Gaussian 09 GINC-KIMIK2020 CBGUSER 000032548 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 210.1665999999999 0 1 AuxInfo=1/0/N:11,12,10,16,15,9,7,17,8,13,5,14,6,4,3,2,1/E:(1,2)/CRV:4.3,5.3,8.3,12.3/rA:40ONCCCCCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s2s3;s3;s5s6;s5s7;s3;s4;s4;s2;s1s13;s14;s15;s1s16;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29300.inp" -scrdir="/scratch/" chk=000032548.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000032548 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 16 14 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 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 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 (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 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 15 15 16 16 17 14 17 6 13 35 4 6 7 10 5 11 12 8 9 18 8 19 9 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 14 36 37 15 16 38 17 39 40 1.3455 1.359 1.4565 1.4567 1.0199 1.5631 1.5639 1.5571 1.5182 1.5515 1.5429 1.5424 1.5485 1.5442 1.0926 1.5447 1.098 1.5374 1.0956 1.0948 1.0954 1.0955 1.0951 1.095 1.0947 1.0949 1.095 1.096 1.0963 1.0919 1.0916 1.0966 1.0958 1.4996 1.097 1.0945 1.355 1.4153 1.0805 1.3754 1.0804 1.0802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 6 6 13 4 4 4 6 6 7 3 3 3 5 5 11 4 4 4 8 8 9 2 2 2 3 3 8 3 3 3 9 9 20 5 5 5 6 6 22 5 5 5 7 7 24 3 3 3 26 26 27 4 4 4 29 29 30 4 4 4 32 32 33 2 2 2 14 14 36 1 1 13 14 14 16 15 15 17 1 1 16 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 13 35 35 6 7 10 7 10 10 5 11 12 11 12 12 8 9 18 9 18 18 3 8 19 8 19 19 9 20 21 20 21 21 6 22 23 22 23 23 7 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 14 36 37 36 37 37 13 15 15 16 38 38 17 39 39 16 40 40 105.4683 110.9503 109.2017 109.9413 102.0943 102.3242 116.5425 108.3128 113.7233 112.6829 91.5151 115.4403 116.0106 114.0792 113.8885 105.877 103.9425 103.4209 115.6979 106.2864 113.2004 113.2225 117.0913 112.8005 106.8311 102.4707 108.2883 109.1278 103.0243 112.055 112.9891 110.7153 111.5178 106.6326 102.9554 109.8748 111.5976 114.5079 110.7177 107.2413 102.8298 112.6949 111.4773 111.7837 110.8173 107.2906 111.3171 111.3504 111.0576 107.7534 107.7189 107.4595 110.6113 110.3128 114.704 107.631 106.5927 106.6582 114.85 110.2394 110.6476 106.1657 106.984 107.6089 108.9919 110.5716 112.8657 109.66 106.9538 107.7028 115.1472 112.6542 132.1986 105.1917 127.3348 127.4735 106.1218 127.5993 126.2789 110.5641 115.6319 133.804 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 17 17 14 14 13 13 13 35 35 35 6 6 6 35 35 35 6 6 6 7 7 7 10 10 10 4 4 4 7 7 7 10 10 10 4 4 4 6 6 6 10 10 10 4 4 4 6 6 6 7 7 7 3 3 3 11 11 11 12 12 12 3 3 3 5 5 5 12 12 12 3 3 3 5 5 5 11 11 11 4 4 4 9 9 9 18 18 18 4 4 4 8 8 8 18 18 18 2 2 2 3 3 3 19 19 19 3 3 3 20 20 20 21 21 21 2 2 36 36 37 37 1 1 13 13 14 14 38 38 15 15 39 39 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 4 4 4 4 4 4 4 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 7 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 17 17 6 6 6 6 6 6 13 13 13 13 13 13 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 13 15 16 40 3 8 19 3 8 19 14 36 37 14 36 37 5 11 12 5 11 12 5 11 12 2 8 19 2 8 19 2 8 19 9 20 21 9 20 21 9 20 21 26 27 28 26 27 28 26 27 28 8 9 18 8 9 18 8 9 18 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 6 22 23 6 22 23 6 22 23 7 24 25 7 24 25 7 24 25 5 22 23 5 22 23 5 22 23 5 24 25 5 24 25 5 24 25 1 15 1 15 1 15 16 38 16 38 17 39 17 39 1 40 1 40 -179.9874 -0.0132 0.0187 -179.9913 178.1387 59.5743 -60.3283 -60.5253 -179.0897 61.0077 -179.5736 59.8152 -60.8993 59.526 -61.0852 178.2003 56.4873 174.1683 -61.1363 -55.5823 62.0988 -173.2059 -178.9742 -61.2932 63.4022 -162.67 -38.6882 76.5598 -55.1613 68.8205 -175.9314 70.9348 -165.0834 -49.8354 36.5096 -82.5321 156.9799 -70.8407 170.1176 49.6295 162.4583 43.4166 -77.0714 -61.8383 58.4248 178.1403 56.5427 176.8059 -63.4786 -179.7017 -59.4385 60.277 -55.0636 55.8098 -179.809 -173.9122 -63.0388 61.3424 64.376 175.2494 -60.3694 72.5236 -168.5113 -48.0637 176.6848 -64.3501 56.0976 -57.2822 61.6829 -177.8694 53.8025 173.6554 -67.4307 -50.574 69.2788 -171.8072 -176.7235 -56.8706 62.0433 33.8083 156.2048 -84.9742 -74.9561 47.4403 166.2614 160.1434 -77.4602 41.3609 -35.9928 -156.5095 82.777 73.1415 -47.3752 -168.0887 -161.9717 77.5116 -43.2019 129.9548 10.7282 -110.6506 3.1623 -116.0643 122.5569 -111.4745 129.2989 7.9201 -0.5847 120.5563 -119.8151 119.384 -119.475 0.1536 -122.0581 -0.917 118.7116 -119.8336 60.1986 1.3357 -178.6321 117.8541 -62.1137 0.0029 -179.933 179.9713 0.0355 0.0086 -179.9878 179.9443 -0.0521 -0.0172 179.9953 179.9793 -0.0082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 240 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 40 40 40 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= 11026 NPrTT= 55041 LenC2= 10061 LenP2D= 33053. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.08D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00123 0.00159 0.00240 0.00366 0.00522 0.00624 0.00946 0.00961 0.01636 0.02102 0.02188 0.02242 0.02258 0.02335 0.02375 0.02646 0.02825 0.02903 0.03261 0.03530 0.03823 0.04219 0.04447 0.04881 0.04924 0.05021 0.05069 0.05172 0.05207 0.05302 0.05343 0.05441 0.05505 0.05554 0.05599 0.05668 0.05795 0.06201 0.06632 0.06661 0.06733 0.06904 0.07024 0.07687 0.07814 0.09134 0.09304 0.09617 0.10488 0.11184 0.11662 0.11873 0.13456 0.14003 0.15475 0.15933 0.15996 0.15999 0.16000 0.16001 0.16002 0.16010 0.16035 0.16048 0.16106 0.16407 0.17310 0.21250 0.21561 0.22272 0.22408 0.23321 0.24123 0.25077 0.25566 0.26383 0.27448 0.27646 0.28257 0.28379 0.29322 0.29585 0.30590 0.32381 0.33819 0.33990 0.34072 0.34102 0.34139 0.34145 0.34177 0.34205 0.34214 0.34231 0.34242 0.34253 0.34257 0.34273 0.34431 0.34479 0.34511 0.34643 0.34905 0.35914 0.35951 0.36012 0.36144 0.37540 0.41801 0.44220 0.45185 0.47525 0.51970 0.54275 RFO step: Lambda=-3.79575471D-08. 1 2 0.00044306 0.00000021 0.00000014 0.00000007 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 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 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 2.67318 2.66503 2.80169 2.79521 1.94804 3.00469 2.97063 2.96026 2.89773 2.97130 2.92638 2.92935 2.94670 2.94165 2.08649 2.97199 2.11287 2.96725 2.08886 2.08374 2.08800 2.08730 2.08715 2.08777 2.09151 2.08987 2.09341 2.09143 2.09156 2.08256 2.08303 2.09138 2.09177 2.83799 2.11457 2.09460 2.61818 2.74255 2.05461 2.61341 2.05677 2.05261 1.86158 1.99543 1.94363 1.92513 1.76179 1.77945 2.04230 1.86662 1.99227 1.99356 1.62356 1.98426 2.00937 1.99135 1.98900 1.86435 1.79391 1.79187 2.00941 1.86689 1.98730 1.99246 1.97015 1.97503 1.91843 1.80100 1.88178 1.91231 1.81602 1.93303 1.92621 1.95613 1.94818 1.88455 1.80485 1.93759 1.95567 1.92932 1.95279 1.88395 1.79314 1.94292 1.94642 1.95693 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0.00016 0.00012 0.00017 0.00009 0.00004 0.00010 0.00006 0.00019 0.00020 0.00001 0.00013 0.00015 0.00007 0.00019 0.00021 0.00026 0.00026 0.00029 0.00032 0.00032 0.00035 0.00027 0.00027 0.00030 -0.00002 0.00001 -0.00006 -0.00019 -0.00016 -0.00023 -0.00010 -0.00008 -0.00015 -0.00065 -0.00063 -0.00068 -0.00062 -0.00060 -0.00065 -0.00070 -0.00068 -0.00073 -0.00070 -0.00068 -0.00064 -0.00062 -0.00060 -0.00056 -0.00051 -0.00049 -0.00045 0.00011 0.00027 0.00024 0.00011 0.00027 0.00025 0.00016 0.00032 0.00029 0.00001 0.00008 0.00005 0.00002 0.00009 0.00006 0.00001 0.00009 0.00006 -0.00014 -0.00027 -0.00026 -0.00011 -0.00025 -0.00024 -0.00031 -0.00045 -0.00044 -0.00005 -0.00013 -0.00018 -0.00019 -0.00027 -0.00032 -0.00035 -0.00043 -0.00048 -0.00022 -0.00062 -0.00026 -0.00067 -0.00011 -0.00052 -0.00066 -0.00015 -0.00028 0.00023 0.00050 0.00022 -0.00003 -0.00030 -0.00015 -0.00017 0.00013 0.00010 0.00004 -0.00004 0.00013 0.00006 0.00002 0.00000 -0.00009 -0.00003 0.00001 -0.00001 0.00000 0.00000 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-0.00015 -0.00038 0.00018 0.00054 0.00024 -0.00004 -0.00034 -0.00017 -0.00018 0.00013 0.00011 2.67322 2.66499 2.80182 2.79527 1.94805 3.00469 2.97054 2.96024 2.89774 2.97129 2.92638 2.92935 2.94669 2.94164 2.08649 2.97195 2.11288 2.96724 2.08889 2.08373 2.08798 2.08731 2.08715 2.08779 2.09152 2.08986 2.09340 2.09143 2.09156 2.08257 2.08304 2.09139 2.09176 2.83807 2.11453 2.09458 2.61813 2.74258 2.05461 2.61341 2.05677 2.05261 1.86158 1.99531 1.94362 1.92502 1.76184 1.77942 2.04233 1.86665 1.99227 1.99350 1.62354 1.98440 2.00930 1.99130 1.98902 1.86433 1.79393 1.79186 2.00945 1.86689 1.98732 1.99240 1.97016 1.97497 1.91831 1.80104 1.88196 1.91228 1.81599 1.93296 1.92649 1.95608 1.94819 1.88441 1.80482 1.93770 1.95559 1.92942 1.95274 1.88391 1.79316 1.94290 1.94649 1.95690 1.95111 1.87447 1.94934 1.93835 1.94770 1.88490 1.87597 1.86378 1.93011 1.92145 1.97948 1.87165 1.87833 1.87880 1.98641 1.91688 1.93160 1.87383 1.87952 1.87114 1.92276 1.98815 1.88270 1.89468 1.92305 1.85099 2.03519 1.90844 2.33955 1.87180 2.18368 2.22767 1.86704 2.21398 2.20217 1.91589 2.01812 2.34917 -3.13342 0.00590 -0.00674 3.13768 -2.99779 1.24790 -0.89609 -0.80149 -2.83898 1.30021 -3.08124 1.06817 -0.98153 0.99595 -1.13782 3.09566 0.98203 3.04167 -1.08255 -0.94046 1.11919 -3.00504 -3.12830 -1.06866 1.09030 -2.79765 -0.65956 1.36317 -0.94360 1.19449 -3.06597 1.27903 -2.86607 -0.84334 0.58315 -1.52177 2.67546 -1.25837 2.91990 0.83394 2.80291 0.69799 -1.38797 -1.09813 1.00721 3.08466 0.95313 3.05846 -1.14727 3.10872 -1.06913 1.00832 -0.96097 0.97559 -3.13184 -3.01483 -1.07827 1.09749 1.12047 3.05703 -1.05040 1.28896 -2.92909 -0.82290 3.12210 -1.09595 1.01024 -0.94686 1.11828 -3.05872 1.00964 3.11085 -1.10975 -0.83677 1.26443 -2.95617 -3.05235 -0.95115 1.11144 0.58746 2.65682 -1.51846 -1.29254 0.77682 2.88473 2.77284 -1.44099 0.66693 -0.65119 -2.74870 1.44124 1.23026 -0.86724 -2.96049 -2.83812 1.34756 -0.74569 2.18500 0.10991 -1.99033 0.05013 -2.02496 2.15798 -1.95086 2.25724 0.15699 0.03426 2.12207 -2.05497 2.12358 -2.07180 0.03435 -2.04329 0.04452 2.15067 -2.67173 0.47284 -0.48370 2.66087 1.53624 -1.60237 -0.00292 -3.13645 3.13585 0.00232 -0.00125 3.14147 3.13202 -0.00845 0.00498 -3.14020 -3.13773 0.00028 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000007 0.003497 0.000443 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.834678e-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 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 15 15 16 16 17 14 17 6 13 35 4 6 7 10 5 11 12 8 9 18 8 19 9 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 14 36 37 15 16 38 17 39 40 1.4146 1.4103 1.4826 1.4792 1.0309 1.59 1.572 1.5665 1.5334 1.5723 1.5486 1.5501 1.5593 1.5567 1.1041 1.5727 1.1181 1.5702 1.1054 1.1027 1.1049 1.1045 1.1045 1.1048 1.1068 1.1059 1.1078 1.1067 1.1068 1.102 1.1023 1.1067 1.1069 1.5018 1.119 1.1084 1.3855 1.4513 1.0873 1.383 1.0884 1.0862 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 6 6 13 4 4 4 6 6 7 3 3 3 5 5 11 4 4 4 8 8 9 2 2 2 3 3 8 3 3 3 9 9 20 5 5 5 6 6 22 5 5 5 7 7 24 3 3 3 26 26 27 4 4 4 29 29 30 4 4 4 32 32 33 2 2 2 14 14 36 1 1 13 14 14 16 15 15 17 1 1 16 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 13 35 35 6 7 10 7 10 10 5 11 12 11 12 12 8 9 18 9 18 18 3 8 19 8 19 19 9 20 21 20 21 21 6 22 23 22 23 23 7 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 14 36 37 36 37 37 13 15 15 16 38 38 17 39 39 16 40 40 106.6605 114.3298 111.3617 110.3018 100.9432 101.9551 117.0153 106.9497 114.1487 114.2223 93.0232 113.6897 115.1282 114.0958 113.9616 106.8196 102.7834 102.6669 115.1305 106.965 113.8639 114.1598 112.8813 113.1609 109.9178 103.1899 107.8182 109.5674 104.05 110.7543 110.3639 112.0779 111.6226 107.9765 103.4105 111.016 112.0518 110.5418 111.8868 107.9421 102.7395 111.3211 111.5217 112.124 111.7914 107.4001 111.6878 111.0586 111.5969 107.9981 107.4865 106.7838 110.5855 110.0911 113.4151 107.2373 107.6207 107.6501 113.8105 109.827 110.6739 107.3648 107.6914 107.207 110.1717 113.9152 107.8707 108.5496 110.1885 106.0473 116.6102 109.3461 134.0435 107.246 125.1121 127.6403 106.9741 126.8526 126.1733 109.7721 115.6293 134.5983 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 17 17 14 14 13 13 13 35 35 35 6 6 6 35 35 35 6 6 6 7 7 7 10 10 10 4 4 4 7 7 7 10 10 10 4 4 4 6 6 6 10 10 10 4 4 4 6 6 6 7 7 7 3 3 3 11 11 11 12 12 12 3 3 3 5 5 5 12 12 12 3 3 3 5 5 5 11 11 11 4 4 4 9 9 9 18 18 18 4 4 4 8 8 8 18 18 18 2 2 2 3 3 3 19 19 19 3 3 3 20 20 20 21 21 21 2 2 36 36 37 37 1 1 13 13 14 14 38 38 15 15 39 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 4 4 4 4 4 4 4 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 7 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 14 14 17 17 6 6 6 6 6 6 13 13 13 13 13 13 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 13 15 16 40 3 8 19 3 8 19 14 36 37 14 36 37 5 11 12 5 11 12 5 11 12 2 8 19 2 8 19 2 8 19 9 20 21 9 20 21 9 20 21 26 27 28 26 27 28 26 27 28 8 9 18 8 9 18 8 9 18 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 6 22 23 6 22 23 6 22 23 7 24 25 7 24 25 7 24 25 5 22 23 5 22 23 5 22 23 5 24 25 5 24 25 5 24 25 1 15 1 15 1 15 16 38 16 38 17 39 17 39 1 40 1 -179.5515 0.3031 -0.3712 179.7902 -171.7881 71.4733 -51.378 -45.9345 -162.673 74.4756 -176.5293 61.218 -56.2146 57.0646 -65.1881 177.3793 56.2701 174.2801 -62.0225 -53.8784 64.1316 -172.1709 -179.2372 -61.2272 62.4702 -160.3008 -37.7951 78.0952 -54.071 68.4347 -175.675 73.2793 -164.2151 -48.3247 33.4041 -87.205 153.2764 -72.1047 167.2861 47.7675 160.5884 39.9792 -79.5394 -62.9294 57.6979 176.7244 54.5943 175.2216 -65.7519 178.1012 -61.2715 57.755 -55.0603 55.8964 -179.4384 -172.7296 -61.7729 62.8923 64.2023 175.159 -60.1759 73.8722 -167.8055 -47.1271 178.9017 -62.776 57.9024 -54.2307 64.0915 -175.23 57.8837 178.2734 -63.5517 -47.9114 72.4783 -169.3468 -174.8587 -54.469 63.706 33.655 152.2119 -87.0123 -74.0611 44.4958 165.2716 158.8638 -82.5792 38.1966 -37.3147 -157.4954 82.5715 70.4837 -49.697 -169.6302 -162.6163 77.203 -42.7301 125.196 6.3108 -114.0247 2.8775 -116.0077 123.6568 -111.7586 129.3561 9.0207 1.9703 121.5947 -117.7288 121.6861 -118.6894 1.987 -117.0462 2.5782 123.2546 -153.0208 27.1701 -27.6536 152.5372 88.0712 -91.7379 -0.1265 -179.6969 179.6926 0.1222 -0.1026 179.979 179.4536 -0.4648 0.2948 -179.9096 -179.7862 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 210.1665999999999 AuxInfo=1/0/N:11,12,10,16,15,9,7,17,8,13,5,14,6,4,3,2,1/E:(1,2)/CRV:4.3,5.3,8.3,12.3/rA:40ONCCCCCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s2s3;s3;s5s6;s5s7;s3;s4;s4;s2;s1s13;s14;s15;s1s16;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.395403 0.000000 5.906931 2.577222 0.000000 7.044190 3.785240 1.563088 0.000000 6.725445 3.566013 2.231261 1.551465 0.000000 4.612976 1.456537 1.563911 2.431754 2.420060 0.000000 6.330405 3.009292 1.557090 2.430382 2.408791 2.529945 0.000000 5.327121 2.500310 2.423919 2.441862 1.548519 1.544739 2.923271 0.000000 6.861385 3.633176 2.422194 2.429732 1.544166 2.953627 1.537376 2.474573 0.000000 6.196099 3.238904 1.518237 2.620919 3.697630 2.580966 2.559855 3.814453 3.795029 0.000000 8.457962 5.119848 2.626014 1.542943 2.596357 3.878118 2.969234 3.869987 2.961468 3.225410 0.000000 7.296990 4.411406 2.633747 1.542363 2.593066 2.967088 3.877800 2.985392 3.858763 3.254922 2.462040 0.000000 2.402887 1.456676 3.848288 4.790566 4.344918 2.400139 4.335325 2.924414 4.639114 4.547920 6.248696 5.131161 0.000000 1.345476 2.406749 4.983658 6.111285 5.632182 3.714425 5.208727 4.293104 5.637702 5.502663 7.493685 6.568907 1.499588 0.000000 2.247407 3.137975 5.584736 6.774811 6.149629 4.520385 5.435483 4.973110 5.833723 6.151144 8.039986 7.465079 2.610484 1.355024 0.000000 2.247564 4.325950 6.811922 8.067024 7.526890 5.745867 6.723048 6.308029 7.222168 7.193688 9.337846 8.677980 3.688434 2.200954 1.415283 0.000000 1.358986 4.396184 6.929192 8.157408 7.773094 5.741256 7.142956 6.432349 7.709950 7.173707 9.512766 8.539047 3.551600 2.152320 2.230624 1.375366 0.000000 7.531862 4.537992 3.279945 2.251840 1.092559 3.394884 3.388637 2.219143 2.215533 4.692559 2.944675 2.933719 5.130661 6.439834 6.946222 8.335582 8.591495 0.000000 4.604559 2.062331 2.174644 2.771581 3.093515 1.097987 3.477850 2.168718 3.922601 2.737940 4.236916 2.714473 2.609228 3.983700 5.022343 6.109523 5.854685 3.933110 0.000000 7.248076 3.982401 2.214944 2.873959 3.158164 3.500975 1.095588 3.940640 2.180692 2.729402 2.841550 4.341509 5.365068 6.163400 6.315029 7.545628 8.001205 4.013045 4.339116 0.000000 5.688089 2.623744 2.225901 3.399284 3.184140 2.722589 1.094788 3.275275 2.190154 2.991973 4.058453 4.744543 3.939143 4.535892 4.574558 5.819847 6.352730 4.171949 3.732300 1.756562 0.000000 5.076092 2.595852 3.181760 3.381286 2.179729 2.233838 3.235266 1.095423 2.594967 4.584649 4.686585 4.065838 2.759950 3.914873 4.384248 5.757857 6.047922 2.673810 2.990635 4.294034 3.311674 0.000000 5.526961 3.171267 3.196657 2.905928 2.201564 2.187161 3.949849 1.095504 3.443087 4.442057 4.351046 2.885045 3.211271 4.662805 5.514707 6.772039 6.727146 2.487011 2.296528 4.922233 4.347353 1.763932 0.000000 6.550080 3.624208 3.188957 3.392408 2.210987 3.298916 2.193681 2.638304 1.095071 4.570287 4.048986 4.711668 4.423692 5.250702 5.263318 6.663579 7.285504 2.708862 4.341174 2.923110 2.345375 2.282424 3.616696 0.000000 7.941675 4.700170 3.174892 2.871059 2.195854 3.967816 2.181566 3.445735 1.095042 4.388055 2.827584 4.313454 5.734026 6.707261 6.829278 8.210881 8.757466 2.489930 4.874994 2.314081 2.916615 3.579690 4.309690 1.763836 0.000000 6.235395 3.592077 2.170698 2.913063 4.133956 2.821178 3.516810 4.083116 4.571257 1.094741 3.621886 2.988583 4.685411 5.724685 6.565663 7.532951 7.314832 5.045108 2.529758 3.767793 3.965487 4.975735 4.462297 5.353959 5.197825 0.000000 7.241573 4.235923 2.171198 2.888224 4.113170 3.533763 2.819723 4.574995 4.050192 1.094855 2.925542 3.616173 5.592482 6.515182 7.064540 8.113028 8.165730 5.019288 3.747638 2.552924 3.397239 5.346548 5.231316 4.942000 4.385579 1.768647 0.000000 5.653792 3.004427 2.167681 3.559366 4.385890 2.871173 2.821941 4.272507 4.241487 1.095030 4.207868 4.252070 4.337219 5.025099 5.572707 6.497021 6.500280 5.446256 3.102484 3.002548 2.845536 4.863142 4.979188 4.833160 4.909339 1.768399 1.765562 0.000000 8.807376 5.550363 2.989338 2.184593 3.538718 4.332787 3.567667 4.621523 3.907084 3.054882 1.095988 2.670932 6.728605 7.952257 8.566147 9.794194 9.876645 3.956273 4.504960 3.281520 4.597342 5.520697 5.038142 4.999482 3.817650 3.282223 2.518474 4.076860 0.000000 9.207873 5.913871 3.553516 2.181031 2.887617 4.597814 3.851961 4.273563 3.456671 4.265595 1.096281 2.704080 6.914000 8.226541 8.791112 10.125037 10.299639 2.815964 4.899774 3.773480 4.943139 5.062946 4.579524 4.474227 3.143013 4.545092 3.992181 5.271543 1.769425 0.000000 8.680677 5.287206 2.870130 2.231817 2.889931 4.243647 2.629511 4.243450 2.659519 3.470951 1.091866 3.462392 6.516886 7.630404 8.001172 9.307454 9.626711 3.285642 4.812948 2.195297 3.680923 4.874862 4.920349 3.717311 2.248279 4.130273 3.022983 4.282961 1.754087 1.755069 0.000000 6.574345 4.024145 2.920375 2.232805 2.849959 2.656047 4.259849 2.659015 4.223397 3.588068 3.462741 1.091560 4.472250 5.946533 6.959375 8.117776 7.867654 3.207681 2.127892 4.922578 4.953234 3.724662 2.258452 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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 C 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0 0 0 0 0 0 0 210.1665999999999 AuxInfo=1/0/N:11,12,10,16,15,9,7,17,8,13,5,14,6,4,3,2,1/E:(1,2)/CRV:4.3,5.3,8.3,12.3/rA:40ONCCCCCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s2s3;s3;s5s6;s5s7;s3;s4;s4;s2;s1s13;s14;s15;s1s16;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.695368 0.000000 6.203262 2.545906 0.000000 7.365486 3.784426 1.590013 0.000000 6.991784 3.588849 2.294367 1.572346 0.000000 4.929930 1.482591 1.571992 2.438910 2.458137 0.000000 6.496424 2.914768 1.566504 2.452341 2.442688 2.522084 0.000000 5.596656 2.550619 2.464308 2.447197 1.559326 1.572707 2.933192 0.000000 7.058046 3.621140 2.472602 2.443129 1.556657 2.993741 1.570202 2.504238 0.000000 6.543119 3.229369 1.533414 2.663541 3.773001 2.606690 2.603142 3.869129 3.864433 0.000000 8.756162 5.090277 2.627698 1.548572 2.618874 3.879670 2.982956 3.882791 2.959024 3.236188 0.000000 7.677162 4.438751 2.650356 1.550146 2.618200 2.967335 3.898583 2.988474 3.881862 3.276485 2.488020 0.000000 2.481853 1.479162 3.884003 4.913146 4.552031 2.488569 4.339430 3.164805 4.797867 4.507944 6.344715 5.266824 0.000000 1.414584 2.444455 4.986148 6.186004 5.759165 3.796685 5.131128 4.466883 5.694073 5.463221 7.523219 6.690960 1.501800 0.000000 2.284538 3.051264 5.418161 6.718003 6.212647 4.508583 5.179293 5.134241 5.793858 5.884013 7.899732 7.475857 2.658571 1.385480 0.000000 2.284944 4.409871 6.814156 8.138086 7.645765 5.870584 6.602670 6.507890 7.234447 7.156408 9.330104 8.827137 3.775903 2.284311 1.451294 0.000000 1.410274 4.667756 7.177182 8.437506 8.009721 6.039220 7.245486 6.700810 7.855198 7.466543 9.750131 8.896779 3.669393 2.265794 2.278314 1.382957 0.000000 7.807186 4.586869 3.348225 2.272864 1.104124 3.444132 3.442459 2.245809 2.247036 4.768914 2.976115 2.954748 5.394110 6.621203 7.099443 8.512116 8.845829 0.000000 5.005120 2.139537 2.190187 2.791953 3.150550 1.118082 3.490006 2.213902 3.980937 2.751222 4.251012 2.715588 2.695936 4.112281 5.058328 6.303812 6.244554 3.995691 0.000000 7.383554 3.866183 2.214273 2.926477 3.226832 3.493048 1.105378 3.971815 2.234313 2.739164 2.892422 4.390957 5.329050 6.026741 5.950598 7.325388 8.050206 4.108495 4.346677 0.000000 5.728204 2.435649 2.207254 3.399605 3.186379 2.653489 1.102669 3.228894 2.226530 3.025269 4.077109 4.729735 3.817004 4.338119 4.199412 5.598042 6.340245 4.200319 3.683515 1.786082 0.000000 5.195558 2.567988 3.190625 3.394036 2.210914 2.216702 3.209618 1.104924 2.626210 4.603072 4.710447 4.085526 2.962649 4.030136 4.552361 5.898826 6.179668 2.754140 3.002424 4.292051 3.210066 0.000000 5.837094 3.261686 3.259160 2.937177 2.223695 2.233507 3.977793 1.104549 3.479889 4.517998 4.392908 2.915180 3.498219 4.901903 5.769152 7.055470 7.054291 2.510516 2.364745 4.975927 4.311169 1.786846 0.000000 6.697683 3.634868 3.253528 3.410613 2.212077 3.355080 2.234205 2.668627 1.104473 4.660268 4.054505 4.736487 4.616405 5.333424 5.305592 6.703769 7.391622 2.724529 4.415087 2.978285 2.392929 2.313088 3.642240 0.000000 8.139249 4.689959 3.222574 2.884976 2.214859 4.010927 2.230271 3.483985 1.104803 4.451151 2.819926 4.337506 5.899744 6.762375 6.774619 8.201159 8.891691 2.525231 4.933882 2.396075 2.992089 3.635956 4.354754 1.780519 0.000000 6.625114 3.605436 2.197881 2.972984 4.217982 2.844447 3.566261 4.137145 4.648961 1.106781 3.663108 3.024442 4.639133 5.710505 6.343035 7.547593 7.663721 5.128083 2.530114 3.799095 3.986385 4.994763 4.539471 5.446699 5.272908 0.000000 7.588409 4.227556 2.189312 2.923650 4.183185 3.563451 2.882971 4.628256 4.118025 1.105912 2.923269 3.628554 5.568976 6.473134 6.772545 8.046693 8.448679 5.087249 3.764515 2.590932 3.477494 5.374696 5.303812 5.032493 4.444221 1.790084 0.000000 5.995956 3.013158 2.197506 3.615854 4.479912 2.929744 2.864955 4.357778 4.325416 1.107783 4.221230 4.294932 4.259332 4.950998 5.236423 6.418252 6.783467 5.544719 3.151117 2.980598 2.886562 4.898813 5.085363 4.945610 4.982478 1.785768 1.777007 0.000000 9.146482 5.534673 2.998994 2.197305 3.572374 4.339687 3.609905 4.640014 3.931577 3.067319 1.106740 2.678090 6.796709 7.974592 8.392938 9.786394 10.155693 3.986654 4.510988 3.355898 4.647368 5.546614 5.079747 5.033345 3.836200 3.318864 2.516396 4.093195 0.000000 9.521560 5.905628 3.570967 2.191037 2.895538 4.614471 3.862996 4.289268 3.433263 4.293435 1.106808 2.754280 7.063046 8.301368 8.718243 10.160797 10.555479 2.825498 4.936321 3.825470 4.957232 5.101183 4.626751 4.452959 3.101181 4.607693 4.000986 5.302174 1.782097 0.000000 8.890160 5.197928 2.833998 2.229111 2.906722 4.214309 2.603852 4.241426 2.636507 3.442530 1.102044 3.484933 6.556594 7.580064 7.762287 9.190723 9.759773 3.334066 4.800691 2.206905 3.677490 4.877139 4.950291 3.705070 2.235412 4.137726 2.989756 4.244705 1.782639 1.783027 0.000000 6.969999 4.073138 2.945578 2.235543 2.841747 2.653040 4.268101 2.626617 4.226224 3.639724 3.487333 1.102292 4.622561 6.104320 7.037042 8.326989 8.257904 3.187798 2.139837 4.960259 4.911831 3.704570 2.244098 4.892046 4.878691 3.253775 4.253312 4.507910 3.738972 3.754249 4.399873 0.000000 8.609629 5.408600 3.593874 2.188958 2.970223 3.926364 4.634912 3.591908 4.315398 4.285590 2.668618 1.106712 6.182449 7.626059 8.407393 9.772984 9.844045 2.895265 3.726584 5.058320 5.546556 4.634383 3.359002 5.163964 4.572996 4.061353 4.480023 5.336590 2.917956 2.467751 3.726058 1.779899 0.000000 8.011574 4.841359 2.942949 2.199954 3.565909 3.467444 4.327636 3.884999 4.631805 3.013408 2.759935 1.106917 5.706931 7.087230 7.882706 9.190969 9.224808 4.000039 3.028964 4.645427 5.141664 4.979861 3.859764 5.554936 5.042601 2.501811 3.235658 4.058061 2.484045 3.168750 3.761855 1.783786 1.781817 0.000000 3.798716 1.030857 2.680060 4.152803 4.260474 2.091448 3.062284 3.434621 4.136294 2.864422 5.301003 4.821816 2.075739 2.642836 3.070574 4.328699 4.637832 5.323250 2.549418 3.800329 2.488780 3.552423 4.155440 4.265496 5.123168 3.276850 3.844206 2.331114 5.579867 6.234558 5.343631 4.568565 5.865914 5.012660 0.000000 2.560303 2.186777 4.240122 5.196657 5.074541 2.830284 5.015678 3.660823 5.550871 4.623308 6.663295 5.243958 1.118982 2.139330 3.456872 4.340184 3.913725 5.887683 2.569980 5.960613 4.621593 3.711026 3.740408 5.515262 6.641992 4.489796 5.726756 4.411294 6.981004 7.376101 7.019401 4.479453 6.180666 5.547013 2.529275 0.000000 2.988864 2.103033 4.196771 4.927629 4.274338 2.694130 4.578868 2.771709 4.664857 5.103893 6.407813 5.234470 1.108415 2.152426 3.200823 4.285909 4.158835 4.945039 2.957919 5.651023 4.166888 2.364919 2.929879 4.353647 5.758687 5.237545 6.131323 5.038117 6.990628 6.981361 6.660354 4.509976 6.011988 5.854991 2.970617 1.779443 0.000000 3.330821 2.960824 5.012540 6.313041 5.758420 4.346707 4.492478 4.902960 5.103704 5.559089 7.360082 7.265194 3.060814 2.198759 1.087254 2.283782 3.333730 6.654603 5.093816 5.187394 3.444692 4.286295 5.699599 4.576875 6.005896 6.187448 6.337285 4.929556 7.902931 8.181771 7.094663 6.969060 8.166616 7.704684 2.974686 4.014609 3.528850 0.000000 3.335770 5.300979 7.594579 8.949480 8.429268 6.772569 7.219989 7.387301 7.862908 7.906643 10.057527 9.738028 4.807003 3.337434 2.277192 1.088398 2.207718 9.293814 7.277669 7.852204 6.160894 6.726289 8.000394 7.277274 8.762735 8.377291 8.724709 7.107946 10.523385 10.902991 9.822292 9.296025 10.681110 10.098717 5.156153 5.412253 5.290755 2.768085 0.000000 2.119876 5.662468 8.166933 9.411316 9.006913 6.989255 8.304676 7.649471 8.914132 8.394233 10.751118 9.779292 4.571980 3.267150 3.357581 2.280751 1.086196 9.822106 7.094604 9.108101 7.412450 7.145041 7.917074 8.450751 9.959583 8.512978 9.389835 7.698611 11.126435 11.551727 10.797699 9.084906 10.724047 10.075708 5.611630 4.642231 5.014565 4.397905 2.789997 0.000000 1.1870464 0.2108422 0.2070734 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= 211 212 212 212 212 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 11026 NPrTT= 55041 LenC2= 10024 LenP2D= 32835. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.13D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 211 211 212 212 212 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -713.942068633836 -714.033909242470 -0.091840608634 -714.302008084243 -0.268098841773 -714.300039560906 0.001968523338 -714.333483193492 -0.033443632586 -714.335847095473 -0.002363901981 -714.335930975431 -0.000083879958 -714.335937894801 -0.000006919370 -714.336279173026 -0.000341278225 -714.336279479901 -0.000000306875 -714.336279651420 -0.000000171519 -714.336279850146 -0.000000198727 -714.336279861168 -0.000000011022 -714.336279861534 -0.000000000365 -714.336279861584 -0.000000000050 -714.336279861552 0.000000000032 -714.336279862 16 7.117900396714e+02 -4.210312335531e+03 1.509751700722e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905004. IVT= 161190 IEndB= 161190 NGot= 939524096 MDV= 664728141 LenX= 664728141 LenY= 664681044 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.66542298e-01 -1.10028072e-01 -5.03185214e-03 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 8 7 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 1 1 1 -0.008018575 -0.032958267 -0.002192324 0.010608884 0.018544170 0.004239727 -0.006749388 -0.002057027 0.019564262 0.003775208 0.000334499 -0.006289889 0.000478942 0.007667294 -0.012456604 0.008850945 0.003482753 -0.001285883 -0.004614663 -0.000993372 0.002923385 0.009966353 -0.000449858 -0.007914243 0.005432606 0.006440988 -0.004181683 -0.000733028 -0.002383910 -0.000349596 -0.003018148 0.000764289 0.001796345 -0.002007455 0.000407764 0.000111355 -0.018799187 0.005365687 0.006158132 0.065448819 -0.002913619 -0.023112343 0.003497515 0.025008653 0.002419908 -0.022924710 0.004343815 0.007721867 -0.045639539 -0.003078696 0.013268398 0.004983310 0.000789711 -0.006440856 0.006198262 -0.014202253 -0.002537301 0.004024065 -0.002384753 0.006112510 -0.006795922 -0.003228708 0.001168736 -0.005133135 0.003364167 0.001572409 0.000339800 -0.003139350 -0.005997314 -0.003351076 0.002796929 -0.004802267 0.005424526 0.004363301 -0.001322396 -0.000003814 -0.008429267 -0.000777900 0.005041127 0.001796183 0.004360031 -0.005760053 0.000964176 0.005412603 0.002497366 -0.005587229 0.003708084 0.004111336 -0.000932484 -0.005246676 -0.002522379 0.006701855 0.002917756 -0.007312061 -0.001265372 -0.002751375 0.005982224 0.001151075 -0.002996145 0.002618425 -0.004486670 0.004988091 -0.005751632 -0.000291701 0.009416003 -0.004416372 -0.012362560 -0.006816431 0.009151230 0.002932510 -0.003155474 0.003686367 0.002070347 -0.000078537 -0.003987223 0.002779424 0.001639890 -0.004578949 -0.000924494 0.001205746 0.065448819 0.010451878 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -714.357173165351 -714.357212184968 -0.000039019617 -714.357212240984 -0.000000056016 -714.357212363639 -0.000000122654 -714.357212390027 -0.000000026388 -714.357212393631 -0.000000003604 -714.357212393788 -0.000000000158 -714.357212393797 -0.000000000009 -714.357212393786 0.000000000011 -714.357212394 9 7.106087285819e+02 -4.174684115138e+03 1.492699651830e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905004. IVT= 161190 IEndB= 161190 NGot= 939524096 MDV= 664728141 LenX= 664728141 LenY= 664681044 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.820120 -13.981253 -9.951550 -9.945070 -9.931164 -9.919459 -9.903700 -9.903237 -9.902406 -9.897765 -9.890561 -9.882077 -9.881581 -9.879715 -9.877184 -9.876268 -9.876066 -1.006328 -0.830149 -0.781978 -0.720780 -0.695853 -0.678027 -0.673874 -0.654197 -0.609039 -0.602240 -0.584201 -0.559817 -0.536506 -0.524072 -0.493783 -0.472407 -0.466924 -0.448262 -0.437532 -0.420265 -0.416987 -0.403125 -0.393704 -0.386875 -0.374662 -0.362504 -0.359769 -0.358250 -0.347292 -0.342752 -0.339491 -0.338940 -0.328879 -0.327075 -0.321032 -0.311744 -0.307512 -0.292173 -0.283875 -0.271189 -0.267452 -0.266580 -0.245083 -0.241248 -0.239546 -0.195717 -0.169293 -0.026662 0.028774 0.057840 0.076048 0.078838 0.079677 0.094317 0.099527 0.110613 0.114796 0.121411 0.125751 0.128634 0.129773 0.132221 0.136984 0.140105 0.143490 0.146649 0.149900 0.157145 0.160433 0.163390 0.166590 0.174876 0.180782 0.184665 0.190972 0.196249 0.202227 0.206743 0.215357 0.217567 0.226583 0.227169 0.245524 0.248801 0.249052 0.267510 0.268597 0.273634 0.279414 0.284350 0.287435 0.301488 0.304740 0.310752 0.315126 0.320700 0.330111 0.332913 0.343282 0.350092 0.352863 0.359647 0.365475 0.368239 0.373317 0.380865 0.386818 0.402099 0.410052 0.417499 0.421343 0.423782 0.429361 0.433726 0.440427 0.457099 0.472953 0.477985 0.480453 0.503191 0.507285 0.517436 0.527262 0.537961 0.556509 0.564630 0.582561 0.596115 0.605911 0.614311 0.638483 0.645258 0.671291 0.698328 0.723268 0.744739 0.758866 0.772808 0.820077 0.829962 0.838126 0.844135 0.867129 0.899588 0.907953 0.928846 0.941166 0.954312 0.966141 0.973285 0.977671 1.014229 1.040997 1.053399 1.065963 1.074687 1.086395 1.089448 1.106223 1.115959 1.136763 1.149278 1.159914 1.177478 1.181072 1.190231 1.201661 1.214680 1.243028 1.252817 1.259343 1.278013 1.302427 1.308535 1.346340 1.356292 1.376720 1.398362 1.473784 1.522838 1.638982 1.730610 22.379642 22.444048 22.476292 22.582368 22.601482 22.627506 22.636190 22.648926 22.667022 22.669643 22.696656 22.705123 22.712814 22.722875 22.731381 31.559453 41.513582 29.116047 22.048038 15.956234 15.956785 15.957608 15.959054 15.959823 15.955911 15.958489 15.955007 15.958240 15.956910 15.956011 15.957855 15.956083 15.957162 15.956003 2.489508 1.653845 1.365392 1.804535 1.618854 1.358192 1.430751 1.469028 1.560626 1.396320 1.468342 1.344171 1.557192 1.470472 1.560187 1.224476 1.293175 1.324836 1.068527 1.108048 1.094336 1.194765 1.258136 1.253127 1.367405 1.271636 1.025518 1.322340 1.226446 1.109709 1.104481 1.270589 1.144900 1.079173 1.240227 2.069806 1.347020 1.281412 1.274060 1.366968 1.359052 1.359194 1.358027 1.568192 1.335845 1.285863 1.648398 1.812277 1.464415 1.186314 1.072528 1.257873 1.888378 1.130964 1.167335 1.276289 1.159517 1.110078 1.228841 1.140408 1.141416 1.452155 1.284237 1.251674 1.234905 1.056199 1.242237 1.526715 1.263271 1.053503 1.261538 1.292836 1.142447 1.103426 1.430831 1.180456 1.296627 1.428381 1.303716 1.325919 1.144323 1.207717 1.279273 1.498031 1.434012 1.454575 1.534302 1.492675 1.469151 1.577264 1.446675 1.744013 1.634198 1.340026 1.792089 1.553584 1.623752 1.705766 1.773976 1.523613 1.589142 1.641807 1.741212 1.809941 1.766853 2.380526 1.962879 1.747033 2.312082 2.091131 2.001561 1.906911 1.904730 1.854179 2.402236 1.838442 2.106099 2.496639 2.304342 2.276212 2.095708 2.077468 2.372482 2.140135 1.720083 1.973541 2.066618 2.112907 2.113438 2.179836 2.330463 2.387864 2.242088 1.775180 2.093812 2.631172 2.186636 2.521615 2.676054 2.588619 2.633132 2.604703 2.649955 2.804623 2.944220 2.998053 2.809321 3.062827 2.874459 3.084428 2.721363 3.005697 2.935889 2.903946 2.748511 2.768170 2.946215 2.835057 2.892428 2.767715 2.703695 2.736421 2.688831 2.706455 2.696649 2.773668 2.808785 2.736998 2.793095 2.903156 2.960872 2.793309 2.792962 2.709664 2.722787 2.804757 2.895103 3.089735 3.006027 3.101323 3.818601 5.354984 57.403844 57.402533 57.416384 57.406340 57.400749 57.399005 57.400107 57.405117 57.402246 57.400699 57.393318 57.392344 57.378827 57.387268 57.386975 80.071198 105.844344 7.106087285819D+02 PT4076.900S 2017-04-30T21:28:37.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O N 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 H H H -0.182147 -0.319279 0.315874 0.366913 -0.231816 -0.160771 -0.558787 -0.534789 -0.500878 -0.840898 -0.808051 -0.806618 -0.477041 0.317467 -0.410924 -0.278116 -0.223965 0.250289 0.235402 0.226546 0.241388 0.214141 0.238946 0.211749 0.235960 0.215340 0.228361 0.211860 0.213610 0.216342 0.242286 0.240495 0.215516 0.215601 0.243113 0.213483 0.233490 0.275507 0.256350 0.258052 0.00000 -9.91946 -9.90370 -9.90324 -9.90241 -9.89777 -9.89056 -9.88208 -9.88158 -9.87971 -9.87718 -9.87627 -9.87607 -1.00633 -0.83015 -0.78198 -0.72078 -0.69585 -0.67803 -0.67387 -0.65420 -0.60904 -0.60224 -0.58420 -0.55982 -0.53651 -0.52407 -0.49378 -0.47241 -0.46692 -0.44826 -0.43753 -0.42026 -0.41699 -0.40313 -0.39370 -0.38688 -0.37466 -0.36250 -0.35977 -0.35825 -0.34729 -0.34275 -0.33949 -0.33894 -0.32888 -0.32707 -0.32103 -0.31174 -0.30751 -0.29217 -0.28388 -0.27119 -0.26745 -0.26658 -0.24508 -0.24125 -0.23955 -0.19572 -0.16929 -0.02666 0.02877 0.05784 0.07605 0.07884 0.07968 0.09432 0.09953 0.11061 0.11480 0.12141 0.12575 0.12863 0.12977 0.13222 0.13698 0.14010 0.14349 0.14665 0.14990 0.15715 0.16043 0.16339 0.16659 0.17488 0.18078 0.18467 0.19097 0.19625 0.20223 0.20674 0.21536 0.21757 0.22658 0.22717 0.24552 0.24880 0.24905 0.26751 0.26860 0.27363 0.27941 0.28435 0.28744 0.30149 0.30474 0.31075 0.31513 0.32070 0.33011 0.33291 0.34328 0.35009 0.35286 0.35965 0.36548 0.36824 0.37332 0.38086 0.38682 0.40210 0.41005 0.41750 0.42134 0.42378 0.42936 0.43373 0.44043 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0.77170 0.35787 0.80073 0.84767 0.86354 -0.12460 0.01953 0.17326 1.17433 0.81419 0.74772 0.53329 0.89816 0.90183 0.83622 0.09305 0.18168 0.23320 1.17437 0.81424 0.75383 0.47945 0.89726 0.89599 0.83177 0.05063 0.12548 0.24223 1.17446 0.81418 0.77129 0.45821 0.82879 0.87146 0.84271 0.10071 0.11610 0.20577 0.51913 0.24266 0.51865 0.25274 0.51692 0.26176 0.51291 0.25302 0.51314 0.27511 0.51760 0.25057 0.51594 0.27892 0.51767 0.25378 0.51082 0.27376 0.51079 0.26171 0.51104 0.28401 0.51109 0.27940 0.51043 0.27646 0.51486 0.24685 0.51576 0.24729 0.51048 0.27757 0.51081 0.27673 0.50526 0.24457 0.50927 0.28050 0.51262 0.24661 0.51010 0.21514 0.51112 0.23904 0.51096 0.23314 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 O N 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 H H H -0.240404 -0.375890 0.278287 0.358656 -0.205963 -0.101411 -0.537373 -0.526704 -0.480250 -0.825648 -0.796709 -0.792316 -0.444763 0.301810 -0.413669 -0.265246 -0.183678 0.238211 0.228612 0.221316 0.234063 0.211753 0.231830 0.205148 0.228546 0.215415 0.227499 0.204957 0.209507 0.213110 0.238284 0.236953 0.211946 0.212460 0.250172 0.210227 0.240765 0.274759 0.249838 0.255901 0.00000 3.09515118e-01 -8.39905305e-02 1.97800961e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7867 -0.2135 0.5028 0.9577 -99.6801 -104.6074 -104.2966 -2.4762 -2.6888 1.1099 3.1812 -1.7460 -1.4352 -2.4762 -2.6888 1.1099 -95.8104 6.6673 -2.2796 -15.1800 11.4551 12.9845 -5.8541 2.0097 4.4907 -6.2744 -5508.9713 -789.3605 -712.3586 18.3774 -75.3762 10.7865 -16.8053 20.5153 -16.4269 -1136.2371 -1152.9660 -250.3794 23.6443 -8.4120 3.0073 0 -714.3572124 4.086E-9 2.048E-5 2.3651609,-1.2981033,-1.0670576,-1.8410144,-1.9990317,0.8251781 C01 [X(C15H23N1O1)] 0.3095151 -0.0839905 0.197801 @ -0.000038732 -0.000000188 0.000041348 -0.000019055 0.000033226 0.000017117 -0.000026340 -0.000005391 -0.000046407 0.000002581 0.000021516 0.000026982 0.000004360 -0.000017759 0.000001782 0.000088602 -0.000009169 0.000025466 -0.000029476 -0.000040944 -0.000018199 -0.000023858 0.000041026 0.000013817 0.000008582 -0.000009588 -0.000001961 -0.000001778 0.000008182 0.000016422 -0.000000945 -0.000013054 -0.000010002 0.000009215 0.000008000 0.000009201 0.000015664 -0.000063450 -0.000047116 -0.000018376 0.000053729 -0.000020872 0.000036815 -0.000048211 0.000024754 -0.000032158 0.000028704 -0.000018105 0.000043779 -0.000042971 -0.000041201 -0.000000124 0.000015025 0.000004908 -0.000015328 -0.000006928 -0.000016400 -0.000000875 0.000000366 0.000015103 0.000008438 0.000020882 0.000019103 0.000005583 -0.000004395 -0.000009956 0.000006003 0.000000864 -0.000004312 -0.000003596 0.000000147 0.000003882 0.000001535 0.000010538 0.000010440 0.000002217 -0.000007791 -0.000000174 -0.000000710 -0.000004723 -0.000002238 -0.000004904 -0.000008390 -0.000009043 0.000000349 0.000003908 0.000003921 0.000000120 0.000006787 0.000003925 0.000000881 0.000006423 0.000006969 0.000003052 -0.000005217 -0.000003475 0.000001167 0.000002814 -0.000005973 -0.000000975 0.000002231 -0.000001704 -0.000009493 -0.000001785 0.000000850 0.000011102 0.000010662 0.000003610 -0.000009094 0.000015201 0.000005842 -0.000013079 0.000004805 0.000005487 0.000002222 -0.000006825 0.000001396 -0.000003372 0.000001742 -0.000005187 210.1665999999999 AuxInfo=1/0/N:11,12,10,16,15,9,7,17,8,13,5,14,6,4,3,2,1/E:(1,2)/CRV:4.3,5.3,8.3,12.3/rA:40ONCCCCCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s2s3;s3;s5s6;s5s7;s3;s4;s4;s2;s1s13;s14;s15;s1s16;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000032548 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C15H23NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1665999999999 0 1 AuxInfo=1/0/N:11,12,10,16,15,9,7,17,8,13,5,14,6,4,3,2,1/E:(1,2)/CRV:4.3,5.3,8.3,12.3/rA:40ONCCCCCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s2s3;s3;s5s6;s5s7;s3;s4;s4;s2;s1s13;s14;s15;s1s16;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22336.inp" -scrdir="/scratch/" chk=000032548-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000032548 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 16 14 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 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 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 (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| 0.000310 0.000093 0.097734 0.027345 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.550219e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1257.0185478104 216 500 216 64 64 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 40 40 40 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 0 210.1665999999999 AuxInfo=1/0/N:11,12,10,16,15,9,7,17,8,13,5,14,6,4,3,2,1/E:(1,2)/CRV:4.3,5.3,8.3,12.3/rA:40ONCCCCCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s2s3;s3;s5s6;s5s7;s3;s4;s4;s2;s1s13;s14;s15;s1s16;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.695367 0.000000 6.203261 2.545906 0.000000 7.365485 3.784425 1.590013 0.000000 6.991784 3.588849 2.294366 1.572346 0.000000 4.929930 1.482592 1.571992 2.438910 2.458136 0.000000 6.496423 2.914767 1.566504 2.452342 2.442689 2.522084 0.000000 5.596655 2.550619 2.464307 2.447196 1.559326 1.572707 2.933192 0.000000 7.058045 3.621139 2.472601 2.443129 1.556657 2.993740 1.570203 2.504237 0.000000 6.543119 3.229370 1.533414 2.663542 3.773001 2.606690 2.603142 3.869129 3.864433 0.000000 8.756162 5.090277 2.627698 1.548572 2.618875 3.879670 2.982957 3.882791 2.959025 3.236188 0.000000 7.677162 4.438752 2.650356 1.550145 2.618199 2.967335 3.898583 2.988474 3.881861 3.276485 2.488019 0.000000 2.481852 1.479162 3.884003 4.913146 4.552030 2.488569 4.339429 3.164804 4.797866 4.507944 6.344715 5.266824 0.000000 1.414584 2.444455 4.986148 6.186003 5.759165 3.796685 5.131127 4.466883 5.694072 5.463220 7.523219 6.690960 1.501801 0.000000 2.284537 3.051264 5.418161 6.718003 6.212647 4.508583 5.179292 5.134240 5.793858 5.884013 7.899732 7.475857 2.658572 1.385480 0.000000 2.284944 4.409871 6.814156 8.138086 7.645765 5.870584 6.602670 6.507890 7.234447 7.156409 9.330105 8.827137 3.775903 2.284311 1.451294 0.000000 1.410274 4.667756 7.177183 8.437506 8.009722 6.039221 7.245486 6.700810 7.855198 7.466544 9.750131 8.896779 3.669393 2.265794 2.278313 1.382956 0.000000 7.807186 4.586869 3.348225 2.272864 1.104124 3.444131 3.442459 2.245809 2.247036 4.768914 2.976115 2.954748 5.394110 6.621203 7.099443 8.512116 8.845829 0.000000 5.005119 2.139537 2.190187 2.791953 3.150549 1.118082 3.490006 2.213901 3.980936 2.751222 4.251012 2.715588 2.695936 4.112281 5.058327 6.303812 6.244554 3.995691 0.000000 7.383553 3.866183 2.214273 2.926477 3.226832 3.493048 1.105378 3.971815 2.234313 2.739164 2.892423 4.390957 5.329050 6.026741 5.950598 7.325388 8.050206 4.108495 4.346677 0.000000 5.728204 2.435649 2.207254 3.399605 3.186380 2.653489 1.102668 3.228894 2.226530 3.025270 4.077110 4.729736 3.817004 4.338118 4.199412 5.598042 6.340245 4.200319 3.683515 1.786082 0.000000 5.195557 2.567988 3.190625 3.394035 2.210914 2.216702 3.209618 1.104924 2.626210 4.603072 4.710447 4.085526 2.962648 4.030136 4.552361 5.898826 6.179668 2.754140 3.002424 4.292050 3.210067 0.000000 5.837094 3.261687 3.259160 2.937177 2.223695 2.233506 3.977794 1.104550 3.479888 4.517998 4.392908 2.915181 3.498219 4.901903 5.769152 7.055470 7.054292 2.510516 2.364745 4.975927 4.311170 1.786845 0.000000 6.697682 3.634867 3.253527 3.410613 2.212078 3.355080 2.234206 2.668627 1.104473 4.660268 4.054506 4.736487 4.616405 5.333424 5.305591 6.703769 7.391622 2.724529 4.415087 2.978284 2.392929 2.313089 3.642240 0.000000 8.139249 4.689959 3.222574 2.884976 2.214859 4.010927 2.230272 3.483985 1.104803 4.451151 2.819926 4.337506 5.899744 6.762376 6.774620 8.201160 8.891691 2.525231 4.933881 2.396075 2.992089 3.635957 4.354754 1.780520 0.000000 6.625113 3.605436 2.197881 2.972984 4.217982 2.844447 3.566261 4.137144 4.648961 1.106780 3.663107 3.024442 4.639133 5.710505 6.343035 7.547593 7.663722 5.128083 2.530114 3.799095 3.986385 4.994763 4.539471 5.446699 5.272907 0.000000 7.588408 4.227556 2.189312 2.923650 4.183185 3.563451 2.882971 4.628256 4.118025 1.105911 2.923269 3.628553 5.568975 6.473133 6.772544 8.046693 8.448679 5.087249 3.764515 2.590933 3.477494 5.374695 5.303812 5.032493 4.444221 1.790083 0.000000 5.995955 3.013157 2.197506 3.615854 4.479912 2.929744 2.864954 4.357777 4.325416 1.107783 4.221230 4.294932 4.259332 4.950997 5.236423 6.418251 6.783467 5.544719 3.151117 2.980598 2.886561 4.898812 5.085363 4.945610 4.982478 1.785768 1.777006 0.000000 9.146481 5.534673 2.998994 2.197306 3.572375 4.339687 3.609906 4.640014 3.931578 3.067319 1.106739 2.678090 6.796709 7.974592 8.392938 9.786394 10.155693 3.986654 4.510988 3.355899 4.647368 5.546614 5.079747 5.033346 3.836199 3.318864 2.516396 4.093195 0.000000 9.521559 5.905627 3.570966 2.191037 2.895538 4.614470 3.862997 4.289267 3.433263 4.293434 1.106807 2.754279 7.063045 8.301368 8.718242 10.160797 10.555479 2.825498 4.936320 3.825470 4.957232 5.101183 4.626751 4.452959 3.101181 4.607692 4.000986 5.302173 1.782097 0.000000 8.890159 5.197928 2.833998 2.229111 2.906721 4.214309 2.603852 4.241425 2.636507 3.442530 1.102045 3.484932 6.556593 7.580064 7.762287 9.190723 9.759773 3.334066 4.800690 2.206905 3.677490 4.877138 4.950291 3.705070 2.235411 4.137726 2.989757 4.244705 1.782639 1.783027 0.000000 6.969999 4.073138 2.945578 2.235544 2.841748 2.653041 4.268102 2.626618 4.226225 3.639725 3.487333 1.102292 4.622561 6.104320 7.037042 8.326990 8.257905 3.187799 2.139837 4.960260 4.911832 3.704570 2.244098 4.892047 4.878692 3.253776 4.253312 4.507910 3.738972 3.754249 4.399873 0.000000 8.609629 5.408600 3.593874 2.188958 2.970223 3.926364 4.634913 3.591908 4.315398 4.285590 2.668618 1.106712 6.182449 7.626059 8.407393 9.772984 9.844045 2.895265 3.726584 5.058321 5.546556 4.634383 3.359002 5.163965 4.572996 4.061354 4.480023 5.336591 2.917957 2.467750 3.726058 1.779899 0.000000 8.011574 4.841360 2.942950 2.199955 3.565909 3.467444 4.327637 3.884999 4.631805 3.013409 2.759934 1.106917 5.706931 7.087230 7.882706 9.190969 9.224808 4.000039 3.028964 4.645427 5.141664 4.979861 3.859764 5.554936 5.042601 2.501812 3.235658 4.058061 2.484045 3.168749 3.761855 1.783786 1.781817 0.000000 3.798715 1.030857 2.680060 4.152804 4.260474 2.091448 3.062284 3.434621 4.136294 2.864423 5.301004 4.821817 2.075739 2.642835 3.070573 4.328698 4.637832 5.323250 2.549417 3.800330 2.488780 3.552422 4.155440 4.265496 5.123168 3.276850 3.844206 2.331115 5.579868 6.234558 5.343632 4.568565 5.865915 5.012660 0.000000 2.560303 2.186777 4.240123 5.196656 5.074541 2.830284 5.015678 3.660822 5.550871 4.623308 6.663295 5.243958 1.118981 2.139330 3.456872 4.340184 3.913726 5.887683 2.569980 5.960612 4.621593 3.711026 3.740408 5.515261 6.641992 4.489796 5.726755 4.411294 6.981004 7.376100 7.019400 4.479454 6.180667 5.547013 2.529274 0.000000 2.988865 2.103034 4.196772 4.927629 4.274338 2.694130 4.578868 2.771709 4.664856 5.103894 6.407813 5.234470 1.108415 2.152427 3.200823 4.285910 4.158835 4.945039 2.957919 5.651023 4.166888 2.364918 2.929878 4.353647 5.758688 5.237545 6.131323 5.038117 6.990629 6.981360 6.660354 4.509976 6.011989 5.854992 2.970617 1.779443 0.000000 3.330820 2.960823 5.012539 6.313040 5.758420 4.346707 4.492477 4.902959 5.103703 5.559088 7.360082 7.265194 3.060814 2.198759 1.087255 2.283783 3.333730 6.654602 5.093816 5.187393 3.444692 4.286295 5.699599 4.576875 6.005896 6.187448 6.337284 4.929555 7.902931 8.181770 7.094662 6.969060 8.166616 7.704683 2.974686 4.014608 3.528850 0.000000 3.335770 5.300979 7.594580 8.949480 8.429269 6.772570 7.219989 7.387301 7.862907 7.906643 10.057528 9.738028 4.807004 3.337435 2.277192 1.088399 2.207717 9.293814 7.277669 7.852204 6.160894 6.726289 8.000394 7.277273 8.762735 8.377291 8.724709 7.107946 10.523385 10.902991 9.822292 9.296026 10.681111 10.098717 5.156153 5.412254 5.290756 2.768085 0.000000 2.119877 5.662469 8.166934 9.411316 9.006913 6.989256 8.304676 7.649472 8.914133 8.394233 10.751119 9.779292 4.571981 3.267150 3.357582 2.280751 1.086197 9.822106 7.094604 9.108101 7.412451 7.145041 7.917075 8.450751 9.959584 8.512979 9.389835 7.698611 11.126435 11.551727 10.797700 9.084907 10.724048 10.075709 5.611630 4.642231 5.014566 4.397906 2.789998 0.000000 C15H23NO 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 0 210.1665999999999 AuxInfo=1/0/N:11,12,10,16,15,9,7,17,8,13,5,14,6,4,3,2,1/E:(1,2)/CRV:4.3,5.3,8.3,12.3/rA:40ONCCCCCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s2s3;s3;s5s6;s5s7;s3;s4;s4;s2;s1s13;s14;s15;s1s16;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1870465 0.2108422 0.2070734 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= 11026 NPrTT= 55041 LenC2= 10024 LenP2D= 32835. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.13D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 211 212 212 212 212 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -713.992234057227 -714.071681119418 -0.079447062190 -714.316989755519 -0.245308636102 -714.302299120829 0.014690634691 -714.354433951988 -0.052134831159 -714.356761230807 -0.002327278819 -714.356812233820 -0.000051003012 -714.356833927476 -0.000021693656 -714.357076078814 -0.000242151338 -714.357075625466 0.000000453347 -714.357076602782 -0.000000977315 -714.357076706219 -0.000000103438 -714.357076723174 -0.000000016955 -714.357076724409 -0.000000001234 -714.357076724607 -0.000000000199 -714.357076724604 0.000000000003 -714.357076725 16 7.106093642778e+02 -4.174685110777e+03 1.492700121965e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905800. IVT= 161986 IEndB= 161986 NGot= 4160749568 MDV= 3885952817 LenX= 3885952817 LenY= 3885905720 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 4160748948 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279755461. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 9.73D-15 1.00D-09 XBig12= 2.07D+02 7.96D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 9.73D-15 1.00D-09 XBig12= 6.18D+01 2.62D+00. 120 vectors produced by pass 2 Test12= 9.73D-15 1.00D-09 XBig12= 2.79D-01 5.69D-02. 120 vectors produced by pass 3 Test12= 9.73D-15 1.00D-09 XBig12= 7.96D-05 8.43D-04. 58 vectors produced by pass 4 Test12= 9.73D-15 1.00D-09 XBig12= 6.19D-09 8.89D-06. 4 vectors produced by pass 5 Test12= 9.73D-15 1.00D-09 XBig12= 4.21D-13 9.51D-08. 2 vectors produced by pass 6 Test12= 9.73D-15 1.00D-09 XBig12= 2.91D-16 1.66D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 544 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.067 -3.342 151.484 -3.578 2.058 129.631 297.327 -2.729 285.799 -9.119 8.550 215.175 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2220.500S 2017-04-30T21:33:24.000+02:00 -18.82011 -13.98124 -9.95154 -9.94506 -9.93116 -9.91944 -9.90369 -9.90323 -9.90239 -9.89776 -9.89054 -9.88206 -9.88158 -9.87972 -9.87719 -9.87626 -9.87606 -1.00632 -0.83014 -0.78197 -0.72077 -0.69585 -0.67803 -0.67388 -0.65419 -0.60904 -0.60224 -0.58420 -0.55982 -0.53650 -0.52407 -0.49378 -0.47240 -0.46692 -0.44826 -0.43752 -0.42025 -0.41698 -0.40312 -0.39370 -0.38687 -0.37466 -0.36250 -0.35977 -0.35825 -0.34729 -0.34276 -0.33950 -0.33894 -0.32888 -0.32708 -0.32104 -0.31174 -0.30751 -0.29217 -0.28388 -0.27119 -0.26745 -0.26658 -0.24508 -0.24124 -0.23954 -0.19571 -0.16928 -0.02665 0.02878 0.05784 0.07607 0.07884 0.07968 0.09433 0.09953 0.11062 0.11480 0.12141 0.12575 0.12863 0.12977 0.13222 0.13699 0.14010 0.14349 0.14666 0.14990 0.15715 0.16043 0.16340 0.16660 0.17488 0.18078 0.18468 0.19097 0.19626 0.20223 0.20674 0.21536 0.21757 0.22658 0.22717 0.24552 0.24880 0.24905 0.26751 0.26861 0.27364 0.27942 0.28436 0.28744 0.30149 0.30475 0.31076 0.31514 0.32071 0.33012 0.33292 0.34330 0.35009 0.35286 0.35966 0.36550 0.36825 0.37333 0.38087 0.38683 0.40211 0.41005 0.41751 0.42134 0.42381 0.42937 0.43374 0.44044 0.45712 0.47296 0.47799 0.48045 0.50320 0.50729 0.51747 0.52730 0.53797 0.55654 0.56467 0.58256 0.59610 0.60593 0.61431 0.63850 0.64527 0.67131 0.69837 0.72330 0.74477 0.75891 0.77284 0.82008 0.82998 0.83814 0.84413 0.86717 0.89959 0.90795 0.92883 0.94117 0.95431 0.96613 0.97328 0.97770 1.01424 1.04100 1.05340 1.06596 1.07469 1.08641 1.08945 1.10622 1.11595 1.13678 1.14928 1.15992 1.17748 1.18108 1.19024 1.20169 1.21468 1.24304 1.25281 1.25936 1.27802 1.30244 1.30855 1.34633 1.35630 1.37673 1.39840 1.47380 1.52285 1.63901 1.73061 22.37965 22.44406 22.47630 22.58238 22.60149 22.62751 22.63620 22.64893 22.66703 22.66964 22.69666 22.70513 22.71283 22.72288 22.73140 31.55947 41.51359 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 O N 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 H H H -0.240417 -0.375948 0.278984 0.358728 -0.205995 -0.101666 -0.537514 -0.526368 -0.480263 -0.825971 -0.796914 -0.792367 -0.444664 0.301851 -0.413662 -0.265274 -0.183645 0.238185 0.228641 0.221296 0.234044 0.211696 0.231707 0.205162 0.228495 0.215465 0.227526 0.205012 0.209516 0.213113 0.238257 0.236944 0.211980 0.212478 0.250172 0.210213 0.240741 0.274731 0.249846 0.255884 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 O N C C C C C C C C C C C C C C C -0.240417 -0.125776 0.278984 0.358728 0.032190 0.126975 -0.082174 -0.082965 -0.046606 -0.177967 -0.136027 -0.130965 0.006289 0.301851 -0.138931 -0.015428 0.072239 0.00000 3.09703861e-01 1.97283758e-03 2.15252106e-01 2.05067135e+02 -3.34232434e+00 1.51483589e+02 -3.57760861e+00 2.05847876e+00 1.29631405e+02 -21.0233 -0.0005 0.0007 0.0008 6.0955 8.1419 27.7475 32.7715 54.6622 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.8558 32.4981 54.5543 94.1912 116.2499 151.0394 179.0541 200.4155 205.2266 215.2194 226.3387 249.0512 254.0922 275.8084 315.4332 338.8864 372.0417 397.7818 419.2459 464.3927 502.2437 523.3343 566.5060 579.7497 592.9353 614.1017 637.4995 688.8749 709.8105 718.6288 733.7694 786.7835 816.9353 821.6604 830.5222 869.1915 876.7378 881.5557 902.4538 911.1754 929.9170 936.8384 942.5021 956.7945 970.3095 974.6683 990.5428 1001.6612 1032.2583 1039.6222 1043.6906 1074.4870 1085.0948 1103.0995 1127.3574 1133.8846 1145.9467 1152.9592 1157.7858 1172.2977 1198.6023 1207.6167 1212.5002 1217.6867 1226.2844 1236.4433 1249.6852 1265.7437 1276.9243 1295.8079 1302.4135 1314.9806 1336.2896 1357.3338 1376.6957 1381.9300 1384.8645 1396.8827 1447.0364 1453.8251 1458.7350 1471.1691 1471.5492 1475.6320 1480.6352 1482.0747 1484.7827 1490.5884 1492.2391 1497.0350 1593.0150 2859.1604 2865.5685 2962.0090 2972.9586 2977.3279 2985.9163 2997.2461 3003.3495 3009.0648 3042.6083 3044.3045 3050.9038 3052.7793 3057.9017 3060.3408 3064.0969 3077.6996 3086.8707 3090.9088 3219.1475 3241.8481 3267.5797 3417.3342 4.1042 4.0414 3.9040 2.6889 1.9357 2.2401 1.7085 1.3303 1.1999 2.4407 2.0566 2.6793 2.5345 2.7863 2.1611 2.2004 2.8887 2.7368 2.1150 2.4368 2.9641 3.5860 3.9043 3.2154 3.4128 3.5412 3.5131 1.7416 2.5450 1.2859 2.3218 2.1646 1.6567 1.3454 2.0376 6.2266 1.3537 2.3419 3.3993 2.2356 1.7049 1.6109 1.5000 2.0530 1.8282 2.3237 1.4115 1.6917 1.7282 2.7632 2.1697 1.4618 1.5322 1.6426 1.6833 2.0780 2.2908 2.1226 2.0711 2.2128 1.9972 1.7189 1.7878 1.6871 1.6652 1.7228 1.6306 1.8601 1.4363 1.4912 1.6621 1.8922 1.7805 1.5139 1.2556 1.3789 1.4077 1.1970 1.2043 1.0732 1.0769 1.0586 1.0631 1.0626 1.1175 1.1387 1.0697 1.1485 2.9573 1.0608 6.7311 1.0821 1.0713 1.0361 1.0374 1.0376 1.0847 1.0609 1.0608 1.0644 1.0892 1.0967 1.0997 1.1023 1.0976 1.0987 1.1032 1.1017 1.0970 1.0967 1.0914 1.0992 1.1082 1.0736 0.0017 0.0025 0.0068 0.0141 0.0154 0.0301 0.0323 0.0315 0.0298 0.0666 0.0621 0.0979 0.0964 0.1249 0.1267 0.1489 0.2356 0.2551 0.2190 0.3096 0.4405 0.5787 0.7383 0.6367 0.7069 0.7868 0.8412 0.4870 0.7555 0.3913 0.7365 0.7895 0.6514 0.5352 0.8281 2.7716 0.6131 1.0723 1.6311 1.0936 0.8686 0.8330 0.7851 1.1073 1.0141 1.3006 0.8160 1.0000 1.0850 1.7596 1.3925 0.9943 1.0630 1.1776 1.2605 1.5741 1.7724 1.6624 1.6357 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