000769 -0.000035853 0.000008265 0.000004019 -0.000017404 0.000000860 -0.000039620 0.000006534 0.000000246 -0.000010176 0.000043885 -0.000016216 0.000000058 -0.000004052 0.000018208 -0.000011941 0.000013456 -0.000002388 0.000010055 0.000028680 -0.000020590 0.000015860 -0.000001939 0.000008935 -0.000009422 -0.000008642 0.000008784 0.000001735 -0.000002776 0.000008091 -0.000026099 0.000043880 0.000000276 0.000001499 -0.000006769 320.22089999999974 AuxInfo=1/0/N:17,20,9,10,11,12,16,23,13,25,24,14,22,19,18,21,15,6,7,8,5,3,4,2,1/E:(3,4)(5,6)/CRV:1.3,2.3,7.3,8.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.2,21.2/rA:43OONNN2N2NN2CCCCCC3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s3;s4s9;s4s10;s3;s13;s4s5s6;s14;s14;s1s16;s2s18;s17s19;s5s8;s7s21;s6s22;s1s2;s7s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s20;s23;s24;s24;s7;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000216532 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C17H18N6O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 320.22089999999974 0 1 AuxInfo=1/0/N:17,20,9,10,11,12,16,23,13,25,24,14,22,19,18,21,15,6,7,8,5,3,4,2,1/E:(3,4)(5,6)/CRV:1.3,2.3,7.3,8.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.2,21.2/rA:43OONNN2N2NN2CCCCCC3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s3;s4s9;s4s10;s3;s13;s4s5s6;s14;s14;s1s16;s2s18;s17s19;s5s8;s7s21;s6s22;s1s2;s7s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s20;s23;s24;s24;s7;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1051.inp" -scrdir="/scratch/" chk=000216532-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 000216532 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 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 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 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000244 0.000067 0.052988 0.021315 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.208697e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2011.6310701855 286 672 286 89 89 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 43 43 43 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 0 320.22089999999974 AuxInfo=1/0/N:17,20,9,10,11,12,16,23,13,25,24,14,22,19,18,21,15,6,7,8,5,3,4,2,1/E:(3,4)(5,6)/CRV:1.3,2.3,7.3,8.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.2,21.2/rA:43OONNN2N2NN2CCCCCC3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s3;s4s9;s4s10;s3;s13;s4s5s6;s14;s14;s1s16;s2s18;s17s19;s5s8;s7s21;s6s22;s1s2;s7s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s20;s23;s24;s24;s7;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.399379 0.000000 5.342237 6.438920 0.000000 7.390366 8.758493 2.864898 0.000000 9.698940 11.098928 4.940022 2.359371 0.000000 9.033967 10.235220 4.953986 2.363152 2.471959 0.000000 12.683658 13.953999 8.183997 5.458872 3.561475 3.769186 0.000000 12.162282 13.567462 7.350526 4.825936 2.474981 4.165818 2.295885 0.000000 5.640498 6.569727 1.485168 2.470483 4.688647 4.005997 7.520935 7.100531 0.000000 6.659430 7.854398 1.484613 2.469886 3.985754 4.695108 7.409128 6.259627 2.446183 0.000000 6.285940 7.550834 2.486300 1.473855 3.743620 2.814315 6.439761 6.156698 1.540675 2.906007 0.000000 7.224367 8.705324 2.485158 1.473887 2.800388 3.743794 6.309245 5.150879 2.905942 1.541087 2.481572 0.000000 5.070175 5.730564 1.482021 4.284999 6.238638 6.255941 9.437846 8.569837 2.470902 2.468568 3.824009 3.821970 0.000000 3.771476 4.206464 2.507895 5.247155 7.416293 7.075971 10.518348 9.824908 3.078504 3.819165 4.414354 4.965741 1.526031 0.000000 8.692649 10.022473 4.178375 1.381934 1.378479 1.396113 4.079371 3.660175 3.615666 3.604789 2.512998 2.499057 5.534925 6.542393 0.000000 2.525172 3.651330 2.955497 5.424826 7.692507 7.295756 10.836080 10.153531 3.515187 4.294286 4.490317 5.129837 2.549616 1.427176 6.776344 0.000000 4.183249 3.765198 3.726204 6.366327 8.495445 7.979237 11.427266 10.857215 4.015194 4.981833 5.454150 6.209882 2.553778 1.415666 7.579743 2.464130 0.000000 1.421138 2.327416 4.308665 6.651955 8.966435 8.361261 12.000321 11.438574 4.655184 5.681039 5.573206 6.464621 3.809180 2.408322 7.974546 1.393442 2.776934 0.000000 2.323634 1.420012 5.117467 7.568638 9.878163 9.142026 12.805711 12.336026 5.326534 6.519746 6.433403 7.463578 4.327020 2.801899 8.847667 2.457419 2.400372 1.412883 0.000000 3.646395 2.528943 4.921262 7.478512 9.700747 8.998396 12.569542 12.102468 5.092631 6.264136 6.414384 7.391021 3.876388 2.483516 8.704318 2.887497 1.424040 2.451252 1.395185 0.000000 10.931957 12.297201 6.224205 3.563957 1.354423 2.766906 2.259299 1.413188 5.824794 5.298420 4.814210 4.154076 7.498597 8.666382 2.301350 8.968545 9.685635 10.214295 11.092729 10.884588 0.000000 11.286411 12.553425 6.840021 4.097379 2.456838 2.391851 1.403669 2.340613 6.140711 6.156429 5.036720 5.058414 8.119356 9.153844 2.715911 9.446870 10.078937 10.600210 11.410381 11.200817 1.440843 0.000000 10.365201 11.543461 6.254433 3.598668 2.846632 1.355091 2.612371 3.649826 5.319339 5.865331 4.169172 4.857619 7.529141 8.394994 2.360350 8.648743 9.254778 9.706205 10.461997 10.282896 2.445095 1.408017 0.000000 1.485994 1.486972 6.581771 8.730520 11.064726 10.278518 13.981418 13.536334 6.803633 7.946646 7.557963 8.613203 6.105176 4.659549 10.016799 3.673280 4.645097 2.308152 2.305278 3.673950 12.282525 12.579394 11.598181 0.000000 13.093915 14.446887 8.377215 5.737521 3.499031 4.546919 1.397695 1.344195 7.946647 7.392077 6.934845 6.284287 9.606597 10.808503 4.434357 11.145180 11.782131 12.386648 13.244749 12.996476 2.179156 2.245241 3.647217 14.441733 0.000000 4.868928 5.644845 2.116394 3.419072 5.692552 4.702501 8.360644 8.101770 1.104543 3.396107 2.172404 3.896008 2.666043 2.678388 4.527711 2.984673 3.452039 3.900336 4.475822 4.319333 6.785084 6.971228 6.008128 5.931449 8.887431 0.000000 6.526176 7.165631 2.158836 2.785392 4.646889 3.919959 7.235086 6.907321 1.120057 2.746056 2.181876 3.338591 2.792801 3.574215 3.636463 4.328031 4.231529 5.426783 5.884802 5.401918 5.662764 5.908727 5.113178 7.581709 7.685018 1.799171 0.000000 7.474036 8.424135 2.164803 2.780717 3.888296 4.650596 7.105173 5.982622 2.751828 1.119832 3.338254 2.177704 2.800251 4.268831 3.619045 5.020017 5.210768 6.379008 7.043556 6.579771 5.082016 5.918793 5.701118 8.679318 7.070728 3.758237 2.576443 0.000000 6.731480 7.988627 2.117411 3.419023 4.679535 5.697221 8.187205 6.802553 3.397894 1.106249 3.897681 2.171985 2.664242 3.998905 4.513358 4.404810 5.188881 5.787696 6.664159 6.450412 5.995727 6.995618 6.828920 8.015608 8.020436 4.217882 3.753445 1.800427 0.000000 6.854560 7.964750 3.446082 2.099769 3.952579 2.299406 6.066391 6.182649 2.193592 3.880835 1.099973 3.407380 4.652191 5.123034 2.584299 5.237223 5.989410 6.179960 6.921370 6.865662 4.779165 4.680390 3.584491 8.036244 6.766110 2.561727 2.483330 4.115961 4.923366 0.000000 5.657956 7.191536 2.767164 2.116173 4.325592 3.496678 7.053239 6.723774 2.170412 3.339839 1.109568 2.785590 4.102698 4.450858 3.182884 4.170063 5.599477 5.160710 6.184929 6.405792 5.415877 5.667215 4.811674 6.996457 7.525081 2.459927 3.092578 4.042100 4.142740 1.798709 0.000000 6.739132 8.459596 2.763579 2.115317 3.489434 4.322660 6.928180 5.759646 3.336023 2.171327 2.783346 1.109558 4.098392 5.026534 3.171350 4.887129 6.376888 6.162267 7.306711 7.435426 4.802982 5.688473 5.453537 8.185039 6.894392 4.137112 4.039321 3.089959 2.460830 3.774400 2.628227 0.000000 8.271130 9.754824 3.446222 2.098590 2.277587 3.945329 5.827809 4.358767 3.881920 2.195326 3.406741 1.100329 4.651432 5.916149 2.559229 6.151037 7.126420 7.505497 8.491578 8.362730 3.581212 4.717340 4.829269 9.665383 5.588533 4.922645 4.117958 2.478192 2.562010 4.189978 3.775536 1.800281 0.000000 5.394983 6.156647 2.091471 4.786018 6.540628 6.928499 9.894780 8.787918 3.394924 2.563559 4.577121 3.989791 1.109014 2.162721 6.034191 2.962461 3.141996 4.207838 4.785160 4.394664 7.837381 8.619311 8.175486 6.437441 9.915424 3.702986 3.727863 2.956337 2.276073 5.507105 4.770872 4.172774 4.674801 0.000000 5.915273 6.225361 2.168646 4.591669 6.361485 6.322729 9.368677 8.578421 2.732914 2.859823 4.195814 4.281178 1.119992 2.166418 5.684188 3.455789 2.629247 4.570445 4.808705 4.050299 7.532747 8.095462 7.516732 6.811800 9.558155 2.979481 2.587086 2.738419 3.180514 4.864206 4.713385 4.792003 4.990413 1.785470 0.000000 2.858011 4.513095 2.669512 4.852032 7.073384 6.837656 10.294079 9.522411 3.377058 3.848081 4.046582 4.450287 2.750286 2.189383 6.221196 1.093050 3.452878 2.186762 3.459373 3.980330 8.369806 8.915902 8.188744 4.234471 10.546626 3.068840 4.350593 4.749451 3.909731 4.906312 3.553428 4.030045 5.466010 3.020075 3.809491 0.000000 5.278243 4.683504 4.023420 6.568482 8.541208 8.078047 11.368492 10.804117 4.251677 5.098643 5.774260 6.432380 2.748161 2.172789 7.686394 3.452090 1.096085 3.872965 3.394513 2.175385 9.677587 10.065936 9.289424 5.681389 11.704549 3.844931 4.182336 5.091571 5.334323 6.250176 6.110175 6.768811 7.256775 3.311064 2.362752 4.351104 0.000000 4.498334 2.844322 5.868706 8.383873 10.567278 9.785810 13.328425 12.931905 5.950244 7.175909 7.307326 8.349021 4.757542 3.477880 9.559444 3.980346 2.204860 3.447337 2.175776 1.092898 11.713358 11.977677 11.032999 4.220594 13.789511 5.163647 6.121376 7.384489 7.376803 7.673738 7.368019 8.457526 9.298464 5.263676 4.741245 5.073123 2.527478 0.000000 10.758470 11.836564 6.966127 4.452556 3.941943 2.090324 3.033334 4.550330 5.872824 6.740378 4.749322 5.803333 8.194607 8.937831 3.341408 9.176911 9.704775 10.137424 10.823868 10.648759 3.468634 2.211095 1.096509 11.923102 4.292207 6.415950 5.631324 6.569336 7.748526 3.960191 5.355508 6.361608 5.868681 8.929305 8.144013 8.780269 9.737289 11.344425 0.000000 2.118588 2.118616 7.232911 9.144920 11.485348 10.513818 14.243007 13.942681 7.280471 8.624912 7.894019 9.163327 6.898547 5.465814 10.373527 4.443202 5.450819 3.121335 3.118732 4.443560 12.652622 12.848375 11.798417 1.100987 14.783206 6.343717 8.073489 9.369508 8.781179 8.259637 7.274662 8.707690 10.237260 7.324366 7.592126 4.915769 6.471746 4.902482 12.039684 0.000000 2.122545 2.123042 7.168076 9.433980 11.731785 11.117805 14.771929 14.196185 7.570429 8.454272 8.352276 9.169738 6.599767 5.198959 10.757205 4.218634 5.186607 2.940900 2.937711 4.220542 12.987940 13.372705 12.452625 1.106767 15.158954 6.775817 8.360466 9.215118 8.386238 8.915755 7.768548 8.688448 10.183553 6.762867 7.340309 4.720869 6.197295 4.706365 12.833476 1.841277 0.000000 13.352365 14.569322 8.986859 6.265495 4.519398 4.344652 1.018535 3.266409 8.214810 8.296200 7.119453 7.216872 10.230051 11.254425 4.886264 11.571071 12.111197 12.688354 13.455838 13.214456 3.253970 2.175017 3.044275 14.616851 2.163473 8.988424 7.894454 7.976258 9.116887 6.622067 7.729029 7.825182 6.795451 10.745818 10.127817 11.060160 12.040732 13.939750 3.107510 14.825332 15.446570 0.000000 14.157807 15.522328 9.404872 6.800546 4.520509 5.623503 2.179811 2.154195 9.013331 8.365086 8.018708 7.273610 10.611027 11.845206 5.513709 12.196103 12.815124 13.450112 14.311208 14.047212 3.236625 3.283988 4.664102 15.513573 1.088608 9.964806 8.729478 8.013709 8.937647 7.853075 8.598689 7.866806 6.511530 10.878153 10.541408 11.587069 12.710740 14.833808 5.206320 15.861431 16.218674 2.581212 0.000000 C17H18N6O2 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 0 320.22089999999974 AuxInfo=1/0/N:17,20,9,10,11,12,16,23,13,25,24,14,22,19,18,21,15,6,7,8,5,3,4,2,1/E:(3,4)(5,6)/CRV:1.3,2.3,7.3,8.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.2,21.2/rA:43OONNN2N2NN2CCCCCC3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s3;s4s9;s4s10;s3;s13;s4s5s6;s14;s14;s1s16;s2s18;s17s19;s5s8;s7s21;s6s22;s1s2;s7s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s20;s23;s24;s24;s7;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7873629 0.0677605 0.0663128 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= 17391 NPrTT= 89832 LenC2= 13403 LenP2D= 42058. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 5.36D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 264 264 264 265 266 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1135.78050708335 -1135.87531000008 -0.094802916731 -1135.98221119317 -0.106901193093 -1135.28767917777 0.694532015405 -1135.97924400115 -0.691564823382 -1136.05854995990 -0.079305958747 -1136.05956617719 -0.001016217295 -1136.05965894923 -0.000092772040 -1136.05966728799 -0.000008338760 -1136.05967110478 -0.000003816786 -1136.06001983028 -0.000348725507 -1136.06002440288 -0.000004572594 -1136.06002301422 0.000001388660 -1136.06002456023 -0.000001546010 -1136.06002460373 -0.000000043506 -1136.06002460596 -0.000000002224 -1136.06002460633 -0.000000000372 -1136.06002460628 0.000000000045 -1136.06002460634 -0.000000000055 -1136.06002461 19 1.130857905012e+03 -6.671792419021e+03 2.393243419216e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 267928 IEndB= 267928 NGot= 402653184 MDV= 402483979 LenX= 402483979 LenY= 402401742 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 402652464 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= 650000000 NMat= 132 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= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.75D-14 1.00D-09 XBig12= 6.83D+02 1.07D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.75D-14 1.00D-09 XBig12= 2.42D+02 2.65D+00. 129 vectors produced by pass 2 Test12= 1.75D-14 1.00D-09 XBig12= 1.09D+00 9.14D-02. 129 vectors produced by pass 3 Test12= 1.75D-14 1.00D-09 XBig12= 8.97D-04 2.17D-03. 95 vectors produced by pass 4 Test12= 1.75D-14 1.00D-09 XBig12= 1.25D-07 2.63D-05. 15 vectors produced by pass 5 Test12= 1.75D-14 1.00D-09 XBig12= 1.30D-11 3.31D-07. 3 vectors produced by pass 6 Test12= 1.75D-14 1.00D-09 XBig12= 2.73D-15 3.18D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 629 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 240.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 369.920 24.278 183.716 5.187 -3.768 169.336 592.763 75.116 367.502 1.648 -21.639 347.650 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6242.600S 2017-11-22T10:15:04.000+01:00 -18.80826 -18.80766 -14.07116 -14.01969 -14.00029 -13.99809 -13.99217 -13.99162 -10.01550 -9.99567 -9.97882 -9.96693 -9.96659 -9.96523 -9.95818 -9.95269 -9.92599 -9.92044 -9.91965 -9.91914 -9.91636 -9.91494 -9.91390 -9.90700 -9.90674 -1.02539 -0.95328 -0.94167 -0.91333 -0.86118 -0.83177 -0.82931 -0.79687 -0.78484 -0.71647 -0.70256 -0.69436 -0.68540 -0.65861 -0.62814 -0.61064 -0.59874 -0.58207 -0.57897 -0.56313 -0.55798 -0.53895 -0.52109 -0.51340 -0.47670 -0.46994 -0.46649 -0.46137 -0.45827 -0.44558 -0.43748 -0.41996 -0.41751 -0.41379 -0.40782 -0.40544 -0.39671 -0.39351 -0.38875 -0.38432 -0.37546 -0.36366 -0.35673 -0.34957 -0.34498 -0.33135 -0.32436 -0.32038 -0.31184 -0.30934 -0.30599 -0.30526 -0.30122 -0.29728 -0.26867 -0.25657 -0.25639 -0.23869 -0.22748 -0.21827 -0.19305 -0.18216 -0.17662 -0.16611 -0.07902 -0.03844 -0.02816 -0.02159 -0.00665 0.02934 0.03554 0.05433 0.07200 0.08092 0.08919 0.08982 0.09565 0.09676 0.10451 0.10544 0.11210 0.11358 0.11902 0.12539 0.12863 0.13357 0.13879 0.14635 0.14795 0.15227 0.16262 0.16614 0.16989 0.17527 0.17832 0.18048 0.18464 0.19145 0.19188 0.19614 0.20343 0.20871 0.21245 0.21646 0.21745 0.22444 0.23059 0.23609 0.24330 0.24639 0.24866 0.25650 0.26374 0.27240 0.27533 0.27941 0.28841 0.29305 0.29592 0.29801 0.30663 0.31134 0.31363 0.31550 0.31983 0.32476 0.33283 0.34071 0.34693 0.35201 0.35546 0.35782 0.36493 0.36782 0.37240 0.38030 0.39065 0.39286 0.39821 0.40140 0.40501 0.41283 0.41398 0.41724 0.42047 0.42264 0.43303 0.43950 0.44213 0.45545 0.46396 0.47488 0.47882 0.48210 0.50162 0.50583 0.51692 0.52944 0.53580 0.54304 0.54788 0.56288 0.57194 0.58589 0.60060 0.61386 0.61682 0.62580 0.64149 0.64837 0.66382 0.66946 0.68637 0.69101 0.71461 0.71674 0.72808 0.73964 0.75155 0.75824 0.76421 0.77418 0.78522 0.80814 0.80951 0.81869 0.82208 0.82939 0.84048 0.85435 0.86946 0.87649 0.88944 0.90407 0.91531 0.93198 0.93471 0.94116 0.96104 0.97815 0.98348 1.00037 1.00811 1.01253 1.03515 1.04272 1.06150 1.06802 1.08550 1.09009 1.09903 1.10785 1.13667 1.15160 1.15985 1.16035 1.17303 1.18376 1.18968 1.20211 1.21754 1.23815 1.26986 1.28660 1.36269 1.36562 1.38007 1.41067 1.43698 1.45446 1.48705 1.51729 1.54098 1.55482 1.74291 1.75607 22.30283 22.35839 22.42391 22.45862 22.49241 22.51331 22.53397 22.56729 22.56879 22.58448 22.60687 22.62730 22.65837 22.66924 22.67650 22.71344 22.77970 31.44866 31.49633 31.52759 31.53791 31.55343 31.57581 41.53115 41.54561 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 O O N N N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.268037 -0.264542 -0.097931 -0.127459 -0.028141 -0.071538 -0.396667 -0.049299 -0.348594 -0.352509 -0.395709 -0.392128 -0.495693 0.507130 0.071736 -0.484640 -0.458023 0.203906 0.157842 -0.327810 -0.088848 0.215034 -0.346480 -0.204579 -0.225433 0.229988 0.195304 0.189088 0.211426 0.260915 0.216806 0.213014 0.272774 0.220697 0.197448 0.287794 0.237371 0.248799 0.241024 0.239183 0.230649 0.312909 0.263223 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 25 O O N N N N N N C C C C C C C C C C C C C C C C C -0.268037 -0.264542 -0.097931 -0.127459 -0.028141 -0.071538 -0.083757 -0.049299 0.076698 0.048005 0.082012 0.093660 -0.077548 0.507130 0.071736 -0.196846 -0.220652 0.203906 0.157842 -0.079011 -0.088848 0.215034 -0.105456 0.265253 0.037790 0.00000 6.87594836e-01 -8.76313427e-01 9.96036171e-01 3.69919653e+02 2.42776810e+01 1.83715889e+02 5.18656103e+00 -3.76815181e+00 1.69335504e+02 -10.6749 -0.0005 0.0002 0.0005 3.3758 5.2057 16.4654 25.2787 32.2010 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.4468 25.2470 31.7658 42.9882 65.9421 83.0121 101.2540 115.6126 146.5860 163.3075 209.5107 222.2709 232.7116 250.9658 282.2481 297.7010 325.8902 337.9916 350.6464 394.6065 402.8021 422.5761 423.4302 436.8673 468.6172 500.3988 532.4318 534.6812 564.0767 577.1719 601.0353 606.8094 616.6838 631.6970 676.6493 713.2200 717.7451 722.5472 752.0820 762.5529 774.1322 779.3938 787.1011 813.5762 837.2586 838.8595 845.3831 855.3505 893.5811 899.8776 909.4915 913.3070 931.1418 938.9926 970.8833 976.2824 1000.4792 1005.0493 1052.2365 1054.8417 1057.1483 1071.1682 1080.7601 1098.1841 1118.9957 1127.6475 1133.2515 1139.2346 1141.5749 1173.0151 1181.0077 1199.7702 1206.3784 1239.2311 1246.6287 1251.2737 1262.6346 1275.1231 1281.7395 1294.9979 1309.2034 1324.9243 1328.6124 1336.0179 1342.4776 1358.8104 1363.4114 1368.5480 1379.2034 1399.8640 1409.0979 1439.6828 1444.0422 1455.3380 1460.1374 1463.1354 1464.7554 1473.0629 1477.4948 1485.2645 1516.0277 1536.2015 1602.0143 1611.7384 1629.8776 2848.4818 2855.7185 2868.5287 2969.6472 2972.5088 2985.5621 2995.5313 3029.6420 3048.2155 3102.0242 3103.5064 3106.8848 3120.5026 3133.9139 3174.3635 3179.1303 3230.9236 3591.5531 6.0943 5.7810 5.2317 6.2079 4.7142 2.4098 6.0996 4.1694 5.0058 5.0292 6.9359 6.0032 4.5443 2.7665 2.6555 2.7356 3.9209 5.6558 5.3223 3.9233 2.1613 3.4606 3.5234 3.2196 2.9471 5.3377 5.4126 6.3085 1.7870 4.7522 5.5521 5.1254 1.7653 2.3587 9.0616 11.2201 4.8307 5.6259 5.3321 4.6800 6.0332 4.2469 8.0684 1.4832 1.4650 8.4198 1.6432 4.7390 1.5695 7.6103 1.4404 2.5116 1.4205 2.1870 3.3477 4.9429 2.4125 1.9381 1.8406 2.5255 2.9065 1.4941 1.8664 2.4387 1.8199 1.0913 3.0984 2.5489 2.4123 1.7338 2.4783 1.1537 1.6943 1.7691 4.7060 1.6583 1.9566 1.6277 1.5761 1.5062 2.0684 1.3989 3.1228 1.4640 2.0453 1.4235 1.2764 1.6881 1.7764 2.8598 2.4599 4.5702 3.0064 1.1200 1.1340 1.1169 1.1600 1.4178 1.4019 1.2789 6.4447 5.7855 7.7209 7.9514 8.2390 1.0707 1.0709 1.0692 1.0686 1.0689 1.0868 1.0609 1.0895 1.0892 1.0937 1.1102 1.0931 1.0930 1.0898 1.0927 1.0953 1.0985 1.0821 0.0010 0.0022 0.0031 0.0068 0.0121 0.0098 0.0368 0.0328 0.0634 0.0790 0.1794 0.1747 0.1450 0.1027 0.1246 0.1428 0.2453 0.3807 0.3856 0.3599 0.2066 0.3641 0.3722 0.3620 0.3813 0.7875 0.9040 1.0626 0.3350 0.9327 1.1817 1.1119 0.3955 0.5545 2.4445 3.3627 1.4662 1.7305 1.7770 1.6034 2.1302 1.5200 2.9451 0.5784 0.6051 3.4908 0.6919 2.0428 0.7384 3.6309 0.7020 1.2343 0.7256 1.1361 1.8592 2.7758 1.4228 1.1534 1.2007 1.6556 1.9138 1.0101 1.2844 1.7328 1.3426 0.8176 2.3444 1.9491 1.8522 1.4056 2.0366 0.9784 1.4528 1.6007 4.3090 1.5298 1.8378 1.5593 1.5256 1.4883 2.0888 1.4469 3.2479 1.5397 2.1718 1.5485 1.3980 1.8628 1.9909 3.3018 2.8777 5.5811 3.6936 1.3976 1.4244 1.4088 1.4664 1.8127 1.8031 1.6623 8.7271 8.0442 11.6749 12.1698 12.8954 5.1186 5.1457 5.1835 5.5526 5.5645 5.7077 5.6089 5.8922 5.9628 6.2008 6.3002 6.2169 6.2708 6.3060 6.4876 6.5225 6.7565 8.2236 0.2156 1.2220 0.4038 1.9970 2.4955 14.2434 12.4102 3.4805 1.1153 1.8337 0.0552 0.1631 4.6760 5.8899 0.1226 5.5439 1.6803 3.2055 11.1656 7.2819 0.1585 5.1788 6.6526 0.5775 1.8582 0.9811 7.0859 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