Gaussian 09 GINC-KIMIK2032 CBGUSER 000231524 EM64L-G09RevD.01 21-Dec-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 246.19869999999986 0 1 AuxInfo=1/0/N:18,20,17,8,6,7,4,16,13,14,11,19,15,5,3,9,10,12,2,1/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:41O1NC3CC3CCCC3C3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s5;s2s10s11;s9;s10;s14;s13s15;s15;s17;s1s2;s19;s4;s4;s6;s6;s7;s7;s8;s8;s11;s13;s14;s16;s2;s17;s17;s18;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5022.inp" -scrdir="/scratch/" chk=000231524.chk nprocshared=4 mem=7GB #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 000231524 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 13 13 14 14 15 15 16 17 17 17 18 18 18 19 20 20 20 19 12 19 33 4 5 9 6 21 22 7 11 8 23 24 8 25 26 27 28 10 13 12 14 12 29 16 30 15 31 16 17 32 18 34 35 36 37 38 20 39 40 41 1.2145 1.4331 1.4111 1.0253 1.5064 1.382 1.44 1.5344 1.1114 1.1097 1.5057 1.4259 1.5315 1.1052 1.1075 1.5328 1.1118 1.1099 1.1054 1.1075 1.419 1.4344 1.4496 1.4294 1.3765 1.0971 1.3702 1.0908 1.3763 1.0901 1.4281 1.5055 1.0888 1.5284 1.11 1.1089 1.0967 1.0953 1.0969 1.506 1.0974 1.1036 1.0974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 19 4 4 5 3 3 3 6 6 21 3 3 7 4 4 4 8 8 23 5 5 5 8 8 25 6 6 6 7 7 27 3 3 10 9 9 12 5 5 12 2 2 10 9 9 16 10 10 15 14 14 16 13 13 15 15 15 15 18 18 34 17 17 17 36 36 37 1 1 2 19 19 19 39 39 40 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 19 33 33 5 9 9 6 21 22 21 22 22 7 11 11 8 23 24 23 24 24 8 25 26 25 26 26 7 27 28 27 28 28 10 13 13 12 14 14 12 29 29 10 11 11 16 30 30 15 31 31 16 17 17 15 32 32 18 34 35 34 35 35 36 37 38 37 38 38 2 20 20 39 40 41 40 41 41 126.3661 115.2671 118.3668 121.2617 119.1989 119.5216 113.2323 108.3218 110.3193 109.5563 108.9655 106.204 122.9659 120.536 116.4856 110.4572 109.9618 109.792 110.4583 109.842 106.2431 113.2913 108.2535 109.9949 109.8642 109.5746 105.5676 110.2768 110.5094 109.9079 110.0391 109.833 106.1956 120.4432 121.5476 118.0092 118.3091 119.3297 122.3611 120.959 118.4303 120.6108 117.8126 121.9591 120.2283 121.622 118.6031 119.7746 121.4462 118.9837 119.57 119.2797 121.4148 119.3042 120.3118 120.8153 118.8727 111.0982 110.0491 110.6901 109.9005 109.8066 105.1318 111.4062 111.2999 111.4373 107.7704 107.0383 107.6778 123.1548 123.406 113.4392 112.5999 109.4986 112.5806 106.7738 108.2964 106.768 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 33 33 12 12 33 33 5 5 5 9 9 9 4 4 9 9 4 4 5 5 3 3 3 21 21 21 22 22 22 3 3 3 11 11 11 3 3 7 7 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 3 3 13 13 3 3 10 10 9 9 14 14 9 9 12 12 5 5 29 29 9 9 30 30 10 10 31 31 14 14 17 17 14 14 14 16 16 16 15 15 15 34 34 34 35 35 35 1 1 1 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 4 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 12 12 12 12 19 19 19 19 4 4 4 4 4 4 5 5 5 5 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 13 13 13 13 12 12 12 12 14 14 14 14 12 12 12 12 16 16 16 16 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 10 11 10 11 1 20 1 20 6 21 22 6 21 22 7 11 7 11 10 13 10 13 8 23 24 8 23 24 8 23 24 8 25 26 8 25 26 12 29 12 29 7 27 28 7 27 28 7 27 28 6 27 28 6 27 28 6 27 28 12 14 12 14 16 30 16 30 2 11 2 11 15 31 15 31 2 10 2 10 15 32 15 32 16 17 16 17 13 32 13 32 18 34 35 18 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 179.6952 -0.2907 -0.2804 179.7338 0.04 -179.9666 -179.9851 0.0083 -18.3609 103.366 -140.7796 163.1825 -75.0906 40.7638 2.2958 -179.0353 -179.2525 -0.5836 178.7351 -1.2134 0.2512 -179.6972 47.4969 169.6639 -73.7858 -73.5355 48.6315 165.1818 170.6655 -67.1675 49.3829 -15.8815 106.227 -138.8923 165.3994 -72.4921 42.3886 0.4682 -179.5668 179.2205 -0.8145 -61.2698 176.8448 59.9605 176.8554 54.97 -61.9143 59.9831 -61.9023 -178.7865 44.7476 166.9108 -76.5273 -76.4583 45.7049 162.2668 167.9901 -69.8468 46.7151 0.197 -179.7135 -179.8527 0.2367 179.6723 -0.5086 -0.2774 179.5417 179.6956 -0.3182 -0.3967 179.5894 0.0789 -179.8347 -179.8279 0.2585 179.9804 -0.0051 0.0162 -179.9694 0.0011 179.8337 -179.816 0.0166 -0.3587 -179.9461 179.5544 -0.033 0.3197 -179.5161 179.9159 0.08 97.0648 -140.9847 -25.208 -82.5225 39.4281 155.2047 -59.7013 179.9877 59.7733 178.2617 57.9507 -62.2637 63.0825 -57.2285 -177.4429 118.7254 0.1047 -118.4967 -61.268 -179.8887 61.5098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 243 246 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 41 41 41 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= 13203 NPrTT= 66913 LenC2= 11703 LenP2D= 37288. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.37D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 243 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00141 0.00389 0.00600 0.00615 0.00687 0.01087 0.01227 0.01281 0.01392 0.01486 0.01537 0.01543 0.01610 0.01660 0.01667 0.01714 0.01900 0.01952 0.02010 0.02051 0.02101 0.02136 0.02231 0.02748 0.03019 0.03663 0.04046 0.04140 0.04300 0.04917 0.05299 0.05476 0.05539 0.05566 0.05748 0.06033 0.07133 0.07237 0.07498 0.07808 0.08022 0.09263 0.09343 0.09522 0.09580 0.11559 0.12156 0.12854 0.14894 0.15972 0.15996 0.15999 0.16000 0.16000 0.16003 0.16034 0.16143 0.16307 0.16372 0.18524 0.19313 0.21780 0.22516 0.23099 0.23427 0.23756 0.23861 0.24398 0.24849 0.24937 0.25001 0.25052 0.26366 0.28027 0.28297 0.28498 0.29531 0.30992 0.31449 0.31652 0.32012 0.32405 0.32446 0.32592 0.32603 0.32637 0.32721 0.32865 0.32905 0.33096 0.33109 0.33274 0.33860 0.33980 0.33991 0.34036 0.34149 0.34294 0.34759 0.34889 0.35004 0.36389 0.37716 0.38585 0.38812 0.39551 0.40776 0.41766 0.42899 0.43318 0.44858 0.45314 0.48035 0.49123 0.51048 0.59640 0.87323 RFO step: Lambda=-6.07340409D-07. 1 2 3 0.00165611 0.00000242 0.00000000 0.00000199 0.00000114 0.00000114 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 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 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 2.39302 2.69359 2.63993 1.92848 2.88847 2.65482 2.73425 2.92022 2.09966 2.09334 2.88513 2.70107 2.91400 2.09107 2.09517 2.91342 2.09879 2.09145 2.09067 2.09501 2.74073 2.71429 2.74257 2.71178 2.64300 2.06449 2.63500 2.06736 2.64643 2.07601 2.70493 2.87545 2.07308 2.93400 2.09344 2.09183 2.08802 2.08906 2.08837 2.89343 2.09013 2.07746 2.09008 2.25593 2.01974 2.00751 2.11710 2.09304 2.07296 1.98386 1.90415 1.91737 1.90510 1.90058 1.84783 2.13181 2.10505 2.04632 1.93461 1.91040 1.91411 1.93663 1.90026 1.86651 1.97262 1.90023 1.90422 1.90454 1.93124 1.84650 1.91162 1.93334 1.90892 1.92111 1.91789 1.87059 2.11201 2.11887 2.05226 2.06166 2.07250 2.14899 2.12443 2.08736 2.07140 2.06442 2.12890 2.08985 2.12978 2.07782 2.07553 2.14185 2.10843 2.03289 2.06002 2.12278 2.10015 2.10991 2.09328 2.07996 1.96484 1.91479 1.91852 1.89844 1.90388 1.86031 1.93476 1.93583 1.93788 1.89004 1.87764 1.88560 2.16819 2.13431 1.98068 1.94559 1.89190 1.94482 1.89654 1.88748 1.89645 3.12911 -0.00635 -0.01664 3.13109 -0.00322 3.13792 -3.14069 0.00045 -0.22733 1.90310 -2.36170 2.92807 -1.22468 0.79371 -0.01146 3.12805 3.11647 -0.02720 -3.13002 0.02171 0.02504 -3.10641 0.77648 2.91829 -1.32226 -1.35343 0.78838 2.83101 2.92009 -1.22128 0.82135 -0.30769 1.81165 -2.46412 2.83592 -1.32793 0.67948 0.00773 -3.13431 -3.13584 0.00530 -1.09390 3.06697 1.00894 3.06275 0.94044 -1.11759 1.01306 -1.10925 3.11591 0.84490 2.97455 -1.25247 -1.27200 0.85765 2.91381 2.98636 -1.16717 0.88899 -0.00340 -3.13726 3.12843 -0.00543 3.13973 0.00937 0.00794 -3.12241 3.13129 -0.01630 -0.01841 3.11719 -0.00243 3.13368 -3.13588 0.00023 -3.13320 0.01462 0.00884 -3.12653 -0.00255 -3.13584 3.12782 -0.00547 0.00788 -3.11081 -3.12845 0.03604 -0.00539 3.12795 3.11361 -0.03623 1.78718 -2.37935 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0.00048 0.00044 0.00042 0.00028 0.00024 0.00021 -0.00005 -0.00050 0.00052 0.00002 0.00025 0.00023 0.00025 0.00009 0.00003 -0.00011 0.00016 0.00013 -0.00003 0.00004 0.00000 0.00010 0.00001 -0.00004 0.00002 -0.00001 -0.00002 0.00013 -0.00020 -0.00001 0.00001 -0.00001 0.00010 -0.00003 0.00005 0.00012 0.00019 0.00029 0.00008 -0.00010 0.00001 0.00000 0.00009 0.00010 0.00010 0.00040 0.00009 -0.00003 0.00008 -0.00004 0.00046 -0.00042 -0.00026 0.00049 -0.00023 -0.00007 -0.00020 0.00034 0.00001 -0.00015 0.00008 0.00017 0.00003 -0.00020 0.00007 -0.00004 -0.00020 -0.00003 0.00001 0.00019 0.00000 -0.00018 0.00012 -0.00010 0.00004 0.00011 -0.00012 -0.00001 -0.00002 -0.00004 0.00003 0.00017 0.00004 0.00001 -0.00005 0.00019 0.00012 -0.00032 0.00011 -0.00045 0.00034 -0.00007 0.00020 -0.00014 -0.00003 -0.00003 0.00006 -0.00002 -0.00006 0.00008 -0.00005 0.00026 -0.00020 0.00002 0.00013 -0.00016 0.00034 -0.00040 -0.00024 0.00010 0.00001 0.00019 0.00005 -0.00005 0.00014 -0.00004 -0.00002 -0.00008 -0.00006 0.00072 -0.00066 -0.00039 0.00046 -0.00039 0.00011 0.00013 0.00011 -0.00200 -0.00186 -0.00218 -0.00204 -0.00028 0.00047 -0.00011 0.00065 -0.00082 -0.00100 -0.00082 -0.00052 -0.00070 -0.00053 0.00068 0.00031 0.00039 0.00001 -0.00021 -0.00006 0.00008 0.00023 0.00064 0.00063 0.00072 0.00094 0.00093 0.00102 0.00092 0.00090 0.00100 -0.00023 -0.00047 -0.00037 0.00014 -0.00010 0.00000 -0.00014 -0.00025 -0.00049 -0.00061 -0.00019 -0.00004 -0.00024 -0.00016 -0.00002 -0.00022 -0.00039 -0.00024 -0.00044 -0.00009 -0.00022 -0.00001 0.00019 0.00007 0.00027 0.00009 -0.00003 0.00017 -0.00006 0.00010 -0.00020 -0.00004 0.00013 0.00032 0.00027 0.00046 0.00007 -0.00006 -0.00010 -0.00023 -0.00022 -0.00061 -0.00005 -0.00044 0.00002 0.00016 0.00013 0.00027 -0.00026 0.00002 -0.00044 -0.00017 0.00025 -0.00008 0.00062 0.00029 -0.00001 -0.00028 0.00032 0.00005 0.00309 0.00316 0.00302 0.00275 0.00282 0.00268 -0.00014 -0.00009 -0.00004 0.00007 0.00012 0.00017 -0.00021 -0.00016 -0.00011 0.00091 0.00072 0.00053 0.00017 -0.00002 -0.00021 2.39297 2.69309 2.64045 1.92850 2.88871 2.65506 2.73449 2.92032 2.09969 2.09323 2.88528 2.70120 2.91398 2.09111 2.09517 2.91353 2.09881 2.09141 2.09069 2.09500 2.74071 2.71441 2.74238 2.71177 2.64301 2.06448 2.63511 2.06733 2.64648 2.07613 2.70512 2.87573 2.07316 2.93390 2.09345 2.09183 2.08810 2.08916 2.08847 2.89383 2.09022 2.07744 2.09016 2.25588 2.02019 2.00710 2.11684 2.09353 2.07273 1.98378 1.90396 1.91770 1.90511 1.90043 1.84791 2.13198 2.10508 2.04612 1.93468 1.91036 1.91390 1.93660 1.90027 1.86670 1.97263 1.90005 1.90434 1.90445 1.93128 1.84661 1.91150 1.93333 1.90890 1.92106 1.91792 1.87076 2.11204 2.11888 2.05221 2.06186 2.07262 2.14868 2.12453 2.08691 2.07174 2.06436 2.12910 2.08971 2.12975 2.07779 2.07559 2.14183 2.10837 2.03297 2.05998 2.12304 2.09995 2.10993 2.09341 2.07981 1.96517 1.91440 1.91829 1.89854 1.90389 1.86050 1.93482 1.93578 1.93802 1.89000 1.87762 1.88551 2.16814 2.13502 1.98002 1.94520 1.89236 1.94442 1.89664 1.88760 1.89656 3.12711 -0.00821 -0.01881 3.12905 -0.00351 3.13839 -3.14080 0.00110 -0.22815 1.90210 -2.36252 2.92756 -1.22537 0.79319 -0.01078 3.12835 3.11686 -0.02719 -3.13023 0.02165 0.02512 -3.10618 0.77712 2.91892 -1.32154 -1.35249 0.78931 2.83203 2.92101 -1.22037 0.82235 -0.30792 1.81118 -2.46449 2.83606 -1.32803 0.67948 0.00759 -3.13456 -3.13634 0.00470 -1.09409 3.06693 1.00870 3.06259 0.94042 -1.11781 1.01268 -1.10949 3.11547 0.84481 2.97434 -1.25249 -1.27181 0.85772 2.91408 2.98646 -1.16720 0.88916 -0.00346 -3.13715 3.12822 -0.00547 3.13986 0.00969 0.00822 -3.12195 3.13136 -0.01636 -0.01850 3.11696 -0.00266 3.13306 -3.13593 -0.00021 -3.13318 0.01478 0.00897 -3.12626 -0.00281 -3.13582 3.12737 -0.00564 0.00813 -3.11090 -3.12783 0.03633 -0.00540 3.12767 3.11393 -0.03618 1.79027 -2.37619 -0.33607 -1.32825 0.78849 2.82860 -1.05529 3.12762 1.03088 3.10214 1.00187 -1.09487 1.07918 -1.02109 -3.11783 2.09180 0.00499 -2.08125 -1.05010 -3.13691 1.06005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000230 0.000037 0.009059 0.001656 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.287557e-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 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 13 13 14 14 15 15 16 17 17 17 18 18 18 19 20 20 20 19 12 19 33 4 5 9 6 21 22 7 11 8 23 24 8 25 26 27 28 10 13 12 14 12 29 16 30 15 31 16 17 32 18 34 35 36 37 38 20 39 40 41 1.2663 1.4254 1.397 1.0205 1.5285 1.4049 1.4469 1.5453 1.1111 1.1077 1.5267 1.4293 1.542 1.1065 1.1087 1.5417 1.1106 1.1067 1.1063 1.1086 1.4503 1.4363 1.4513 1.435 1.3986 1.0925 1.3944 1.094 1.4004 1.0986 1.4314 1.5216 1.097 1.5526 1.1078 1.1069 1.1049 1.1055 1.1051 1.5311 1.1061 1.0993 1.106 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 12 12 19 4 4 5 3 3 3 6 6 21 3 3 7 4 4 4 8 8 23 5 5 5 8 8 25 6 6 6 7 7 27 3 3 10 9 9 12 5 5 12 2 2 10 9 9 16 10 10 15 14 14 16 13 13 15 15 15 15 18 18 34 17 17 17 36 36 37 1 1 2 19 19 19 39 39 40 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 19 33 33 5 9 9 6 21 22 21 22 22 7 11 11 8 23 24 23 24 24 8 25 26 25 26 26 7 27 28 27 28 28 10 13 13 12 14 14 12 29 29 10 11 11 16 30 30 15 31 31 16 17 17 15 32 32 18 34 35 34 35 35 36 37 38 37 38 38 2 20 20 39 40 41 40 41 41 129.2552 115.7223 115.0221 121.3011 119.9221 118.7721 113.6665 109.1 109.8571 109.1544 108.895 105.873 122.1438 120.6106 117.2455 110.8451 109.458 109.6702 110.9606 108.8769 106.9431 113.023 108.875 109.1038 109.1221 110.6518 105.7966 109.5276 110.7722 109.373 110.0713 109.8871 107.1768 121.009 121.4025 117.586 118.1247 118.7454 123.1283 121.7207 119.5967 118.6826 118.2826 121.9769 119.7396 122.0274 119.0504 118.9191 122.719 120.8043 116.476 118.0307 121.6262 120.33 120.889 119.9362 119.1731 112.5768 109.7095 109.9233 108.7725 109.0845 106.588 110.8538 110.915 111.0325 108.2915 107.5811 108.0366 124.2284 122.2869 113.4847 111.4741 108.3977 111.4299 108.6635 108.1445 108.6586 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 19 19 33 33 12 12 33 33 5 5 5 9 9 9 4 4 9 9 4 4 5 5 3 3 3 21 21 21 22 22 22 3 3 3 11 11 11 3 3 7 7 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 3 3 13 13 3 3 10 10 9 9 14 14 9 9 12 12 5 5 29 29 9 9 30 30 10 10 31 31 14 14 17 17 14 14 14 16 16 16 15 15 15 34 34 34 35 35 35 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 19 12 12 12 12 19 19 19 19 4 4 4 4 4 4 5 5 5 5 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 13 13 13 13 12 12 12 12 14 14 14 14 12 12 12 12 16 16 16 16 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 10 11 10 11 1 20 1 20 6 21 22 6 21 22 7 11 7 11 10 13 10 13 8 23 24 8 23 24 8 23 24 8 25 26 8 25 26 12 29 12 29 7 27 28 7 27 28 7 27 28 6 27 28 6 27 28 6 27 28 12 14 12 14 16 30 16 30 2 11 2 11 15 31 15 31 2 10 2 10 15 32 15 32 16 17 16 17 13 32 13 32 18 34 35 18 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 179.2846 -0.3638 -0.9531 179.3985 -0.1846 179.7894 -179.9482 0.0258 -13.0253 109.0396 -135.3153 167.7662 -70.1688 45.4763 -0.6568 179.224 178.5605 -1.5587 -179.3369 1.2441 1.4347 -177.9843 44.489 167.2059 -75.7601 -77.5458 45.1711 162.2051 167.309 -69.9741 47.0598 -17.6294 103.7999 -141.1838 162.486 -76.0847 38.9316 0.4429 -179.5826 -179.6707 0.3039 -62.6761 175.7246 57.808 175.4826 53.8833 -64.0332 58.0442 -63.5551 178.5284 48.4093 170.4294 -71.7614 -72.8803 49.1397 166.949 171.106 -66.8739 50.9353 -0.1948 -179.7515 179.2457 -0.311 179.8932 0.537 0.4551 -178.9012 179.4095 -0.934 -1.0546 178.6019 -0.1394 179.5464 -179.6726 0.0133 -179.5189 0.8377 0.5063 -179.1371 -0.1463 -179.6702 179.2108 -0.3131 0.4515 -178.2365 -179.247 2.0649 -0.309 179.2184 178.3967 -2.0758 102.3977 -136.3264 -19.4284 -76.2606 45.0153 161.9133 -60.4557 179.2048 59.0677 177.7356 57.3961 -62.741 61.8447 -58.4948 -178.6319 119.7988 0.2445 -119.2771 -60.1758 -179.7301 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 246.19869999999986 AuxInfo=1/0/N:18,20,17,8,6,7,4,16,13,14,11,19,15,5,3,9,10,12,2,1/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:41O1NC3CC3CCCC3C3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s5;s2s10s11;s9;s10;s14;s13s15;s15;s17;s1s2;s19;s4;s4;s6;s6;s7;s7;s8;s8;s11;s13;s14;s16;s2;s17;s17;s18;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.311037 0.000000 5.229865 4.269062 0.000000 6.627694 5.775180 1.506422 0.000000 4.156040 3.765058 1.381968 2.517908 0.000000 6.930562 6.553278 2.539152 1.534413 2.867805 0.000000 4.698641 4.947927 2.538018 2.983576 1.505709 2.514383 0.000000 6.192252 6.256074 2.896129 2.518447 2.538084 1.531502 1.532819 0.000000 5.315860 3.758245 1.439971 2.541512 2.438134 3.857558 3.847655 4.328908 0.000000 4.359206 2.468484 2.481431 3.849227 2.839978 5.006054 4.343368 5.198158 1.418950 0.000000 2.801164 2.457005 2.438317 3.830225 1.425894 4.283374 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0.51264 0.25669 0.51595 0.27502 0.51406 0.27942 0.50336 0.18537 0.52043 0.24006 0.52696 0.27934 0.51992 0.23934 0.49852 0.19701 0.51261 0.27736 0.51431 0.27951 0.51387 0.26163 0.51548 0.26366 0.51429 0.25805 0.50835 0.25097 0.50411 0.23248 0.50831 0.25067 -3.0401 1.2523 -0.0736 3.2887 -105.9144 -114.5798 -122.5229 12.9840 0.7716 0.4424 8.4247 -0.2408 -8.1839 12.9840 0.7716 0.4424 -3.2330 20.6268 -2.4517 -55.2377 7.6925 -3.1223 8.1966 -4.8600 -5.3773 0.2408 -4848.3400 -3730.3037 -254.8499 -53.2107 43.7380 167.9514 -18.9791 19.9258 -26.5424 -1448.2093 -889.9018 -687.6867 -14.6732 6.9283 -0.5355 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 0 246.19869999999986 AuxInfo=1/0/N:18,20,17,8,6,7,4,16,13,14,11,19,15,5,3,9,10,12,2,1/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:41O1NC3CC3CCCC3C3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s5;s2s10s11;s9;s10;s14;s13s15;s15;s17;s1s2;s19;s4;s4;s6;s6;s7;s7;s8;s8;s11;s13;s14;s16;s2;s17;s17;s18;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.354855 0.000000 5.361201 4.305427 0.000000 6.779131 5.833813 1.528511 0.000000 4.267853 3.784065 1.404872 2.557592 0.000000 7.074145 6.613074 2.573061 1.545315 2.901820 0.000000 4.830333 4.991568 2.566508 3.011353 1.526745 2.518741 0.000000 6.320137 6.289420 2.913631 2.541991 2.559099 1.542025 1.541717 0.000000 5.426846 3.784269 1.446901 2.576094 2.454380 3.909624 3.879007 4.346562 0.000000 4.441386 2.469492 2.521736 3.915938 2.870467 5.084285 4.395186 5.239221 1.450332 0.000000 2.909866 2.469685 2.462051 3.872755 1.429346 4.322876 2.524294 3.849449 2.829589 2.465001 0.000000 3.011781 1.425388 2.880150 4.408612 2.470085 5.226819 3.832484 5.010501 2.488816 1.451308 1.398613 0.000000 6.786282 4.938458 2.514420 2.959536 3.779205 4.478251 5.079719 5.235196 1.436338 2.468983 4.265265 3.788837 0.000000 5.212322 2.911523 3.817014 5.057823 4.304463 6.359496 5.829747 6.624919 2.482848 1.435011 3.797110 2.538099 2.805643 0.000000 6.605137 4.311887 4.337843 5.264321 5.167954 6.715175 6.674097 7.225722 2.890971 2.488563 4.953278 3.826276 2.458146 1.400428 0.000000 7.279014 5.150185 3.798120 4.352963 4.930385 5.869943 6.330996 6.596673 2.476217 2.849323 5.121257 4.300252 1.394384 2.427783 1.431388 0.000000 7.617107 5.263408 5.858993 6.742332 6.659950 8.210778 8.175187 8.745885 4.412188 3.886887 6.328196 5.089074 3.847018 2.551732 1.521621 2.562016 0.000000 8.384237 6.069471 6.586588 7.376778 7.422423 8.793405 8.912325 9.494098 5.187361 4.750249 7.127750 5.920258 4.539120 3.513609 2.557329 3.287689 1.552607 0.000000 1.266332 1.396990 5.307515 6.813408 4.480449 7.368031 5.384033 6.815186 5.032761 3.814523 3.051846 2.550166 6.271198 4.294241 5.692276 6.544370 6.560629 7.324271 0.000000 2.453442 2.449644 6.699183 8.222752 5.975025 8.859523 6.915142 8.341016 6.230450 4.874779 4.553416 3.840980 7.330175 4.958058 6.285182 7.359478 6.842757 7.538382 1.531138 0.000000 7.313744 6.291610 2.163866 1.111095 3.200041 2.179282 3.630021 2.927574 2.934911 4.286625 4.444966 4.890163 3.047149 5.309338 5.377512 4.370294 6.805254 7.586046 7.306898 8.684022 0.000000 7.432790 6.286361 2.171113 1.107749 3.353558 2.173431 3.912120 3.483977 2.779293 4.177601 4.552907 4.891067 2.743542 5.133485 5.119476 4.056720 6.519655 6.956047 7.358265 8.702719 1.770567 0.000000 8.143803 7.662772 3.505054 2.179833 3.962603 1.106546 3.491540 2.196150 4.738975 6.013321 5.390998 6.262223 5.067118 7.220639 7.432098 6.442083 8.893852 9.465105 8.441794 9.931490 2.416127 2.569634 0.000000 7.091590 6.710004 2.956729 2.184189 3.150304 1.108718 2.726852 2.171032 4.223289 5.304176 4.462943 5.376141 4.830780 6.571692 6.966195 6.177605 8.440451 8.854579 7.413052 8.889030 3.080711 2.425580 1.780100 0.000000 4.917904 5.277153 3.170340 3.563180 2.159064 2.859474 1.110633 2.175368 4.423906 4.866445 2.920713 4.219854 5.621261 6.280481 7.156384 6.849201 8.635243 9.215431 5.554655 7.060294 4.378006 4.258135 3.826894 2.620288 0.000000 4.422349 4.990975 3.376080 3.953730 2.159135 3.485532 1.106748 2.192113 4.552326 4.836132 2.666351 4.030984 5.825550 6.245076 7.209337 7.005101 8.675985 9.521665 5.148573 6.656147 4.396395 4.926684 4.352222 3.779199 1.768509 0.000000 6.905450 7.156058 3.980032 3.508096 3.503821 2.193604 2.184400 1.106337 5.422972 6.280437 4.688534 5.942755 6.302193 7.683029 8.309934 7.673243 9.831290 10.541672 7.543195 9.072966 3.881046 4.337011 2.511510 2.542119 2.444680 2.578980 0.000000 6.550395 6.440509 3.134209 2.760442 2.911065 2.177399 2.183753 1.108631 4.443187 5.337053 4.115435 5.178461 5.248744 6.664251 7.215781 6.571197 8.712070 9.606646 6.997031 8.493461 2.717574 3.812155 2.555595 3.087735 3.087060 2.476057 1.782548 0.000000 2.160495 2.689534 3.444809 4.742082 2.186091 4.924818 2.698799 4.181933 3.922048 3.450606 1.092480 2.148567 5.357661 4.681078 5.923564 6.187228 7.232678 8.023235 2.727866 4.251618 5.320420 5.479102 5.987847 4.998837 2.922342 2.471149 4.832390 4.481480 0.000000 7.608716 5.913397 2.735708 2.564674 4.129927 4.068634 5.205942 5.045043 2.187679 3.462743 4.908454 4.670903 1.094000 3.899399 3.441579 2.148602 4.709990 5.290770 7.203793 8.336719 2.499030 2.134614 4.449541 4.482134 5.751560 6.038167 6.058709 5.039983 5.985202 0.000000 4.950025 2.601577 4.723356 6.056021 4.981205 7.284418 6.475485 7.420578 3.488628 2.209247 4.191013 2.803968 3.903515 1.098577 2.130692 3.408283 2.706484 3.625044 3.857774 4.213632 6.327995 6.178952 8.192995 7.459179 6.879050 6.765681 8.449990 7.462775 4.895322 4.996957 0.000000 8.373570 6.222385 4.675393 4.966615 5.901064 6.488627 7.238888 7.349770 3.465707 3.946323 6.189768 5.397187 2.162061 3.420563 2.187054 1.097029 2.757831 3.262005 7.618742 8.378296 4.866986 4.518372 6.919858 6.810045 7.758839 7.954415 8.407189 7.289433 7.263853 2.470886 4.305760 0.000000 3.216224 1.020509 4.830329 6.335271 4.551363 7.274091 5.867376 7.086198 4.021911 2.581066 3.352746 2.082261 4.949708 2.473174 3.816990 4.878483 4.536764 5.333449 2.049151 2.485504 6.737115 6.674614 8.294333 7.381259 6.172579 5.934246 8.005744 7.198851 3.694882 6.000263 1.832528 5.893066 0.000000 8.442738 6.108395 6.323268 7.051199 7.233323 8.571596 8.719209 9.142410 4.903019 4.581128 7.022687 5.848011 4.117366 3.350107 2.163223 2.765237 1.107801 2.178263 7.413372 7.715205 6.949727 6.818736 9.153651 8.903199 9.269304 9.217055 10.241357 9.002189 7.961679 4.825519 3.599878 2.613073 5.415924 0.000000 7.280553 4.952439 6.338552 7.384339 6.951432 8.808767 8.475725 9.184073 4.913802 4.092428 6.404538 5.069556 4.611200 2.664202 2.165316 3.453540 1.106949 2.181696 6.137526 6.205574 7.458704 7.282367 9.560801 9.047128 8.942119 8.858268 10.265171 9.125105 7.201153 5.561915 2.370561 3.794240 4.096184 1.775594 0.000000 7.827647 5.593306 6.483179 7.385610 7.176419 8.706916 8.647499 9.363718 5.146292 4.555084 6.769375 5.557720 4.745722 3.397287 2.830380 3.694177 2.202921 1.104931 6.769927 6.935730 7.744547 6.979451 9.460964 8.654054 8.838064 9.250801 10.375079 9.581636 7.592333 5.569949 3.368562 3.909540 4.862160 3.103528 2.543112 0.000000 9.216771 6.901912 7.666912 8.451201 8.488638 9.883232 9.988311 10.577015 6.253744 5.760833 8.138415 6.884074 5.574756 4.449194 3.514259 4.266228 2.204113 1.105483 8.097524 8.145897 8.615329 8.023867 10.537267 9.955820 10.300824 10.568624 11.631243 10.659339 9.003131 6.293052 4.395459 4.097445 6.082200 2.511278 2.522688 1.791562 0.000000 8.915151 6.635512 6.455566 7.037825 7.438764 8.452095 8.874571 9.309592 5.124210 4.990819 7.348537 6.269398 4.253631 3.953364 2.822465 3.047876 2.205329 1.105117 7.942703 8.314729 7.241286 6.478263 9.033843 8.488462 9.157095 9.584408 10.338030 9.451881 8.309674 4.819354 4.322186 2.764111 6.015128 2.547442 3.107615 1.783206 1.788828 0.000000 3.182073 2.757370 6.965953 8.481470 6.361771 9.174808 7.386956 8.814202 6.376720 4.990725 4.982152 4.130670 7.378314 4.892899 6.144834 7.289413 6.566389 7.057067 2.192638 1.106050 9.014889 8.832465 10.257278 9.107986 7.434290 7.266497 9.566965 9.054470 4.800761 8.410608 4.068273 8.267486 2.539529 7.518609 5.921673 6.345526 7.613610 7.858636 0.000000 2.554678 3.366192 7.455483 8.958311 6.582120 9.456388 7.338235 8.809269 7.132107 5.833364 5.155626 4.673724 8.301668 6.024205 7.367301 8.406711 7.941792 8.619691 2.148361 1.099346 9.442236 9.495301 10.534212 9.457089 7.415452 6.956930 9.445209 8.980835 4.640009 9.278062 5.308948 9.439877 3.554404 8.809329 7.292296 7.987009 9.214760 9.393406 1.791683 0.000000 3.178806 2.760840 6.979149 8.499576 6.371209 9.255892 7.394847 8.737087 6.382113 4.990920 4.988619 4.135303 7.376410 4.879448 6.129380 7.279290 6.552015 7.390169 2.192060 1.106021 8.834692 8.998744 10.292235 9.398528 7.682916 7.108238 9.529768 8.760313 4.804923 8.407863 4.042136 8.253039 2.546449 7.329682 5.803989 6.910905 7.915609 8.236181 1.791241 1.791605 0.000000 0.3429754 0.2753162 0.1562373 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= 235 235 235 235 235 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 13203 NPrTT= 66913 LenC2= 11664 LenP2D= 37045. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.54D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 235 235 235 235 235 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -826.981635111888 -826.996815212102 -0.015180100215 -827.265321003915 -0.268505791813 -827.222271846048 0.043049157867 -827.399736253665 -0.177464407617 -827.416810719124 -0.017074465459 -827.417719799431 -0.000909080307 -827.417866137976 -0.000146338545 -827.417884960285 -0.000018822309 -827.417888816565 -0.000003856280 -827.417816171600 0.000072644964 -827.417816676933 -0.000000505333 -827.417816592177 0.000000084756 -827.417816857147 -0.000000264969 -827.417816868632 -0.000000011486 -827.417816868968 -0.000000000336 -827.417816869122 -0.000000000154 -827.417816869099 0.000000000023 -827.417816869097 0.000000000002 -827.417816869 19 8.239097979012e+02 -4.907270133157e+03 1.764338367203e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654466. IVT= 197228 IEndB= 197228 NGot= 939524096 MDV= 507043963 LenX= 507043963 LenY= 506984958 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.19607027e+00 4.92678310e-01 -2.89623450e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.070148777 -0.018639994 0.003730538 0.002559089 0.003828145 -0.000054491 -0.007192238 0.010643300 -0.000383549 0.001502954 0.010358413 0.000797484 0.000052030 -0.012697446 0.000300819 0.002780602 0.004846818 0.001141536 0.009790202 -0.003962576 0.000298201 0.007284165 -0.000578678 -0.000629472 0.006520260 0.010605308 0.000177290 -0.004891236 -0.015847716 0.000840437 0.018462368 -0.002490236 0.001016949 -0.020270834 -0.009161309 -0.000662945 0.018684434 0.001450080 0.001530944 0.013730904 -0.009810999 0.001132653 -0.010598369 0.010392411 -0.006169361 -0.013505012 -0.002430836 0.000025159 -0.005255444 -0.001655812 -0.009975635 -0.005594745 0.001639922 0.005534272 -0.064483678 0.025911497 -0.003589781 -0.004932997 -0.017208615 0.000021877 0.000728857 0.001921637 0.000557092 0.001788995 -0.000734884 -0.001235246 0.000043016 0.001297769 -0.000601619 -0.000260935 -0.001633229 0.000622890 0.000863156 0.000585566 -0.000627772 -0.001667485 0.000218031 0.001521921 0.000993936 -0.000393487 0.000484214 -0.001547321 0.001033288 -0.000751572 -0.004004884 0.003475206 -0.000386609 -0.000154579 0.001982715 -0.000948018 -0.007059569 -0.000750612 -0.001140813 -0.002491186 0.004622560 -0.000727231 0.005081509 -0.005661559 0.000332985 0.000604056 0.000316128 0.002076307 0.001062261 -0.000324584 0.001835399 0.001823040 -0.004498191 0.002831690 -0.007044534 0.000421645 -0.000182598 0.002071420 0.004883268 0.001662186 -0.003861238 0.002821485 0.003807093 0.001676801 0.002548455 0.000049022 -0.003436548 0.002677115 -0.004262245 0.070148777 0.010691289 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -827.428081473822 -827.428116827355 -0.000035353533 -827.428116661479 0.000000165876 -827.428116891198 -0.000000229718 -827.428116924112 -0.000000032914 -827.428116926920 -0.000000002809 -827.428116927458 -0.000000000538 -827.428116927480 -0.000000000022 -827.428116927489 -0.000000000009 -827.428116927 9 8.231276245707e+02 -4.875504049704e+03 1.748859112601e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654466. IVT= 197228 IEndB= 197228 NGot= 939524096 MDV= 507043963 LenX= 507043963 LenY= 506984958 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= 29403 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.736464 -14.040383 -10.006847 -9.947523 -9.918018 -9.914221 -9.911348 -9.908499 -9.905212 -9.903825 -9.903493 -9.902994 -9.902453 -9.902332 -9.894287 -9.889571 -9.889405 -9.889341 -9.887631 -9.887320 -0.949098 -0.862327 -0.792119 -0.761545 -0.729508 -0.711782 -0.688937 -0.677025 -0.673583 -0.641743 -0.640098 -0.583307 -0.575562 -0.561330 -0.541425 -0.539223 -0.511518 -0.500678 -0.472371 -0.450205 -0.433822 -0.427321 -0.417323 -0.408729 -0.406889 -0.395779 -0.387606 -0.379362 -0.376046 -0.373734 -0.361416 -0.361099 -0.358792 -0.346872 -0.343161 -0.337008 -0.335193 -0.332292 -0.325539 -0.315199 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2.183691 2.324144 2.198492 2.052587 2.300109 1.752890 2.039050 2.029584 2.433882 2.734617 2.464267 2.306046 1.891595 1.862666 2.197106 1.742368 1.852559 2.564426 2.391847 1.970916 2.477130 2.688886 1.828881 2.515286 2.706588 2.457542 2.475762 2.632271 2.335362 2.446611 2.473375 2.270109 2.462074 2.421287 2.832934 2.571611 2.629098 2.830919 2.619089 2.939740 2.918895 3.002621 2.978305 2.905422 2.977561 3.017983 2.919772 2.791797 2.857332 2.583774 2.732924 2.575095 2.616679 2.580962 2.668216 2.783337 2.671800 2.685038 2.646367 2.658204 2.814313 2.927481 2.753890 2.943063 3.195832 3.110855 2.745705 3.006769 2.890843 2.722302 2.865990 2.851075 3.315814 2.874978 2.832223 3.432499 3.004817 4.946987 57.411959 57.406061 57.412772 57.418551 57.406984 57.402939 57.386962 57.408476 57.409569 57.398733 57.396110 57.376333 57.392222 57.401395 57.399606 57.398700 57.391610 57.387926 80.072427 105.845829 8.231276245707D+02 PT3108.600S 2017-12-21T10:10:40.000+01:00 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 41 O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.221174 -0.472002 0.037542 -0.513289 0.385049 -0.427639 -0.551088 -0.427095 0.265363 0.196919 -0.617683 0.269044 -0.415061 -0.588147 0.544835 -0.460835 -0.555259 -0.687974 0.224952 -0.823247 0.221560 0.210287 0.207003 0.206031 0.221632 0.230674 0.209039 0.206524 0.311271 0.239510 0.193703 0.240742 0.304473 0.210032 0.206179 0.224500 0.220851 0.227664 0.240679 0.263414 0.241020 0.00000 -9.91422 -9.91135 -9.90850 -9.90521 -9.90382 -9.90349 -9.90299 -9.90245 -9.90233 -9.89429 -9.88957 -9.88941 -9.88934 -9.88763 -9.88732 -0.94910 -0.86233 -0.79212 -0.76155 -0.72951 -0.71178 -0.68894 -0.67703 -0.67358 -0.64174 -0.64010 -0.58331 -0.57556 -0.56133 -0.54143 -0.53922 -0.51152 -0.50068 -0.47237 -0.45020 -0.43382 -0.42732 -0.41732 -0.40873 -0.40689 -0.39578 -0.38761 -0.37936 -0.37605 -0.37373 -0.36142 -0.36110 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N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 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 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13252 0.85920 0.97297 0.86346 1.05644 1.30649 1.01544 0.23135 0.43046 0.38957 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O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.257898 -0.445153 0.039838 -0.510616 0.377916 -0.424507 -0.547963 -0.417179 0.257556 0.210373 -0.634748 0.275011 -0.424380 -0.587706 0.528389 -0.443718 -0.547306 -0.675094 0.209402 -0.805417 0.218600 0.217520 0.207259 0.204467 0.219029 0.233851 0.207080 0.204142 0.310815 0.244581 0.190983 0.233892 0.312261 0.210799 0.204694 0.222102 0.217332 0.224202 0.235370 0.268366 0.235858 0.00000 -1.25215981e+00 7.03111291e-01 -2.59172392e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1827 1.7871 -0.0659 3.6507 -105.0722 -117.0516 -123.1092 14.3028 1.0160 0.3438 10.0055 -1.9740 -8.0316 14.3028 1.0160 0.3438 -5.8085 42.7403 -2.6880 -60.4264 11.4964 -2.8229 7.2911 -2.8737 -6.0583 0.6158 -4939.1561 -3891.0124 -256.9917 -58.0570 42.6533 192.0046 -31.7436 16.8256 -36.3865 -1484.4228 -914.7014 -705.1652 -19.0042 7.5420 -1.4059 0 -827.4281169 7.919E-9 6.54E-5 7.4388574,-1.4675938,-5.9712636,10.6337802,0.7553774,0.2555779 C01 [X(C18H21N1O1)] -1.2521598 0.7031113 -0.0259172 @ -0.000000640 0.000076368 -0.000044647 0.000000617 0.000457625 -0.000031941 -0.000061910 0.000111359 -0.000004972 0.000008544 0.000065157 0.000057430 0.000051985 -0.000022001 -0.000009944 0.000045870 -0.000019820 0.000035333 0.000049625 -0.000069967 0.000015522 0.000035228 0.000030667 -0.000029761 -0.000052413 -0.000091337 0.000013227 0.000047460 -0.000023611 -0.000009805 -0.000067586 -0.000019306 0.000020848 -0.000163301 -0.000165105 -0.000009203 0.000029379 0.000037394 0.000010255 0.000094282 -0.000032255 0.000006671 0.000016049 -0.000056720 -0.000051077 0.000008488 0.000044167 0.000020641 -0.000133511 0.000035631 0.000043440 0.000024516 -0.000005179 -0.000054139 0.000202828 -0.000190386 0.000094562 -0.000123659 -0.000117461 -0.000046809 0.000008504 -0.000020872 -0.000015321 0.000041433 -0.000004092 -0.000021379 0.000001464 0.000002878 -0.000007813 -0.000029037 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AuxInfo=1/0/N:18,20,17,8,6,7,4,16,13,14,11,19,15,5,3,9,10,12,2,1/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:41O1NC3CC3CCCC3C3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s5;s2s10s11;s9;s10;s14;s13s15;s15;s17;s1s2;s19;s4;s4;s6;s6;s7;s7;s8;s8;s11;s13;s14;s16;s2;s17;s17;s18;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000231524 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C18H21NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.19869999999986 0 1 AuxInfo=1/0/N:18,20,17,8,6,7,4,16,13,14,11,19,15,5,3,9,10,12,2,1/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:41O1NC3CC3CCCC3C3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s5;s2s10s11;s9;s10;s14;s13s15;s15;s17;s1s2;s19;s4;s4;s6;s6;s7;s7;s8;s8;s11;s13;s14;s16;s2;s17;s17;s18;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26460.inp" -scrdir="/scratch/" chk=000231524-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 000231524 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000540 0.000112 0.134719 0.026947 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.329562e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1476.0892119047 242 564 242 72 72 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 41 41 41 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 0 246.19869999999986 AuxInfo=1/0/N:18,20,17,8,6,7,4,16,13,14,11,19,15,5,3,9,10,12,2,1/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:41O1NC3CC3CCCC3C3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s5;s2s10s11;s9;s10;s14;s13s15;s15;s17;s1s2;s19;s4;s4;s6;s6;s7;s7;s8;s8;s11;s13;s14;s16;s2;s17;s17;s18;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.354855 0.000000 5.361201 4.305427 0.000000 6.779131 5.833812 1.528510 0.000000 4.267852 3.784064 1.404873 2.557592 0.000000 7.074145 6.613074 2.573061 1.545315 2.901821 0.000000 4.830333 4.991568 2.566508 3.011353 1.526745 2.518741 0.000000 6.320137 6.289419 2.913631 2.541992 2.559099 1.542025 1.541716 0.000000 5.426847 3.784269 1.446901 2.576094 2.454381 3.909624 3.879008 4.346562 0.000000 4.441385 2.469492 2.521736 3.915938 2.870466 5.084285 4.395186 5.239221 1.450333 0.000000 2.909866 2.469684 2.462051 3.872755 1.429345 4.322876 2.524294 3.849449 2.829589 2.465000 0.000000 3.011781 1.425387 2.880151 4.408612 2.470085 5.226819 3.832484 5.010501 2.488816 1.451307 1.398613 0.000000 6.786283 4.938458 2.514420 2.959535 3.779206 4.478251 5.079720 5.235196 1.436338 2.468984 4.265265 3.788838 0.000000 5.212323 2.911523 3.817014 5.057823 4.304463 6.359496 5.829747 6.624919 2.482848 1.435011 3.797110 2.538099 2.805643 0.000000 6.605136 4.311887 4.337843 5.264320 5.167954 6.715175 6.674096 7.225722 2.890971 2.488563 4.953277 3.826275 2.458146 1.400427 0.000000 7.279014 5.150184 3.798120 4.352963 4.930385 5.869943 6.330996 6.596673 2.476216 2.849324 5.121256 4.300252 1.394384 2.427783 1.431387 0.000000 7.617107 5.263407 5.858993 6.742332 6.659950 8.210777 8.175187 8.745884 4.412187 3.886887 6.328196 5.089074 3.847018 2.551731 1.521621 2.562015 0.000000 8.384237 6.069471 6.586589 7.376778 7.422423 8.793406 8.912325 9.494098 5.187361 4.750249 7.127750 5.920258 4.539121 3.513609 2.557330 3.287689 1.552607 0.000000 1.266333 1.396990 5.307515 6.813408 4.480448 7.368031 5.384033 6.815186 5.032761 3.814522 3.051846 2.550165 6.271198 4.294241 5.692275 6.544369 6.560628 7.324270 0.000000 2.453441 2.449645 6.699183 8.222752 5.975024 8.859523 6.915142 8.341015 6.230451 4.874779 4.553416 3.840980 7.330176 4.958058 6.285182 7.359478 6.842757 7.538382 1.531138 0.000000 7.313744 6.291609 2.163866 1.111095 3.200042 2.179283 3.630022 2.927575 2.934911 4.286625 4.444966 4.890164 3.047148 5.309338 5.377511 4.370294 6.805254 7.586046 7.306898 8.684022 0.000000 7.432790 6.286360 2.171113 1.107748 3.353558 2.173430 3.912119 3.483977 2.779292 4.177600 4.552907 4.891067 2.743542 5.133485 5.119475 4.056720 6.519655 6.956047 7.358265 8.702719 1.770566 0.000000 8.143803 7.662772 3.505053 2.179833 3.962604 1.106545 3.491540 2.196150 4.738975 6.013320 5.390998 6.262223 5.067118 7.220638 7.432097 6.442083 8.893851 9.465105 8.441794 9.931490 2.416127 2.569633 0.000000 7.091590 6.710004 2.956729 2.184189 3.150305 1.108718 2.726853 2.171032 4.223289 5.304176 4.462944 5.376141 4.830780 6.571692 6.966195 6.177605 8.440450 8.854579 7.413052 8.889030 3.080712 2.425580 1.780100 0.000000 4.917903 5.277152 3.170340 3.563180 2.159064 2.859474 1.110634 2.175368 4.423907 4.866444 2.920712 4.219854 5.621261 6.280481 7.156384 6.849201 8.635243 9.215431 5.554655 7.060293 4.378006 4.258135 3.826894 2.620289 0.000000 4.422349 4.990975 3.376080 3.953730 2.159135 3.485532 1.106747 2.192112 4.552326 4.836132 2.666351 4.030985 5.825550 6.245076 7.209337 7.005101 8.675985 9.521666 5.148573 6.656147 4.396395 4.926683 4.352222 3.779198 1.768509 0.000000 6.905449 7.156058 3.980032 3.508096 3.503821 2.193604 2.184399 1.106337 5.422972 6.280437 4.688534 5.942755 6.302193 7.683029 8.309933 7.673243 9.831290 10.541672 7.543195 9.072965 3.881047 4.337010 2.511511 2.542119 2.444680 2.578979 0.000000 6.550395 6.440509 3.134209 2.760442 2.911065 2.177399 2.183753 1.108631 4.443188 5.337053 4.115435 5.178461 5.248744 6.664251 7.215781 6.571197 8.712070 9.606646 6.997031 8.493461 2.717574 3.812155 2.555595 3.087735 3.087061 2.476057 1.782549 0.000000 2.160495 2.689534 3.444809 4.742082 2.186090 4.924818 2.698798 4.181932 3.922048 3.450606 1.092480 2.148567 5.357662 4.681078 5.923564 6.187228 7.232678 8.023236 2.727867 4.251618 5.320420 5.479102 5.987847 4.998837 2.922341 2.471149 4.832389 4.481480 0.000000 7.608716 5.913397 2.735708 2.564674 4.129928 4.068634 5.205943 5.045044 2.187678 3.462743 4.908454 4.670904 1.094000 3.899399 3.441578 2.148602 4.709989 5.290770 7.203793 8.336719 2.499030 2.134615 4.449541 4.482135 5.751560 6.038167 6.058710 5.039983 5.985202 0.000000 4.950025 2.601578 4.723356 6.056020 4.981205 7.284418 6.475485 7.420577 3.488627 2.209247 4.191012 2.803968 3.903515 1.098577 2.130692 3.408282 2.706483 3.625044 3.857773 4.213633 6.327995 6.178952 8.192995 7.459179 6.879050 6.765682 8.449990 7.462775 4.895323 4.996957 0.000000 8.373570 6.222385 4.675393 4.966615 5.901064 6.488627 7.238888 7.349769 3.465706 3.946324 6.189767 5.397187 2.162061 3.420563 2.187054 1.097029 2.757831 3.262006 7.618742 8.378297 4.866986 4.518372 6.919857 6.810045 7.758838 7.954415 8.407189 7.289433 7.263854 2.470886 4.305759 0.000000 3.216224 1.020510 4.830329 6.335271 4.551363 7.274091 5.867376 7.086198 4.021911 2.581066 3.352746 2.082261 4.949709 2.473174 3.816989 4.878483 4.536764 5.333449 2.049151 2.485505 6.737115 6.674614 8.294333 7.381259 6.172579 5.934247 8.005744 7.198851 3.694883 6.000263 1.832528 5.893066 0.000000 8.442738 6.108395 6.323269 7.051199 7.233323 8.571596 8.719209 9.142411 4.903019 4.581129 7.022687 5.848011 4.117366 3.350107 2.163224 2.765237 1.107801 2.178263 7.413372 7.715206 6.949728 6.818737 9.153651 8.903200 9.269304 9.217056 10.241357 9.002189 7.961680 4.825519 3.599878 2.613074 5.415924 0.000000 7.280553 4.952439 6.338551 7.384338 6.951432 8.808767 8.475725 9.184072 4.913801 4.092428 6.404537 5.069556 4.611200 2.664202 2.165316 3.453540 1.106949 2.181696 6.137525 6.205574 7.458703 7.282367 9.560800 9.047128 8.942119 8.858268 10.265171 9.125105 7.201153 5.561914 2.370560 3.794240 4.096183 1.775594 0.000000 7.827647 5.593305 6.483179 7.385610 7.176419 8.706916 8.647499 9.363718 5.146291 4.555084 6.769374 5.557719 4.745722 3.397287 2.830381 3.694177 2.202921 1.104931 6.769926 6.935730 7.744547 6.979451 9.460964 8.654054 8.838064 9.250801 10.375078 9.581636 7.592333 5.569949 3.368562 3.909541 4.862160 3.103528 2.543112 0.000000 9.216771 6.901912 7.666912 8.451201 8.488638 9.883232 9.988310 10.577015 6.253744 5.760833 8.138414 6.884074 5.574755 4.449193 3.514259 4.266228 2.204113 1.105482 8.097523 8.145897 8.615329 8.023867 10.537266 9.955820 10.300823 10.568624 11.631242 10.659339 9.003132 6.293051 4.395459 4.097445 6.082199 2.511277 2.522688 1.791562 0.000000 8.915152 6.635512 6.455567 7.037826 7.438765 8.452095 8.874572 9.309593 5.124210 4.990820 7.348538 6.269399 4.253632 3.953364 2.822465 3.047876 2.205329 1.105118 7.942702 8.314730 7.241286 6.478264 9.033843 8.488462 9.157095 9.584408 10.338030 9.451882 8.309675 4.819354 4.322187 2.764112 6.015129 2.547442 3.107615 1.783207 1.788828 0.000000 3.182073 2.757371 6.965953 8.481469 6.361771 9.174808 7.386956 8.814202 6.376721 4.990724 4.982152 4.130669 7.378314 4.892899 6.144833 7.289413 6.566388 7.057067 2.192638 1.106051 9.014889 8.832465 10.257278 9.107986 7.434290 7.266498 9.566964 9.054470 4.800761 8.410608 4.068274 8.267486 2.539530 7.518609 5.921673 6.345525 7.613610 7.858636 0.000000 2.554678 3.366192 7.455483 8.958310 6.582120 9.456387 7.338235 8.809268 7.132107 5.833364 5.155626 4.673724 8.301668 6.024205 7.367300 8.406711 7.941792 8.619691 2.148361 1.099345 9.442236 9.495300 10.534211 9.457089 7.415452 6.956930 9.445208 8.980835 4.640009 9.278061 5.308948 9.439877 3.554404 8.809329 7.292296 7.987008 9.214759 9.393406 1.791683 0.000000 3.178807 2.760841 6.979149 8.499576 6.371209 9.255892 7.394847 8.737087 6.382113 4.990920 4.988619 4.135302 7.376411 4.879448 6.129380 7.279290 6.552014 7.390168 2.192060 1.106022 8.834692 8.998744 10.292236 9.398528 7.682916 7.108239 9.529768 8.760313 4.804924 8.407863 4.042136 8.253039 2.546449 7.329682 5.803988 6.910904 7.915609 8.236181 1.791242 1.791605 0.000000 C18H21NO 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 0 246.19869999999986 AuxInfo=1/0/N:18,20,17,8,6,7,4,16,13,14,11,19,15,5,3,9,10,12,2,1/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:41O1NC3CC3CCCC3C3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s5;s2s10s11;s9;s10;s14;s13s15;s15;s17;s1s2;s19;s4;s4;s6;s6;s7;s7;s8;s8;s11;s13;s14;s16;s2;s17;s17;s18;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3429754 0.2753162 0.1562373 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= 13203 NPrTT= 66913 LenC2= 11664 LenP2D= 37045. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.54D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 235 235 235 235 235 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -827.004765885718 -826.966542654489 0.038223231229 -827.255910478715 -0.289367824226 -827.243541885136 0.012368593579 -827.389064658740 -0.145522773604 -827.426627072615 -0.037562413874 -827.427592807866 -0.000965735252 -827.427858228373 -0.000265420506 -827.427872730854 -0.000014502481 -827.427876276020 -0.000003545167 -827.428151586940 -0.000275310920 -827.428156592227 -0.000005005287 -827.428154803293 0.000001788935 -827.428156829679 -0.000002026387 -827.428156898461 -0.000000068781 -827.428156899751 -0.000000001290 -827.428156899961 -0.000000000211 -827.428156900031 -0.000000000070 -827.428156899985 0.000000000046 -827.428156900 19 8.231274801355e+02 -4.875503727626e+03 1.748858878686e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 197632 IEndB= 197632 NGot= 402653184 MDV= 402530999 LenX= 402530999 LenY= 402471994 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652528 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= 780000000 NMat= 126 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= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 6.21D+02 1.67D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 1.93D+02 2.26D+00. 123 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 5.65D-01 5.43D-02. 123 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 2.45D-04 1.04D-03. 69 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 3.09D-08 1.91D-05. 7 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 2.84D-12 1.61D-07. 2 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 3.17D-15 4.02D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-15 Solved reduced A of dimension 570 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 283.936 -9.607 259.868 -5.609 3.446 113.452 512.342 -47.000 503.769 -21.760 14.395 187.652 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5225S Wed Jan 3 10:09:54 2018 -18.73648 -14.04039 -10.00685 -9.94753 -9.91802 -9.91422 -9.91135 -9.90850 -9.90521 -9.90381 -9.90349 -9.90300 -9.90246 -9.90234 -9.89429 -9.88957 -9.88941 -9.88934 -9.88763 -9.88733 -0.94910 -0.86233 -0.79212 -0.76155 -0.72951 -0.71178 -0.68894 -0.67702 -0.67359 -0.64174 -0.64010 -0.58331 -0.57556 -0.56133 -0.54143 -0.53922 -0.51152 -0.50068 -0.47238 -0.45021 -0.43382 -0.42732 -0.41732 -0.40873 -0.40689 -0.39578 -0.38760 -0.37936 -0.37604 -0.37373 -0.36142 -0.36110 -0.35879 -0.34687 -0.34316 -0.33701 -0.33519 -0.33229 -0.32554 -0.31520 -0.30776 -0.29608 -0.29401 -0.28737 -0.27881 -0.26772 -0.26652 -0.25136 -0.22827 -0.20872 -0.20155 -0.17366 -0.06646 -0.03713 -0.03150 0.01654 0.03773 0.05027 0.08802 0.09386 0.09900 0.10047 0.10403 0.11029 0.11874 0.12271 0.12649 0.13220 0.13622 0.14705 0.14857 0.15221 0.15604 0.16084 0.16280 0.16963 0.17446 0.17832 0.17972 0.18640 0.18998 0.19405 0.19784 0.19872 0.21303 0.21492 0.21812 0.22850 0.23122 0.23378 0.24089 0.24754 0.25395 0.26149 0.26608 0.27082 0.27175 0.27846 0.28197 0.28623 0.28938 0.29300 0.30008 0.30504 0.30986 0.31730 0.32810 0.33225 0.34026 0.34263 0.34941 0.35886 0.36818 0.37171 0.37732 0.37964 0.38654 0.39144 0.39460 0.39983 0.40527 0.40667 0.42016 0.42342 0.43146 0.44243 0.44650 0.44944 0.45706 0.47372 0.48208 0.48724 0.50285 0.51039 0.51562 0.52496 0.53498 0.54186 0.54457 0.56866 0.57311 0.58091 0.58950 0.60571 0.61999 0.63803 0.64128 0.65199 0.66230 0.67349 0.68644 0.70439 0.76377 0.77319 0.77703 0.79321 0.81868 0.84801 0.85009 0.86095 0.89261 0.90501 0.91600 0.94422 0.94764 0.94965 0.95769 0.97678 0.98614 0.99392 1.00730 1.02866 1.04697 1.04991 1.07361 1.07863 1.08913 1.09226 1.10173 1.11935 1.12017 1.12667 1.13072 1.14483 1.17837 1.18232 1.19236 1.19790 1.22341 1.24079 1.25827 1.26766 1.29079 1.33576 1.35830 1.38571 1.39484 1.44006 1.45361 1.45424 1.50999 1.70581 22.30613 22.41511 22.49465 22.55054 22.56326 22.60304 22.60974 22.62558 22.63891 22.64947 22.66241 22.68853 22.69009 22.73120 22.75320 22.78356 22.80469 22.85028 31.49967 41.54941 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 O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.257826 -0.445028 0.039739 -0.510611 0.378360 -0.424595 -0.547933 -0.417151 0.257404 0.210502 -0.634834 0.274814 -0.424482 -0.587711 0.528517 -0.443919 -0.547041 -0.675164 0.209225 -0.805383 0.218598 0.217537 0.207288 0.204500 0.219004 0.233845 0.207069 0.204142 0.310852 0.244594 0.191001 0.233910 0.312234 0.210719 0.204620 0.222093 0.217327 0.224190 0.235370 0.268363 0.235859 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 O N C C C C C C C C C C C C C C C C C C -0.257826 -0.132793 0.039739 -0.074476 0.378360 -0.012807 -0.095083 -0.005940 0.257404 0.210502 -0.323982 0.274814 -0.179888 -0.396710 0.528517 -0.210009 -0.131702 -0.011554 0.209225 -0.065791 0.00000 1.19672692e+00 -7.92714864e-01 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