Gaussian 09 GINC-KIMIK2101 CBGUSER 000010610 EM64L-G09RevD.01 17-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 336.27989999999977 0 1 AuxInfo=1/0/N:24,25,20,21,22,23,12,13,16,17,11,14,18,19,7,8,9,10,15,6,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:47SOOO1NNC3C3C3C3CC3C3CC3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s1s7;s1s8;s6;s7;s8;s2s11;s3s4s5;s9;s10;s2;s3s18;s12;s13;s16s20;s17s21;s6;s6;s11;s11;s14;s14;s12;s13;s16;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3408.inp" -scrdir="/scratch/" chk=000010610.chk nprocshared=8 mem=21GB #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 000010610 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 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 10 11 11 11 12 12 13 13 14 14 16 16 17 17 18 18 18 19 19 20 20 21 21 22 23 24 24 24 25 25 25 9 10 14 18 15 19 15 7 8 15 11 24 25 9 12 10 13 16 17 14 26 27 20 30 21 31 28 29 22 32 23 33 19 34 35 36 37 22 38 23 39 40 41 42 43 44 45 46 47 1.7758 1.7736 1.4207 1.4225 1.3745 1.4331 1.23 1.4462 1.4452 1.421 1.4553 1.4649 1.465 1.4064 1.4083 1.4046 1.4093 1.4051 1.4048 1.5204 1.0979 1.0986 1.3977 1.0866 1.397 1.087 1.0969 1.0943 1.3909 1.0881 1.3915 1.088 1.5166 1.0962 1.0955 1.096 1.0953 1.3872 1.0862 1.3874 1.0862 1.0856 1.0856 1.097 1.0943 1.0961 1.0958 1.096 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 9 14 15 7 7 8 11 11 24 5 5 9 5 5 10 1 1 7 1 1 8 6 6 6 14 14 26 7 7 20 8 8 21 2 2 2 11 11 28 3 3 4 9 9 22 10 10 23 2 2 2 19 19 34 3 3 3 18 18 36 12 12 22 13 13 23 16 16 20 17 17 21 6 6 6 42 42 43 6 6 6 45 45 46 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 10 18 19 8 15 15 24 25 25 9 12 12 10 13 13 7 16 16 8 17 17 14 26 27 26 27 27 20 30 30 21 31 31 11 28 29 28 29 29 4 5 5 22 32 32 23 33 33 19 34 35 34 35 35 18 36 37 36 37 37 22 38 38 23 39 39 20 40 40 21 41 41 42 43 44 43 44 44 45 46 47 46 47 47 98.5657 111.4933 116.5873 116.6141 120.7283 122.6575 110.721 110.709 110.1758 121.9658 120.6028 117.4266 122.2708 120.1541 117.5217 121.9081 117.3483 120.6896 121.776 117.602 120.5981 110.673 110.2473 111.9437 108.2775 109.6276 105.9035 121.6517 121.3907 116.9003 121.6399 121.6796 116.5603 108.7443 109.5219 107.1541 110.3896 111.8982 109.0582 121.0041 113.2037 125.5798 120.6374 120.8437 118.5188 120.658 120.8251 118.5164 109.047 108.906 109.9433 109.6305 109.873 109.4232 109.0394 108.5293 109.5816 109.7787 109.9627 109.9228 120.0675 119.8781 120.0521 119.9711 119.9181 120.1041 119.5119 120.2135 120.2735 119.5574 120.192 120.2458 110.3068 111.9164 112.4925 104.7819 107.5769 109.3978 110.5262 112.1405 110.614 108.3824 106.5496 108.4323 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 9 9 18 18 18 14 14 14 19 19 15 15 15 8 8 15 15 7 7 15 15 7 7 8 8 24 24 24 25 25 25 11 11 11 25 25 25 11 11 11 24 24 24 5 5 12 12 5 5 9 9 5 5 13 13 5 5 10 10 1 1 7 7 1 1 8 8 6 6 6 26 26 26 27 27 27 7 7 30 30 8 8 31 31 9 9 32 32 10 10 33 33 2 2 2 34 34 34 35 35 35 12 12 38 38 13 13 39 39 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 9 9 10 10 14 14 14 18 18 18 15 15 19 19 19 7 7 7 7 8 8 8 8 15 15 15 15 11 11 11 11 11 11 24 24 24 24 24 24 25 25 25 25 25 25 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 16 16 16 16 17 17 17 17 14 14 14 14 14 14 14 14 14 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 19 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 7 16 8 17 11 28 29 19 34 35 4 5 18 36 37 9 12 9 12 10 13 10 13 3 4 3 4 14 26 27 14 26 27 42 43 44 42 43 44 45 46 47 45 46 47 1 16 1 16 20 30 20 30 1 17 1 17 21 31 21 31 22 32 22 32 23 33 23 33 2 28 29 2 28 29 2 28 29 22 38 22 38 23 39 23 39 20 40 20 40 21 41 21 41 3 36 37 3 36 37 3 36 37 16 40 16 40 17 41 17 41 29.7126 -152.9445 -29.5469 152.219 179.9986 -59.293 58.8721 179.0341 59.4354 -60.4459 -0.0045 174.9844 179.9994 60.4478 -59.5966 -33.4968 145.6899 146.4059 -34.4074 33.7271 -143.5473 -146.1736 36.552 -174.6079 0.1103 5.2889 -179.993 59.2735 179.0398 -63.3478 -178.2306 -58.4643 59.1481 171.2494 -72.5112 51.1349 48.4434 164.6828 -71.6711 58.8002 -62.2562 176.5619 -178.3868 60.5568 -60.625 -2.062 -179.3174 178.7267 1.4713 179.6601 -3.1763 -1.1172 176.0463 1.7662 179.9482 179.1087 -2.7093 179.7463 3.8693 2.345 -173.5321 -178.2645 1.6428 -0.8875 179.0199 179.6618 -0.6123 1.4058 -178.8683 179.2588 59.0866 -62.5715 58.317 -61.8553 176.4867 -56.781 -176.9532 61.3888 0.1523 179.6124 -177.1327 2.3274 -0.626 -179.6828 175.4518 -3.6051 -0.1196 -179.7363 179.9709 0.3542 0.3912 179.5893 -179.3409 -0.1428 -60.8754 57.8985 178.9551 58.2733 177.0472 -61.8962 178.5614 -62.6647 58.3919 0.4828 -179.9007 -178.9763 0.6402 -0.7768 -179.9744 178.2783 -0.9193 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 254 282 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 47 47 47 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= 19701 NPrTT= 99380 LenC2= 15818 LenP2D= 47956. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 5.21D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Using GEDIIS/GDIIS optimizer. local minimum Step number 47 out of a maximum of 254 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00136 0.00282 0.00475 0.00525 0.00739 0.00759 0.00835 0.01101 0.01306 0.01488 0.01702 0.01731 0.01788 0.01876 0.01934 0.02049 0.02070 0.02090 0.02110 0.02119 0.02156 0.02184 0.02189 0.02205 0.02220 0.02228 0.02236 0.02432 0.02643 0.02947 0.04402 0.04998 0.05551 0.05654 0.05787 0.05960 0.06170 0.06249 0.07026 0.07145 0.07457 0.07504 0.07945 0.09442 0.09981 0.11074 0.11159 0.11405 0.12850 0.13655 0.13912 0.15141 0.15495 0.15579 0.15879 0.15955 0.15980 0.15991 0.15998 0.16002 0.16012 0.16041 0.16082 0.16229 0.16310 0.16856 0.17872 0.18197 0.20931 0.21769 0.21904 0.22077 0.22490 0.22567 0.22990 0.23102 0.24263 0.24462 0.24575 0.24816 0.25218 0.25694 0.27104 0.27328 0.28275 0.29140 0.31128 0.31737 0.33140 0.33889 0.33959 0.34048 0.34097 0.34103 0.34117 0.34154 0.34176 0.34193 0.34250 0.34262 0.34373 0.34407 0.34680 0.35027 0.35047 0.35139 0.35256 0.35292 0.35329 0.35366 0.35527 0.36884 0.37005 0.38148 0.38520 0.39432 0.40153 0.40349 0.41376 0.41608 0.42293 0.42495 0.43331 0.44308 0.45057 0.45546 0.45867 0.46218 0.47086 0.47315 0.48772 0.49972 0.52148 0.75779 0.89189 RFO step: Lambda=-9.24077519D-08. 1 2 3 0.00281663 0.00000407 0.00000000 0.00000243 0.00000013 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 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 3.47215 3.47054 2.77840 2.77257 2.63585 2.80030 2.37312 2.73990 2.74269 2.65568 2.80503 2.79695 2.79710 2.67971 2.67499 2.67388 2.67610 2.66642 2.66862 2.90488 2.08890 2.11504 2.66684 2.06238 2.66598 2.06652 2.09929 2.10022 2.66865 2.06893 2.66831 2.06917 2.87546 2.09792 2.10062 2.08593 2.08903 2.67174 2.06930 2.67560 2.07405 2.06942 2.06970 2.08676 2.08556 2.11636 2.08699 2.11498 2.08712 1.69039 1.97306 2.03650 2.05804 2.08865 2.13632 1.96784 1.94402 1.94763 2.07230 2.12738 2.08326 2.08312 2.11678 2.08158 2.08823 2.08889 2.10576 2.08022 2.09736 2.10549 1.95707 1.88577 1.95847 1.87155 1.91687 1.86964 2.09306 2.08235 2.10714 2.09976 2.08122 2.10077 1.86007 1.91739 1.91982 1.90874 1.95657 1.90091 2.15932 1.92757 2.19617 2.09000 2.08746 2.10572 2.08990 2.08702 2.10626 1.88359 1.93143 1.92669 1.90783 1.91650 1.89777 1.84874 1.91431 1.89943 1.95392 1.94175 1.90437 2.10282 2.08363 2.09672 2.09447 2.08275 2.10597 2.09092 2.09076 2.10146 2.09418 2.08987 2.09907 1.90976 1.92588 1.97221 1.87931 1.88630 1.88771 1.91377 1.97702 1.91306 1.88594 1.88670 1.88503 0.64695 -2.52065 -0.65292 2.50466 -3.09913 -1.03305 1.05927 2.66118 0.57437 -1.52742 0.23920 -2.91848 2.63772 0.52602 -1.55615 -0.77432 2.34342 2.38675 -0.77870 0.76820 -2.31016 -2.39343 0.81139 -2.93082 0.19428 0.23116 -2.92694 1.11141 -3.11298 -1.05571 -2.96655 -0.90775 1.14952 -3.12686 -1.06211 1.05373 0.95303 3.01779 -1.14956 1.00013 -1.10805 3.06865 -3.06677 1.10824 -0.99825 -0.03800 3.12986 3.12683 0.01150 3.13403 0.03065 -0.03156 -3.13494 0.05358 -3.10407 3.13324 -0.02442 3.12608 -0.07293 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0.00000 0.00004 0.00006 0.00014 -0.00011 0.00002 -0.00006 0.00004 0.00025 0.00017 0.00008 0.00004 -0.00004 0.00000 -0.00007 0.00012 -0.00004 -0.00001 0.00003 -0.00002 0.00006 -0.00005 -0.00002 0.00009 0.00008 0.00010 -0.00025 0.00010 -0.00015 0.00002 0.00006 -0.00009 0.00005 0.00001 -0.00005 -0.00003 0.00006 0.00003 0.00001 0.00004 -0.00010 0.00006 -0.00003 -0.00002 0.00003 -0.00002 -0.00001 0.00005 -0.00002 -0.00003 -0.00006 0.00020 -0.00012 0.00007 -0.00010 0.00002 -0.00017 0.00000 0.00027 -0.00031 0.00031 -0.00008 -0.00001 -0.00001 0.00001 0.00000 -0.00012 0.00013 -0.00003 0.00000 0.00004 -0.00004 -0.00002 0.00005 -0.00004 0.00009 0.00002 0.00002 -0.00002 -0.00006 0.00004 0.00006 0.00001 -0.00003 -0.00007 -0.00001 -0.00014 -0.00010 0.00027 0.00026 -0.00146 -0.00143 -0.00150 -0.00263 -0.00279 -0.00286 -0.00078 -0.00056 0.00306 0.00353 0.00347 -0.00001 0.00006 -0.00045 -0.00037 0.00015 -0.00010 0.00060 0.00035 -0.00081 -0.00058 -0.00127 -0.00104 0.00027 0.00007 0.00000 0.00072 0.00052 0.00044 0.00007 0.00012 0.00012 -0.00043 -0.00038 -0.00038 -0.00060 -0.00063 -0.00066 -0.00006 -0.00010 -0.00013 0.00001 -0.00003 -0.00006 -0.00010 -0.00005 0.00001 0.00003 0.00009 -0.00030 -0.00030 -0.00005 -0.00004 0.00035 0.00044 0.00010 0.00019 0.00005 -0.00003 0.00009 0.00001 -0.00004 -0.00002 -0.00005 -0.00002 0.00013 0.00007 0.00017 0.00014 0.00008 0.00018 0.00040 0.00034 0.00044 0.00006 0.00002 0.00000 -0.00003 -0.00005 -0.00015 -0.00016 -0.00026 -0.00001 -0.00002 0.00008 0.00006 0.00009 0.00005 0.00007 0.00003 0.00016 -0.00012 -0.00023 0.00040 0.00013 0.00002 0.00040 0.00013 0.00002 -0.00006 -0.00005 -0.00003 -0.00002 -0.00004 0.00000 0.00006 0.00010 3.47215 3.47056 2.77832 2.77262 2.63588 2.80037 2.37311 2.73988 2.74269 2.65569 2.80486 2.79692 2.79693 2.67970 2.67495 2.67394 2.67610 2.66641 2.66860 2.90486 2.08890 2.11506 2.66683 2.06240 2.66597 2.06651 2.09933 2.10023 2.66865 2.06894 2.66832 2.06918 2.87555 2.09788 2.10058 2.08592 2.08903 2.67177 2.06931 2.67560 2.07404 2.06941 2.06970 2.08677 2.08559 2.11634 2.08700 2.11499 2.08715 1.69045 1.97320 2.03639 2.05806 2.08860 2.13636 1.96809 1.94420 1.94771 2.07235 2.12734 2.08326 2.08305 2.11690 2.08154 2.08822 2.08893 2.10575 2.08029 2.09732 2.10547 1.95716 1.88584 1.95856 1.87130 1.91696 1.86949 2.09308 2.08241 2.10706 2.09980 2.08123 2.10072 1.86004 1.91746 1.91985 1.90875 1.95660 1.90080 2.15938 1.92754 2.19615 2.09004 2.08744 2.10571 2.08995 2.08700 2.10623 1.88353 1.93163 1.92656 1.90790 1.91640 1.89778 1.84857 1.91432 1.89970 1.95360 1.94206 1.90429 2.10282 2.08362 2.09673 2.09447 2.08262 2.10610 2.09088 2.09076 2.10150 2.09414 2.08985 2.09912 1.90972 1.92597 1.97223 1.87933 1.88628 1.88765 1.91381 1.97708 1.91306 1.88592 1.88663 1.88502 0.64681 -2.52075 -0.65265 2.50493 -3.10059 -1.03448 1.05776 2.65855 0.57158 -1.53028 0.23842 -2.91904 2.64078 0.52955 -1.55268 -0.77433 2.34349 2.38630 -0.77907 0.76835 -2.31026 -2.39283 0.81174 -2.93162 0.19370 0.22989 -2.92797 1.11168 -3.11291 -1.05571 -2.96583 -0.90723 1.14996 -3.12679 -1.06199 1.05385 0.95261 3.01741 -1.14994 0.99953 -1.10868 3.06799 -3.06684 1.10814 -0.99838 -0.03799 3.12983 3.12677 0.01140 3.13398 0.03066 -0.03153 -3.13486 0.05328 -3.10437 3.13319 -0.02447 3.12642 -0.07248 0.04776 3.13203 -3.09907 0.04261 0.01628 -3.12522 3.11341 -0.03178 -0.01197 3.12603 2.70240 0.63059 -1.47943 0.63519 -1.43663 2.73654 -1.39041 2.82096 0.71094 0.02424 -3.12198 3.12701 -0.01920 -0.03464 3.10818 -3.11827 0.02455 -0.02376 3.12799 3.11775 -0.01370 0.02540 -3.12841 -3.11255 0.01682 -1.24593 0.83968 2.97552 0.85599 2.94160 -1.20574 2.93650 -1.26107 0.87477 0.00360 3.13497 -3.13334 -0.00196 -0.00224 -3.13155 3.13811 0.00880 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000014 0.009725 0.002817 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.993298e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 10 11 11 11 12 12 13 13 14 14 16 16 17 17 18 18 18 19 19 20 20 21 21 22 23 24 24 24 25 25 25 9 10 14 18 15 19 15 7 8 15 11 24 25 9 12 10 13 16 17 14 26 27 20 30 21 31 28 29 22 32 23 33 19 34 35 36 37 22 38 23 39 40 41 42 43 44 45 46 47 1.8374 1.8365 1.4703 1.4672 1.3948 1.4819 1.2558 1.4499 1.4514 1.4053 1.4844 1.4801 1.4802 1.418 1.4155 1.415 1.4161 1.411 1.4122 1.5372 1.1054 1.1192 1.4112 1.0914 1.4108 1.0936 1.1109 1.1114 1.4122 1.0948 1.412 1.095 1.5216 1.1102 1.1116 1.1038 1.1055 1.4138 1.095 1.4159 1.0975 1.0951 1.0952 1.1043 1.1036 1.1199 1.1044 1.1192 1.1045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 9 14 15 7 7 8 11 11 24 5 5 9 5 5 10 1 1 7 1 1 8 6 6 6 14 14 26 7 7 20 8 8 21 2 2 2 11 11 28 3 3 4 9 9 22 10 10 23 2 2 2 19 19 34 3 3 3 18 18 36 12 12 22 13 13 23 16 16 20 17 17 21 6 6 6 42 42 43 6 6 6 45 45 46 1 2 3 5 5 5 6 6 6 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119.3832 120.1333 120.0042 119.3326 120.6631 119.8007 119.7919 120.4049 119.9878 119.7407 120.2678 109.4211 110.3449 112.9991 107.6764 108.0771 108.1577 109.6512 113.2747 109.61 108.0566 108.1002 108.0041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 9 9 18 18 18 14 14 14 19 19 15 15 15 8 8 15 15 7 7 15 15 7 7 8 8 24 24 24 25 25 25 11 11 11 25 25 25 11 11 11 24 24 24 5 5 12 12 5 5 9 9 5 5 13 13 5 5 10 10 1 1 7 7 1 1 8 8 6 6 6 26 26 26 27 27 27 7 7 30 30 8 8 31 31 9 9 32 32 10 10 33 33 2 2 2 34 34 34 35 35 35 12 12 38 38 13 13 39 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 9 9 10 10 14 14 14 18 18 18 15 15 19 19 19 7 7 7 7 8 8 8 8 15 15 15 15 11 11 11 11 11 11 24 24 24 24 24 24 25 25 25 25 25 25 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 16 16 16 16 17 17 17 17 14 14 14 14 14 14 14 14 14 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 19 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 7 16 8 17 11 28 29 19 34 35 4 5 18 36 37 9 12 9 12 10 13 10 13 3 4 3 4 14 26 27 14 26 27 42 43 44 42 43 44 45 46 47 45 46 47 1 16 1 16 20 30 20 30 1 17 1 17 21 31 21 31 22 32 22 32 23 33 23 33 2 28 29 2 28 29 2 28 29 22 38 22 38 23 39 23 39 20 40 20 40 21 41 21 41 3 36 37 3 36 37 3 36 37 16 40 16 40 17 41 17 37.0673 -144.4229 -37.4095 143.5067 -177.567 -59.1892 60.6915 152.4743 32.909 -87.5145 13.705 -167.2165 151.1305 30.1385 -89.1611 -44.3652 134.2682 136.7505 -44.6161 44.0147 -132.3625 -137.1335 46.4893 -167.9233 11.1312 13.2443 -167.7011 63.6793 -178.3605 -60.4878 -169.9705 -52.0103 65.8624 -179.1561 -60.8543 60.3745 54.6047 172.9064 -65.8648 57.303 -63.4864 175.8207 -175.7132 63.4974 -57.1955 -2.1774 179.3275 179.154 0.6589 179.567 1.756 -1.808 -179.6189 3.0701 -177.8504 179.5212 -1.3994 179.1111 -4.1786 2.7307 179.4411 -177.5669 2.4431 0.9276 -179.0624 178.3876 -1.82 -0.6829 179.1096 154.8286 36.1261 -84.7749 36.3853 -82.3172 156.7818 -79.6876 161.6099 40.7089 1.3854 -178.8776 179.1647 -1.0983 -1.9817 178.0944 -178.655 1.4211 -1.3606 179.2218 178.6293 -0.7883 1.4503 -179.2474 -178.3399 0.9625 -71.3958 48.1168 170.4978 49.0215 168.5342 -69.0848 168.226 -72.2614 50.1196 0.2098 179.6237 -179.5252 -0.1113 -0.1257 -179.4243 179.7971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.27989999999977 AuxInfo=1/0/N:24,25,20,21,22,23,12,13,16,17,11,14,18,19,7,8,9,10,15,6,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:47SOOO1NNC3C3C3C3CC3C3CC3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s1s7;s1s8;s6;s7;s8;s2s11;s3s4s5;s9;s10;s2;s3s18;s12;s13;s16s20;s17s21;s6;s6;s11;s11;s14;s14;s12;s13;s16;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.427031 0.000000 5.048639 2.804312 0.000000 5.171288 4.726415 2.267990 0.000000 3.123631 4.928975 2.333983 2.359186 0.000000 10.059502 3.678427 6.295006 8.334436 8.079342 0.000000 2.787731 6.329230 3.683289 2.885805 1.446211 9.485316 0.000000 2.782523 4.816384 2.745174 3.663524 1.445240 7.484265 2.460265 0.000000 1.775823 7.386393 4.766562 4.180135 2.494569 10.364255 1.406351 2.928683 0.000000 1.773604 6.009165 4.015271 4.799919 2.495884 8.383094 2.934460 1.404627 2.690250 0.000000 8.928246 2.391246 4.965304 6.940736 6.744864 1.455343 8.135930 6.261140 9.084821 7.280888 0.000000 4.070011 6.892797 4.322695 2.831754 2.479639 10.171675 1.408317 3.691312 2.405358 4.304565 8.760493 0.000000 4.067323 3.900153 2.678334 4.220623 2.474116 6.190359 3.679333 1.409335 4.290313 2.405968 4.993738 4.713853 0.000000 8.408518 1.420654 4.106336 6.120189 6.173229 2.447846 7.602703 5.847119 8.568309 6.898042 1.520399 8.253206 4.785134 0.000000 4.406925 4.083911 1.374511 1.229972 1.420960 7.557686 2.492136 2.514794 3.721705 3.738402 6.182634 2.977552 3.016644 5.433785 0.000000 2.724036 8.706739 6.046408 5.100924 3.778506 11.723397 2.443190 4.305595 1.405084 3.967860 10.423162 2.772669 5.632604 9.925133 4.884877 0.000000 2.725411 6.378977 4.899651 6.049458 3.777615 8.168966 4.308272 2.440318 3.966374 1.404782 7.240378 5.646135 2.771820 7.025181 4.907851 5.116351 0.000000 7.184476 1.422537 2.402411 4.152963 4.725777 4.796027 6.080429 4.853761 7.123732 6.005446 3.680115 6.637661 4.298085 2.350060 3.681978 8.418260 6.554196 0.000000 6.376276 2.394079 1.433071 2.659187 3.649261 6.058729 4.871535 4.176770 6.022369 5.420525 4.780162 5.270510 3.978044 3.679037 2.388756 7.228974 6.258376 1.516552 0.000000 4.563921 8.289355 5.702761 4.075606 3.769652 11.548011 2.450086 4.854063 2.790280 5.196484 10.136846 1.397732 5.957313 9.650680 4.346892 2.399965 6.500755 8.009889 6.616250 0.000000 4.564279 4.460764 3.887444 5.601329 3.765004 5.911987 4.844412 2.450215 5.184250 2.792253 4.948798 5.960150 1.397022 4.980661 4.385622 6.488656 2.401259 5.046571 5.067182 7.118135 0.000000 4.034477 9.104714 6.440522 5.062116 4.277820 12.263820 2.831767 5.103976 2.429148 5.063777 10.897563 2.412640 6.346984 10.410070 5.139448 1.390907 6.280700 8.808069 7.485395 1.387191 7.348905 0.000000 4.035656 5.712604 4.850788 6.385976 4.274380 7.010708 5.100145 2.829479 5.056473 2.429651 6.183534 6.355914 2.411077 6.166018 5.171078 6.274341 1.391503 6.139175 6.110575 7.355848 1.387450 7.323967 0.000000 11.103131 4.162878 6.942359 8.860882 8.948096 1.464857 10.364217 8.517269 11.326058 9.493510 2.402585 10.962081 7.302159 2.865505 8.234914 12.680749 9.390671 5.055807 6.410715 12.351935 7.181218 13.150630 8.305607 0.000000 10.736749 4.793411 7.274221 9.253357 8.834641 1.465032 10.182543 8.150190 11.032512 8.998333 2.402556 10.839157 6.775501 3.754892 8.441890 12.356615 8.664832 6.050580 7.180674 12.178016 6.339893 12.883155 7.402015 2.402601 0.000000 8.188215 2.609904 4.708728 6.736111 6.193692 2.104597 7.555890 5.544563 8.416915 6.483148 1.097898 8.261148 4.198871 2.136354 5.845759 9.751720 6.341684 3.942159 4.848065 9.612136 3.993334 10.289564 5.220213 3.361509 2.645881 0.000000 9.326250 2.618909 5.145330 6.882494 6.900621 2.125975 8.230517 6.576581 9.284884 7.708476 1.098560 8.690955 5.334596 2.154190 6.250532 10.569000 7.788215 3.956656 4.864949 10.046738 5.460771 10.912382 6.777545 2.710573 2.677165 1.753056 0.000000 8.128236 2.064648 4.256850 6.414856 6.230187 2.703947 7.676079 5.746919 8.503402 6.631747 2.162573 8.481514 4.733128 1.096852 5.622392 9.892235 6.632086 2.598437 3.987517 9.869378 4.749748 10.507033 5.772628 3.236383 4.057335 2.486184 3.067954 0.000000 9.265049 2.032954 4.701955 6.528455 6.913321 2.752498 8.320893 6.739714 9.348005 7.831028 2.179507 8.875962 5.763607 1.094333 6.010473 10.682606 8.033722 2.557913 3.955576 10.268964 6.048419 11.097395 7.226420 2.569524 4.117533 3.065420 2.524711 1.784524 0.000000 4.964741 6.428186 4.051442 2.346432 2.729704 9.757666 2.181364 4.029985 3.406508 4.916110 8.316703 1.086637 4.803346 7.826215 2.751014 3.857236 6.221893 6.209601 4.798910 2.123391 6.129578 3.373899 6.740935 10.461090 10.422963 7.909009 8.134079 8.181262 8.370728 0.000000 4.961963 3.115423 2.284545 3.904293 2.726547 5.590375 4.010354 2.185607 4.895387 3.407390 4.276638 4.791487 1.087006 4.118725 2.806776 6.198514 3.855196 3.694105 3.388232 6.112979 2.119265 6.718948 3.369946 6.624461 6.183913 3.575728 4.460336 4.295073 5.050387 4.632104 0.000000 2.852436 9.556858 6.922079 6.110432 4.664981 12.462783 3.432373 4.980857 2.173943 4.359177 11.209577 3.860673 6.311810 10.719625 5.834420 1.088130 5.323366 9.262181 8.136871 3.377501 7.008111 2.136321 6.587900 13.464947 13.079337 10.493946 11.417943 10.607817 11.509188 4.944861 6.990469 0.000000 2.856132 7.408101 5.906380 6.951097 4.665430 9.051428 4.986758 3.429493 4.361684 2.173386 8.203812 6.327301 3.859708 7.992534 5.854770 5.327104 1.088025 7.536932 7.253432 7.022726 3.378452 6.597531 2.136741 10.291780 9.514387 7.291634 8.797154 7.523035 8.999288 7.014989 4.942432 5.311252 0.000000 6.844518 2.058105 2.638849 4.566826 4.788994 4.931180 6.161722 4.721487 7.035539 5.687255 3.985824 6.909914 4.229205 2.590472 3.944171 8.369850 6.121428 1.096200 2.149090 8.262866 4.809272 8.913119 5.734874 5.276513 6.241891 4.137602 4.516971 2.352653 2.920675 6.642313 3.879006 9.123121 7.028099 0.000000 8.187671 2.070473 3.352600 4.763588 5.681241 4.962614 6.978599 5.917876 8.063723 7.074059 4.007689 7.418904 5.383592 2.613838 4.517974 9.317609 7.638653 1.095508 2.151652 8.764841 6.115678 9.629447 7.214995 4.897661 6.282903 4.523072 4.179812 2.973897 2.335551 6.905283 4.729555 10.182875 8.609397 1.788992 0.000000 6.966374 2.632141 2.062338 2.629736 3.995034 6.218410 5.093804 4.675525 6.376687 6.014983 4.877114 5.227818 4.419365 3.969503 2.659741 7.495624 6.902010 2.150839 1.096019 6.547262 5.571437 7.570680 6.715603 6.497722 7.235904 5.010857 4.711752 4.530340 4.143452 4.555541 3.638784 8.475235 7.934387 3.056933 2.501229 0.000000 6.471136 3.343792 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2.474260 6.538298 2.977192 1.414958 2.748456 0.000000 8.070162 2.411237 4.840068 6.381458 5.892002 1.484358 7.133967 5.304827 8.104791 6.363457 0.000000 4.139798 6.454415 4.392444 2.893865 2.504887 8.420883 1.415541 3.676890 2.446027 4.326403 7.623182 0.000000 4.132248 3.558260 2.828464 4.248527 2.499281 4.317547 3.661551 1.416133 4.309472 2.442677 3.964105 4.609809 0.000000 7.583790 1.470266 3.931681 5.797552 5.456165 2.507100 6.837245 4.930855 7.779877 5.976970 1.537196 7.470322 3.755871 0.000000 4.212764 3.890092 1.394834 1.255799 1.405325 6.602637 2.468686 2.503466 3.639005 3.670499 5.636232 3.036083 3.088275 5.008202 0.000000 2.816864 8.363173 5.953635 5.099160 3.769624 9.832082 2.458030 4.328705 1.411007 4.006856 9.358124 2.831570 5.613970 9.120248 4.840703 0.000000 2.823809 6.148308 4.794278 6.066208 3.774732 6.219485 4.331967 2.456169 4.005899 1.412173 6.367064 5.626078 2.827091 6.078078 4.884024 5.115097 0.000000 6.913059 1.467182 2.397625 4.200950 4.587146 4.899764 5.970184 4.605958 6.988253 5.738676 3.759534 6.564526 4.045929 2.450177 3.642453 8.322380 6.298154 0.000000 6.172653 2.417016 1.481854 2.785709 3.660024 5.957200 4.907618 4.122524 5.997220 5.308891 4.768471 5.389270 3.993466 3.702131 2.449038 7.254461 6.177249 1.521630 0.000000 4.652106 7.860184 5.759967 4.139668 3.787983 9.690884 2.447108 4.841581 2.815115 5.217102 8.949937 1.411229 5.851019 8.859436 4.395764 2.444937 6.466225 7.964767 6.752014 0.000000 4.656831 4.208982 4.008318 5.642195 3.787771 3.805382 4.831722 2.451955 5.208150 2.820432 3.955517 5.853216 1.410775 3.891319 4.453558 6.461180 2.448863 4.781962 5.071264 6.997356 0.000000 4.134288 8.716420 6.426127 5.095852 4.284152 10.338018 2.834732 5.109093 2.441850 5.093884 9.741640 2.452502 6.279122 9.604343 5.144022 1.412186 6.256493 8.750546 7.577472 1.413826 7.265065 0.000000 4.138941 5.504596 4.854723 6.420796 4.284578 4.950951 5.102541 2.833748 5.086027 2.442632 5.298498 6.283271 2.447997 5.154750 5.196626 6.251155 1.412010 5.875953 6.069282 7.264383 1.415867 7.256230 0.000000 9.414663 4.433180 6.726286 8.592714 7.794205 1.480080 9.069399 6.888785 9.822063 7.613010 2.468411 9.753680 5.512753 3.019046 7.698696 11.108208 7.180925 5.425195 6.706762 11.054746 4.882883 11.680321 5.868362 0.000000 8.910813 4.785877 6.764869 8.171213 7.197355 1.480164 8.226913 6.335672 9.003832 7.108472 2.448759 8.708357 4.941456 3.816921 7.342119 10.126700 6.744482 6.114962 7.010493 9.875987 4.399690 10.534416 5.468718 2.448233 0.000000 7.433677 2.433499 4.415553 5.690244 5.137259 2.107563 6.277929 4.635538 7.291240 5.770409 1.105397 6.676395 3.332261 2.142805 4.976602 8.484890 5.904516 3.852578 4.531341 7.969350 3.550501 8.790883 4.950070 3.404632 2.611761 0.000000 9.059026 2.832167 5.537053 6.883582 6.699976 2.170731 7.907511 6.263881 8.970926 7.394161 1.119230 8.252911 4.967727 2.186968 6.298753 10.191955 7.461859 4.183715 5.215860 9.571757 5.055443 10.467305 6.409223 2.773574 2.791751 1.789714 0.000000 6.897575 2.122601 3.761264 5.863224 5.142055 2.595369 6.544461 4.389953 7.322270 5.251991 2.174719 7.362674 3.233840 1.110897 4.895438 8.694383 5.205196 2.708434 3.865751 8.730096 3.128720 9.326345 4.255855 3.088555 3.977157 2.627433 3.085963 0.000000 8.506154 2.124733 4.674025 6.563210 6.420267 3.002707 7.825771 5.935421 8.768365 6.937932 2.209939 8.454132 4.813064 1.111390 5.850351 10.125383 6.996854 2.722573 4.176638 9.855353 4.873072 10.617176 6.054122 2.984209 4.360681 3.063422 2.444905 1.808230 0.000000 4.991694 5.912955 4.154480 2.407529 2.730296 8.077418 2.169645 3.968745 3.432462 4.897483 7.141914 1.091367 4.641503 7.032969 2.820411 3.922867 6.165592 6.096975 4.911891 2.180986 5.969002 3.444652 6.624738 9.406441 8.357196 6.186658 7.653646 7.082981 7.980604 0.000000 4.983659 2.675272 2.527496 3.872888 2.720281 3.901618 3.950451 2.171275 4.880589 3.430777 3.227295 4.639192 1.093554 3.083895 2.865470 6.154827 3.920479 3.393510 3.392691 5.968293 2.178512 6.622234 3.441551 5.148613 4.546117 2.497914 4.122646 2.872860 4.171140 4.412203 0.000000 2.933865 9.220488 6.776759 6.093526 4.638291 10.516228 3.445429 4.992725 2.171593 4.380358 10.148492 3.926204 6.293239 9.891155 5.761398 1.094830 5.304960 9.141630 8.123750 3.442021 6.978461 2.183864 6.555112 11.757694 10.807477 9.308292 11.032953 9.376803 10.890061 5.017507 6.952253 0.000000 2.945267 7.206644 5.755895 6.949352 4.645117 7.130568 4.999660 3.443255 4.383400 2.172474 7.385071 6.306693 3.921766 7.087070 5.801986 5.307014 1.094957 7.289039 7.151336 6.983459 3.445729 6.560919 2.184137 8.015450 7.615031 6.956259 8.489687 6.163397 7.964951 6.963817 5.015208 5.269642 0.000000 6.552294 2.129465 2.537471 4.697762 4.652685 4.868561 6.082342 4.420356 6.917625 5.349600 4.004238 6.886623 3.889391 2.544932 3.923028 8.300866 5.756530 1.110174 2.159883 8.269908 4.403772 8.898920 5.329478 5.269925 6.194708 4.205763 4.614418 2.356878 2.775351 6.580299 3.507738 9.021146 6.677441 0.000000 7.947744 2.127155 3.369685 4.905342 5.608848 5.447781 6.952492 5.708180 8.000784 6.830288 4.261210 7.458405 5.145264 2.949432 4.546509 9.312486 7.377531 1.111601 2.167335 8.844795 5.827498 9.686368 6.924568 5.758880 6.690540 4.522751 4.442825 3.403282 2.813068 6.912993 4.448457 10.146238 8.350762 1.805783 0.000000 6.664277 2.603920 2.125122 2.486695 3.860384 6.183415 4.944667 4.536578 6.190381 5.837882 4.860024 5.135097 4.381372 4.054824 2.557995 7.345870 6.786081 2.188499 1.103827 6.473454 5.566922 7.465197 6.666108 7.031149 7.080356 4.491279 5.140566 4.443127 4.557257 4.463680 3.603479 8.300206 7.796727 3.089455 2.613411 0.000000 6.433313 3.388579 2.115507 3.077976 4.204042 6.927738 5.342368 4.776573 6.329453 5.815122 5.771079 5.838168 4.857298 4.580239 2.947207 7.543856 6.733987 2.181048 1.105466 7.124811 5.905440 7.887300 6.764768 7.566446 8.047186 5.608747 6.190682 4.672724 4.894106 5.424971 4.391549 8.368222 7.627697 2.574931 2.461525 1.799877 0.000000 5.747042 8.405254 6.477258 4.623116 4.670708 10.293498 3.435606 5.778405 3.910129 6.256132 9.482932 2.169583 6.676764 9.470266 5.091612 3.438583 7.490779 8.562545 7.317081 1.095029 7.855895 2.180001 8.216231 11.680447 10.400882 8.471339 10.008014 9.445762 10.449798 2.506308 6.667293 4.350581 8.034465 8.976845 9.377966 6.892447 7.689293 0.000000 5.754202 4.013960 4.556038 6.282176 4.667397 2.783145 5.764619 3.441004 6.246590 3.917896 3.194305 6.674063 2.170697 3.366854 5.148234 7.485850 3.447579 4.806662 5.376294 7.853224 1.097542 8.215878 2.189588 3.850289 3.393844 2.964634 4.293419 2.662511 4.294053 6.661231 2.501389 8.031152 4.360318 4.469255 5.757064 5.824380 6.277801 8.645022 0.000000 4.991214 9.792620 7.509616 6.090651 5.379171 11.357346 3.929811 6.173270 3.433470 6.070743 10.781382 3.445569 7.334783 10.683670 6.214988 2.174906 7.164415 9.832697 8.636404 2.182957 8.275168 1.095088 8.201089 12.716310 11.491744 9.810618 11.492517 10.409372 11.701772 4.352197 7.686905 2.514449 7.370804 9.989308 10.756071 8.491778 8.916072 2.517779 9.223495 0.000000 4.997842 6.212516 5.845912 7.499799 5.379774 5.062894 6.166057 3.928968 6.063100 3.434165 5.690227 7.337348 3.441745 5.634899 6.270404 7.158632 2.174321 6.630084 6.985031 8.272651 2.183455 8.199754 1.095240 5.807841 5.505126 5.477794 6.791782 4.686521 6.442313 7.687087 4.349485 7.365109 2.514090 6.008707 7.626915 7.612887 7.674773 9.221301 2.527662 9.102186 0.000000 9.751423 5.424339 7.515155 9.418420 8.406161 2.120601 9.633861 7.368737 10.272662 7.930767 3.416399 10.378907 6.005367 4.001480 8.456264 11.531748 7.313265 6.379028 7.630418 11.634750 5.149190 12.169690 5.935309 1.104267 2.653248 4.217999 3.781174 3.866974 4.012807 10.111098 5.801555 12.108920 8.044874 6.115002 6.765631 8.002723 8.482581 12.296234 4.079677 13.183796 5.673107 0.000000 9.175492 4.142069 6.339570 8.368012 7.629319 2.131770 8.979404 6.735834 9.703658 7.427434 2.739996 9.752983 5.440925 2.676348 7.448915 11.043491 7.020716 4.877993 6.253482 11.091634 4.849618 11.684949 5.776346 1.103630 3.404729 3.741216 3.147892 2.591856 2.414865 9.433122 5.123383 11.674263 7.838399 4.576815 5.147684 6.713196 7.006640 11.766901 3.929994 12.746387 5.747539 1.782555 0.000000 10.345971 4.765260 7.335137 9.084462 8.517153 2.177195 9.790148 7.730621 10.638976 8.557958 2.783834 10.365678 6.347246 3.457178 8.298689 11.913853 8.210844 5.806412 7.126522 11.677497 5.856240 12.397629 6.919004 1.119932 2.803524 3.774954 2.620228 3.824920 3.199282 9.919354 5.840124 12.617091 9.078343 5.806826 5.968729 7.335591 7.980967 12.230461 4.835323 13.431366 6.899934 1.800317 1.800721 0.000000 8.265584 4.740810 6.389961 7.576342 6.524900 2.123681 7.434683 5.717658 8.214750 6.513071 2.676653 7.841189 4.386920 4.049451 6.776979 9.267323 6.245415 6.101500 6.777038 8.949982 3.982232 9.611203 5.074907 3.401803 1.104389 2.358237 3.134068 4.180728 4.804557 7.510020 4.002285 9.963268 7.137270 6.248758 6.792871 6.767716 7.851842 9.447688 3.133749 10.538975 5.237753 3.652193 4.233331 3.818200 0.000000 9.863160 5.154258 7.402154 8.680124 7.946641 2.180063 8.963274 7.214513 9.836178 8.084887 2.787148 9.317990 5.828541 4.255918 7.966316 10.935650 7.804910 6.542154 7.470634 10.483321 5.431634 11.240996 6.557021 2.788292 1.119201 3.030775 2.666424 4.654522 4.635554 8.860576 5.288053 11.669019 8.699989 6.756961 6.980326 7.420637 8.511087 10.919960 4.452416 12.186332 6.622698 3.080442 3.820577 2.681297 1.799588 0.000000 9.241706 5.701971 7.527700 9.023084 7.840346 2.123210 8.833682 6.835363 9.478134 7.424318 3.403403 9.398857 5.468805 4.615255 8.116810 10.577618 6.858832 6.951938 7.878050 10.518752 4.672118 11.068439 5.514290 2.676434 1.104455 3.616579 3.805797 4.580624 5.099549 9.141929 5.263036 11.174391 7.617866 6.897492 7.551709 8.032495 8.889589 11.089822 3.632437 12.002488 5.334605 2.402840 3.657108 3.141634 1.788126 1.799043 0.000000 0.3309680 0.1179543 0.1024101 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= 285 285 285 285 285 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 19701 NPrTT= 99380 LenC2= 16556 LenP2D= 50418. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 5.16D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 291 291 291 291 291 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1468.41609153932 -1468.29425230513 0.121839234193 -1468.74756541183 -0.453313106702 -1468.72715474351 0.020410668323 -1468.88393661730 -0.156781873787 -1468.92879825109 -0.044861633797 -1468.93035171163 -0.001553460536 -1468.93059192266 -0.000240211030 -1468.93060742524 -0.000015502581 -1468.93049186479 0.000115560447 -1468.93049198832 -0.000000123527 -1468.93049241427 -0.000000425947 -1468.93049259814 -0.000000183876 -1468.93049263294 -0.000000034791 -1468.93049263660 -0.000000003668 -1468.93049263677 -0.000000000169 -1468.93049263676 0.000000000007 -1468.93049263686 -0.000000000100 -1468.93049264 18 1.464038281489e+03 -8.018131058420e+03 2.797488677376e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1060896777. IVT= 296484 IEndB= 296484 NGot= 2818572288 MDV= 1771584424 LenX= 1771584424 LenY= 1771492779 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= 45753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.26380086e+00 -1.42820437e-03 -1.45809935e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014106846 -0.013108207 0.022610972 0.016819503 -0.000985475 -0.027510118 -0.000054091 -0.032775718 0.001025240 0.018832485 0.035244954 -0.006534008 -0.002276197 -0.005258148 0.002221685 -0.007754197 -0.006271791 0.004057057 -0.003362622 0.014769708 -0.004747116 -0.014117180 0.005551360 -0.004934899 0.005833546 0.005738201 -0.001263944 -0.008545473 -0.003877519 0.000878278 0.010989287 -0.002600807 0.006101480 -0.006004056 0.007231530 -0.011577492 -0.006320460 0.003288515 -0.013759245 -0.007027919 -0.003572957 -0.000492471 0.005506799 -0.026303938 0.008739709 0.002485714 -0.006835558 0.002887650 0.005427785 -0.005049135 0.002392106 0.015540984 -0.003838923 0.003124636 -0.013632326 0.016329200 -0.000090007 -0.004216774 0.009087716 -0.004895820 -0.007669296 0.006353709 -0.004118020 0.014579920 -0.000900010 0.000211839 -0.002758426 -0.014157740 0.004144605 -0.011265545 -0.005864893 0.010093508 -0.000018448 -0.009924988 0.004201129 0.002571069 -0.005553876 0.000174706 -0.000237115 0.011477161 -0.009621144 -0.003964212 -0.007499044 0.007638625 -0.010631452 0.005764150 0.004109771 -0.005657958 0.001220736 0.003354338 0.000641695 0.006228228 0.003387812 -0.000156564 -0.005964943 0.002539111 0.006085559 -0.001567065 0.001516256 0.000740930 -0.003943215 0.011469957 -0.003541905 0.010851860 0.005779817 0.000202326 0.006733791 -0.002821799 0.002579346 0.006206467 0.003806098 0.000486435 0.004997593 -0.003239558 -0.005596560 0.000665818 -0.002433730 0.006556550 -0.000253653 -0.000565177 -0.001772633 -0.006362592 0.000948786 -0.004429045 -0.003998607 -0.002028365 0.003649261 0.003222496 0.004106450 -0.000162770 0.012313254 -0.008425752 0.005320553 -0.003183775 -0.001432356 -0.002297323 0.007212277 -0.013052990 -0.005486048 -0.000836145 0.002022391 0.035244954 0.008739122 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1468.95523595380 -1468.95527267826 -0.000036724462 -1468.95537452163 -0.000101843372 -1468.95537241435 0.000002107281 -1468.95537562916 -0.000003214805 -1468.95537574498 -0.000000115829 -1468.95537585483 -0.000000109841 -1468.95537587532 -0.000000020490 -1468.95537587563 -0.000000000313 -1468.95537587570 -0.000000000070 -1468.95537587576 -0.000000000059 -1468.95537588 11 1.462618280374e+03 -8.124538526266e+03 2.851798162738e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1060896777. IVT= 296484 IEndB= 296484 NGot= 2818572288 MDV= 1771584424 LenX= 1771584424 LenY= 1771492779 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= 45753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.099534 -18.800710 -18.769393 -18.748538 -14.055937 -14.000637 -10.048684 -9.960113 -9.958098 -9.957272 -9.955230 -9.946213 -9.943360 -9.942367 -9.924404 -9.917800 -9.915937 -9.913547 -9.913031 -9.910419 -9.909106 -9.908908 -9.908152 -9.907597 -9.903729 -7.700909 -5.723950 -5.719424 -5.709909 -1.013044 -0.940800 -0.927307 -0.887844 -0.843237 -0.786676 -0.784355 -0.731776 -0.717058 -0.691968 -0.681821 -0.678310 -0.664294 -0.643247 -0.633185 -0.602096 -0.582669 -0.570536 -0.557094 -0.545245 -0.530589 -0.524271 -0.507509 -0.496585 -0.482547 -0.462130 -0.441424 -0.433465 -0.431086 -0.430559 -0.422743 -0.414377 -0.412411 -0.406797 -0.399366 -0.398166 -0.389072 -0.385975 -0.378198 -0.376471 -0.374577 -0.366864 -0.352341 -0.351639 -0.339021 -0.335576 -0.330373 -0.330101 -0.328267 -0.321848 -0.317697 -0.316040 -0.307351 -0.302144 -0.295132 -0.274729 -0.271663 -0.261946 -0.250718 -0.238163 -0.230153 -0.219649 -0.212324 -0.206233 -0.182532 -0.171401 -0.050985 -0.045192 -0.039381 -0.037128 -0.004316 0.004008 0.027044 0.034986 0.051014 0.070353 0.083577 0.087552 0.092994 0.095409 0.101101 0.106711 0.111589 0.118198 0.121244 0.122521 0.127640 0.133311 0.134571 0.137896 0.142350 0.145932 0.149667 0.152519 0.156069 0.160399 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1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 0.74105 1.22733 0.97824 1.00687 1.08004 0.88006 1.79124 1.80300 1.80109 0.21175 0.20997 0.21064 0.61111 0.76126 0.73177 0.35455 0.68037 0.68062 1.13239 0.85938 0.94257 0.92279 1.15261 1.19242 1.06398 0.34313 0.35986 0.32344 1.13236 0.85933 0.94722 0.89519 1.08789 1.14675 1.19488 0.27543 0.35683 0.39046 1.13252 0.85918 0.97315 0.85654 1.16167 1.07109 1.15139 0.39289 0.25591 0.41050 1.15910 0.83112 0.80712 0.77391 0.99924 0.96048 1.14416 0.18930 0.12045 0.39327 1.15943 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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 S O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.239043 -0.292572 -0.286340 -0.264833 -0.378137 -0.112355 0.494997 0.491962 -0.352698 -0.349054 -0.368291 -0.305265 -0.294098 -0.279922 0.246564 -0.263205 -0.265146 -0.246464 -0.253055 -0.233747 -0.243211 -0.241287 -0.265929 -0.617687 -0.607098 0.230761 0.201618 0.223952 0.201095 0.279197 0.272432 0.249633 0.249122 0.206058 0.199767 0.249717 0.216946 0.231391 0.276652 0.232066 0.231573 0.223605 0.234891 0.191155 0.230202 0.193176 0.222819 0.00000 -1.67559492e+00 -3.73010863e-01 -9.34144148e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2589 -0.9481 -0.2374 4.3696 -128.1131 -153.3887 -149.0679 -3.6951 -9.1137 1.9105 15.4101 -9.8655 -5.5446 -3.6951 -9.1137 1.9105 25.2351 -27.2281 -18.2989 -0.4068 -16.4676 -48.2676 7.1082 36.2429 8.1965 -31.5707 -9338.9492 -2830.7943 -1386.3158 50.3296 -64.3904 8.3144 -118.0049 90.7337 -81.3359 -2218.1157 -1856.5212 -659.9027 -31.7115 -15.3087 27.4184 0 -1468.9553759 5.25E-9 1.97E-5 11.4570419,-7.3347354,-4.1223065,-2.7472463,-6.7758333,1.4203747 C01 [X(C19H22N2O3S1)] -1.6755949 -0.3730109 -0.0934144 @ 0.000002844 -0.000007948 -0.000002034 -0.000009029 -0.000001760 -0.000008739 -0.000007980 -0.000060675 -0.000022771 0.000008746 -0.000013457 -0.000017138 0.000007934 -0.000012419 0.000003180 -0.000015656 0.000065860 -0.000055679 -0.000007845 0.000008822 -0.000010448 -0.000023611 0.000033299 -0.000025176 0.000001636 -0.000002750 0.000007707 0.000019321 -0.000008654 0.000012167 -0.000031310 -0.000074767 0.000007278 -0.000003117 -0.000021120 0.000012899 -0.000012656 -0.000013425 0.000019005 0.000056829 0.000030822 -0.000052402 0.000035205 0.000029975 0.000005121 -0.000012135 0.000009147 -0.000007039 -0.000007537 0.000027113 0.000001111 -0.000019899 -0.000031493 -0.000012293 0.000008139 0.000042390 0.000043447 -0.000011527 0.000002822 0.000006598 -0.000001094 0.000001050 0.000002981 0.000019594 -0.000003662 -0.000008468 -0.000014675 -0.000019707 0.000006861 0.000018299 -0.000028321 -0.000000580 0.000020890 0.000010541 0.000082818 -0.000004698 0.000013677 0.000017142 -0.000001965 0.000011693 -0.000014425 0.000002222 -0.000026327 0.000014142 0.000000310 0.000001938 0.000012684 0.000005849 0.000005114 -0.000009361 -0.000004807 -0.000003249 -0.000009908 0.000000772 -0.000005499 0.000004055 0.000002571 -0.000003505 0.000003259 -0.000009262 0.000013418 0.000011755 0.000003410 0.000007854 -0.000006538 -0.000016652 -0.000000232 0.000004367 0.000009455 0.000018581 -0.000019187 -0.000003005 -0.000000435 -0.000003079 0.000014459 0.000016628 0.000002463 -0.000002973 -0.000006634 0.000002120 0.000006695 0.000000759 0.000006575 -0.000002898 0.000003464 -0.000004410 -0.000010959 0.000004219 0.000010652 -0.000002097 0.000003315 0.000005185 -0.000003256 -0.000001658 -0.000008054 -0.000004330 -0.000000419 -0.000009969 -0.000000211 -0.000014387 0.000002130 336.27989999999977 AuxInfo=1/0/N:24,25,20,21,22,23,12,13,16,17,11,14,18,19,7,8,9,10,15,6,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:47SOOO1NNC3C3C3C3CC3C3CC3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s1s7;s1s8;s6;s7;s8;s2s11;s3s4s5;s9;s10;s2;s3s18;s12;s13;s16s20;s17s21;s6;s6;s11;s11;s14;s14;s12;s13;s16;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2121 CBGUSER 000010610 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C19H22N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 336.27989999999977 0 1 AuxInfo=1/0/N:24,25,20,21,22,23,12,13,16,17,11,14,18,19,7,8,9,10,15,6,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:47SOOO1NNC3C3C3C3CC3C3CC3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s1s7;s1s8;s6;s7;s8;s2s11;s3s4s5;s9;s10;s2;s3s18;s12;s13;s16s20;s17s21;s6;s6;s11;s11;s14;s14;s12;s13;s16;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28398.inp" -scrdir="/scratch/" chk=000010610-Freq.chk nprocshared=8 mem=21GB #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 000010610 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 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000205 0.000060 0.082161 0.025103 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.340879e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2341.1667404777 302 700 302 95 95 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 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.27989999999977 AuxInfo=1/0/N:24,25,20,21,22,23,12,13,16,17,11,14,18,19,7,8,9,10,15,6,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:47SOOO1NNC3C3C3C3CC3C3CC3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s1s7;s1s8;s6;s7;s8;s2s11;s3s4s5;s9;s10;s2;s3s18;s12;s13;s16s20;s17s21;s6;s6;s11;s11;s14;s14;s12;s13;s16;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.114084 0.000000 4.723135 2.893628 0.000000 5.052325 4.500462 2.338244 0.000000 3.041888 4.613534 2.299934 2.370274 0.000000 8.346233 3.703098 5.803848 7.491821 6.602208 0.000000 2.822131 5.965046 3.650842 2.876793 1.449895 7.802610 0.000000 2.812386 4.470238 2.687347 3.673155 1.451370 5.729150 2.485784 0.000000 1.837382 7.057401 4.634030 4.138149 2.467767 8.591888 1.418039 2.968712 0.000000 1.836530 5.707126 3.843524 4.788655 2.474260 6.538299 2.977191 1.414958 2.748455 0.000000 8.070162 2.411237 4.840068 6.381458 5.892001 1.484358 7.133967 5.304827 8.104790 6.363457 0.000000 4.139797 6.454414 4.392443 2.893865 2.504886 8.420883 1.415541 3.676889 2.446026 4.326403 7.623182 0.000000 4.132248 3.558259 2.828464 4.248526 2.499281 4.317547 3.661550 1.416133 4.309472 2.442677 3.964105 4.609808 0.000000 7.583790 1.470266 3.931681 5.797552 5.456165 2.507099 6.837245 4.930854 7.779877 5.976970 1.537195 7.470322 3.755871 0.000000 4.212764 3.890091 1.394834 1.255799 1.405325 6.602637 2.468686 2.503465 3.639005 3.670498 5.636232 3.036083 3.088275 5.008201 0.000000 2.816864 8.363173 5.953636 5.099160 3.769625 9.832082 2.458030 4.328705 1.411007 4.006856 9.358124 2.831570 5.613970 9.120248 4.840703 0.000000 2.823809 6.148308 4.794278 6.066208 3.774733 6.219485 4.331966 2.456170 4.005898 1.412173 6.367064 5.626077 2.827091 6.078078 4.884024 5.115097 0.000000 6.913059 1.467183 2.397625 4.200950 4.587146 4.899764 5.970184 4.605958 6.988254 5.738676 3.759534 6.564526 4.045929 2.450177 3.642453 8.322381 6.298154 0.000000 6.172654 2.417016 1.481855 2.785709 3.660024 5.957200 4.907619 4.122524 5.997221 5.308891 4.768471 5.389270 3.993467 3.702131 2.449038 7.254461 6.177249 1.521630 0.000000 4.652106 7.860184 5.759967 4.139668 3.787983 9.690884 2.447109 4.841582 2.815115 5.217102 8.949937 1.411229 5.851019 8.859436 4.395764 2.444937 6.466225 7.964767 6.752014 0.000000 4.656831 4.208982 4.008318 5.642195 3.787772 3.805383 4.831722 2.451955 5.208150 2.820432 3.955517 5.853215 1.410775 3.891318 4.453558 6.461181 2.448863 4.781962 5.071265 6.997356 0.000000 4.134288 8.716419 6.426127 5.095852 4.284152 10.338018 2.834732 5.109092 2.441850 5.093883 9.741639 2.452501 6.279121 9.604342 5.144022 1.412186 6.256492 8.750545 7.577472 1.413826 7.265065 0.000000 4.138941 5.504596 4.854722 6.420795 4.284579 4.950951 5.102541 2.833748 5.086027 2.442633 5.298497 6.283271 2.447997 5.154749 5.196626 6.251156 1.412010 5.875952 6.069282 7.264383 1.415866 7.256230 0.000000 9.414664 4.433180 6.726286 8.592714 7.794205 1.480080 9.069399 6.888785 9.822064 7.613010 2.468411 9.753679 5.512753 3.019046 7.698697 11.108208 7.180925 5.425195 6.706763 11.054746 4.882884 11.680321 5.868362 0.000000 8.910814 4.785877 6.764870 8.171213 7.197355 1.480164 8.226914 6.335672 9.003832 7.108473 2.448760 8.708357 4.941457 3.816921 7.342120 10.126701 6.744482 6.114962 7.010494 9.875987 4.399691 10.534416 5.468718 2.448233 0.000000 7.433677 2.433499 4.415553 5.690244 5.137258 2.107563 6.277929 4.635537 7.291240 5.770409 1.105398 6.676395 3.332261 2.142805 4.976602 8.484891 5.904516 3.852578 4.531341 7.969350 3.550501 8.790882 4.950070 3.404633 2.611762 0.000000 9.059025 2.832167 5.537053 6.883582 6.699976 2.170730 7.907511 6.263881 8.970926 7.394161 1.119230 8.252911 4.967727 2.186968 6.298752 10.191954 7.461858 4.183716 5.215860 9.571757 5.055443 10.467305 6.409222 2.773574 2.791751 1.789714 0.000000 6.897576 2.122601 3.761264 5.863224 5.142056 2.595369 6.544461 4.389953 7.322270 5.251992 2.174719 7.362674 3.233841 1.110897 4.895438 8.694383 5.205196 2.708434 3.865751 8.730097 3.128721 9.326345 4.255855 3.088555 3.977157 2.627433 3.085963 0.000000 8.506154 2.124733 4.674024 6.563209 6.420266 3.002707 7.825770 5.935421 8.768364 6.937932 2.209939 8.454131 4.813064 1.111390 5.850351 10.125383 6.996854 2.722573 4.176638 9.855352 4.873071 10.617175 6.054121 2.984209 4.360682 3.063422 2.444905 1.808229 0.000000 4.991693 5.912954 4.154480 2.407529 2.730295 8.077418 2.169645 3.968745 3.432462 4.897483 7.141914 1.091367 4.641502 7.032969 2.820411 3.922867 6.165592 6.096975 4.911891 2.180986 5.969001 3.444652 6.624738 9.406440 8.357196 6.186657 7.653646 7.082981 7.980604 0.000000 4.983658 2.675272 2.527495 3.872887 2.720280 3.901618 3.950450 2.171274 4.880589 3.430776 3.227296 4.639191 1.093554 3.083894 2.865470 6.154827 3.920479 3.393510 3.392691 5.968293 2.178512 6.622233 3.441551 5.148614 4.546118 2.497914 4.122646 2.872860 4.171140 4.412202 0.000000 2.933864 9.220487 6.776759 6.093526 4.638291 10.516227 3.445428 4.992725 2.171592 4.380357 10.148492 3.926204 6.293238 9.891154 5.761398 1.094830 5.304959 9.141629 8.123750 3.442021 6.978460 2.183864 6.555112 11.757694 10.807477 9.308292 11.032953 9.376803 10.890061 5.017507 6.952252 0.000000 2.945267 7.206644 5.755895 6.949352 4.645118 7.130568 4.999660 3.443256 4.383400 2.172475 7.385070 6.306692 3.921766 7.087070 5.801986 5.307015 1.094957 7.289039 7.151337 6.983459 3.445728 6.560919 2.184138 8.015450 7.615031 6.956259 8.489686 6.163398 7.964951 6.963817 5.015208 5.269642 0.000000 6.552295 2.129466 2.537471 4.697762 4.652686 4.868561 6.082343 4.420356 6.917625 5.349600 4.004238 6.886623 3.889392 2.544932 3.923028 8.300866 5.756531 1.110174 2.159884 8.269908 4.403773 8.898920 5.329478 5.269925 6.194709 4.205764 4.614419 2.356878 2.775350 6.580299 3.507738 9.021146 6.677441 0.000000 7.947744 2.127155 3.369685 4.905342 5.608848 5.447780 6.952492 5.708179 8.000784 6.830288 4.261209 7.458404 5.145264 2.949432 4.546508 9.312486 7.377531 1.111601 2.167335 8.844795 5.827498 9.686367 6.924568 5.758880 6.690539 4.522750 4.442825 3.403281 2.813067 6.912993 4.448457 10.146237 8.350762 1.805782 0.000000 6.664278 2.603919 2.125122 2.486695 3.860384 6.183415 4.944668 4.536578 6.190382 5.837882 4.860024 5.135097 4.381372 4.054824 2.557995 7.345871 6.786081 2.188499 1.103826 6.473454 5.566922 7.465197 6.666108 7.031150 7.080357 4.491279 5.140566 4.443127 4.557256 4.463681 3.603479 8.300207 7.796727 3.089455 2.613411 0.000000 6.433312 3.388579 2.115506 3.077976 4.204041 6.927737 5.342367 4.776572 6.329452 5.815121 5.771078 5.838168 4.857298 4.580239 2.947206 7.543856 6.733986 2.181048 1.105466 7.124810 5.905440 7.887299 6.764767 7.566446 8.047186 5.608746 6.190682 4.672724 4.894105 5.424970 4.391548 8.368221 7.627697 2.574931 2.461525 1.799877 0.000000 5.747042 8.405253 6.477258 4.623116 4.670708 10.293498 3.435607 5.778405 3.910130 6.256132 9.482931 2.169583 6.676763 9.470266 5.091612 3.438583 7.490778 8.562545 7.317081 1.095029 7.855895 2.180002 8.216231 11.680447 10.400883 8.471339 10.008014 9.445762 10.449797 2.506308 6.667292 4.350581 8.034465 8.976845 9.377966 6.892448 7.689293 0.000000 5.754202 4.013960 4.556038 6.282176 4.667397 2.783145 5.764619 3.441004 6.246590 3.917896 3.194305 6.674062 2.170697 3.366853 5.148234 7.485850 3.447579 4.806662 5.376294 7.853224 1.097542 8.215878 2.189588 3.850289 3.393845 2.964634 4.293419 2.662512 4.294053 6.661231 2.501389 8.031152 4.360318 4.469256 5.757064 5.824381 6.277801 8.645022 0.000000 4.991214 9.792620 7.509617 6.090651 5.379171 11.357346 3.929811 6.173270 3.433471 6.070743 10.781382 3.445570 7.334783 10.683670 6.214989 2.174906 7.164415 9.832697 8.636405 2.182957 8.275169 1.095089 8.201090 12.716311 11.491745 9.810618 11.492517 10.409373 11.701772 4.352197 7.686905 2.514450 7.370805 9.989309 10.756071 8.491779 8.916072 2.517780 9.223495 0.000000 4.997842 6.212516 5.845913 7.499799 5.379774 5.062894 6.166057 3.928968 6.063100 3.434165 5.690227 7.337348 3.441746 5.634899 6.270404 7.158633 2.174322 6.630084 6.985032 8.272652 2.183455 8.199753 1.095240 5.807842 5.505127 5.477794 6.791782 4.686521 6.442313 7.687086 4.349485 7.365108 2.514089 6.008707 7.626915 7.612888 7.674772 9.221301 2.527662 9.102186 0.000000 9.751423 5.424339 7.515155 9.418420 8.406161 2.120600 9.633861 7.368736 10.272662 7.930767 3.416399 10.378907 6.005367 4.001480 8.456264 11.531748 7.313265 6.379028 7.630419 11.634750 5.149190 12.169689 5.935309 1.104267 2.653247 4.218000 3.781173 3.866973 4.012808 10.111097 5.801555 12.108920 8.044874 6.115002 6.765630 8.002723 8.482581 12.296233 4.079677 13.183796 5.673107 0.000000 9.175492 4.142069 6.339570 8.368012 7.629319 2.131770 8.979404 6.735834 9.703658 7.427434 2.739996 9.752983 5.440926 2.676348 7.448915 11.043491 7.020716 4.877993 6.253482 11.091634 4.849618 11.684949 5.776345 1.103630 3.404729 3.741216 3.147892 2.591856 2.414866 9.433122 5.123384 11.674262 7.838399 4.576815 5.147683 6.713195 7.006640 11.766900 3.929995 12.746388 5.747540 1.782555 0.000000 10.345971 4.765260 7.335137 9.084461 8.517153 2.177194 9.790148 7.730620 10.638975 8.557958 2.783833 10.365678 6.347246 3.457178 8.298689 11.913853 8.210843 5.806412 7.126522 11.677496 5.856240 12.397628 6.919003 1.119931 2.803524 3.774954 2.620227 3.824919 3.199282 9.919353 5.840125 12.617090 9.078343 5.806825 5.968728 7.335590 7.980967 12.230460 4.835323 13.431366 6.899934 1.800318 1.800720 0.000000 8.265583 4.740810 6.389961 7.576342 6.524900 2.123681 7.434683 5.717657 8.214751 6.513071 2.676653 7.841189 4.386920 4.049451 6.776978 9.267323 6.245415 6.101501 6.777038 8.949982 3.982232 9.611203 5.074906 3.401802 1.104388 2.358237 3.134067 4.180728 4.804556 7.510020 4.002286 9.963268 7.137270 6.248758 6.792871 6.767716 7.851842 9.447688 3.133749 10.538976 5.237752 3.652193 4.233330 3.818200 0.000000 9.863160 5.154258 7.402153 8.680124 7.946641 2.180063 8.963274 7.214512 9.836178 8.084888 2.787148 9.317989 5.828541 4.255917 7.966315 10.935650 7.804910 6.542154 7.470634 10.483320 5.431634 11.240996 6.557021 2.788292 1.119201 3.030775 2.666423 4.654522 4.635554 8.860575 5.288054 11.669019 8.699988 6.756961 6.980325 7.420637 8.511086 10.919959 4.452417 12.186332 6.622698 3.080442 3.820577 2.681297 1.799588 0.000000 9.241706 5.701971 7.527700 9.023084 7.840347 2.123210 8.833682 6.835363 9.478135 7.424319 3.403403 9.398857 5.468805 4.615254 8.116811 10.577619 6.858833 6.951939 7.878051 10.518752 4.672119 11.068439 5.514290 2.676434 1.104455 3.616580 3.805797 4.580624 5.099549 9.141929 5.263037 11.174391 7.617866 6.897492 7.551709 8.032495 8.889588 11.089823 3.632437 12.002488 5.334605 2.402839 3.657108 3.141634 1.788127 1.799044 0.000000 C19H22N2O3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.27989999999977 AuxInfo=1/0/N:24,25,20,21,22,23,12,13,16,17,11,14,18,19,7,8,9,10,15,6,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:47SOOO1NNC3C3C3C3CC3C3CC3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s1s7;s1s8;s6;s7;s8;s2s11;s3s4s5;s9;s10;s2;s3s18;s12;s13;s16s20;s17s21;s6;s6;s11;s11;s14;s14;s12;s13;s16;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3309680 0.1179543 0.1024101 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= 19701 NPrTT= 99380 LenC2= 16556 LenP2D= 50418. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 5.16D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 291 291 291 291 291 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1468.49579442269 -1468.35365127345 0.142143149244 -1468.76956935763 -0.415918084185 -1468.76029139102 0.009277966610 -1468.90755746779 -0.147266076769 -1468.95354397593 -0.045986508143 -1468.95493788516 -0.001393909223 -1468.95527273941 -0.000334854250 -1468.95529694189 -0.000024202480 -1468.95532950649 -0.000032564607 -1468.95532927151 0.000000234978 -1468.95532996876 -0.000000697250 -1468.95533015073 -0.000000181968 -1468.95533022478 -0.000000074046 -1468.95533023153 -0.000000006747 -1468.95533023186 -0.000000000337 -1468.95533023193 -0.000000000064 -1468.95533023190 0.000000000028 -1468.95533023 18 1.462618647694e+03 -8.124539361007e+03 2.851798642603e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1060897277. IVT= 296984 IEndB= 296984 NGot= 2818572288 MDV= 1771583924 LenX= 1771583924 LenY= 1771492279 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= 45753 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 2818571512 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1060614219. 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= 45753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.97D-14 1.00D-09 XBig12= 4.99D+02 9.41D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.97D-14 1.00D-09 XBig12= 1.24D+02 2.92D+00. 141 vectors produced by pass 2 Test12= 1.97D-14 1.00D-09 XBig12= 7.22D-01 1.17D-01. 141 vectors produced by pass 3 Test12= 1.97D-14 1.00D-09 XBig12= 4.41D-04 1.60D-03. 97 vectors produced by pass 4 Test12= 1.97D-14 1.00D-09 XBig12= 7.45D-08 3.09D-05. 14 vectors produced by pass 5 Test12= 1.97D-14 1.00D-09 XBig12= 1.26D-11 2.65D-07. 3 vectors produced by pass 6 Test12= 1.97D-14 1.00D-09 XBig12= 2.43D-15 5.27D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 678 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 247.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 316.857 -9.914 243.569 -22.506 27.362 183.338 518.606 -10.079 466.155 -29.524 100.606 336.710 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4428.300S 2017-04-17T03:36:17.000+02:00 -88.09952 -18.80070 -18.76938 -18.74853 -14.05593 -14.00061 -10.04868 -9.96011 -9.95810 -9.95729 -9.95522 -9.94621 -9.94336 -9.94237 -9.92440 -9.91779 -9.91593 -9.91354 -9.91303 -9.91042 -9.90911 -9.90891 -9.90815 -9.90761 -9.90374 -7.70090 -5.72394 -5.71941 -5.70989 -1.01304 -0.94080 -0.92730 -0.88784 -0.84323 -0.78669 -0.78436 -0.73178 -0.71706 -0.69197 -0.68182 -0.67831 -0.66429 -0.64324 -0.63318 -0.60209 -0.58267 -0.57054 -0.55709 -0.54525 -0.53059 -0.52427 -0.50751 -0.49659 -0.48255 -0.46213 -0.44142 -0.43347 -0.43109 -0.43056 -0.42274 -0.41437 -0.41241 -0.40679 -0.39936 -0.39816 -0.38907 -0.38598 -0.37820 -0.37647 -0.37457 -0.36686 -0.35234 -0.35164 -0.33902 -0.33557 -0.33037 -0.33010 -0.32826 -0.32184 -0.31770 -0.31604 -0.30735 -0.30214 -0.29513 -0.27472 -0.27166 -0.26194 -0.25072 -0.23816 -0.23015 -0.21965 -0.21232 -0.20623 -0.18253 -0.17138 -0.05098 -0.04519 -0.03938 -0.03713 -0.00432 0.00401 0.02705 0.03500 0.05102 0.07037 0.08358 0.08755 0.09299 0.09541 0.10111 0.10671 0.11161 0.11820 0.12126 0.12253 0.12764 0.13331 0.13457 0.13791 0.14235 0.14593 0.14967 0.15253 0.15607 0.16041 0.16279 0.16543 0.17245 0.17665 0.18501 0.18625 0.19137 0.19383 0.19962 0.21023 0.21807 0.22256 0.23099 0.23324 0.23917 0.24733 0.25367 0.25680 0.25858 0.26309 0.26858 0.27398 0.27775 0.28029 0.28907 0.29247 0.29716 0.30162 0.30639 0.31354 0.32221 0.32355 0.33213 0.33737 0.33823 0.34394 0.34843 0.34963 0.35643 0.35723 0.36273 0.36441 0.36640 0.36704 0.37371 0.37723 0.38176 0.38638 0.38917 0.39831 0.40308 0.40393 0.40914 0.41496 0.42612 0.43145 0.44151 0.44516 0.44865 0.45684 0.46015 0.46638 0.46798 0.47924 0.48793 0.49327 0.49783 0.51262 0.51564 0.52928 0.55677 0.56010 0.56909 0.58333 0.58735 0.60277 0.61159 0.61542 0.62154 0.63033 0.64957 0.66315 0.67394 0.68644 0.69981 0.70431 0.70696 0.72913 0.74500 0.75957 0.76626 0.77641 0.78928 0.80040 0.81615 0.82427 0.83585 0.84965 0.85435 0.88008 0.89042 0.89983 0.91014 0.91931 0.92702 0.93140 0.93307 0.94281 0.96325 0.97279 0.97928 0.98380 0.99147 1.01155 1.01539 1.02384 1.03821 1.04252 1.04939 1.07436 1.07538 1.10372 1.11120 1.11989 1.12791 1.13931 1.14962 1.15518 1.17132 1.18124 1.19896 1.21107 1.22717 1.24146 1.26435 1.28727 1.30165 1.30937 1.34661 1.35866 1.36998 1.45074 1.48765 1.51151 1.53501 1.66425 1.75383 1.75801 5.13220 5.15875 5.25304 7.50482 22.27017 22.34085 22.40304 22.47608 22.49935 22.52544 22.55152 22.56134 22.57320 22.58647 22.58924 22.59975 22.63867 22.65179 22.66695 22.68291 22.69589 22.77535 22.79528 31.51133 31.53813 41.51169 41.53150 41.56209 191.77212 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 S O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.238988 -0.292685 -0.286380 -0.264777 -0.377976 -0.112520 0.494948 0.492006 -0.352574 -0.349017 -0.368128 -0.305388 -0.294015 -0.279976 0.246401 -0.263274 -0.265178 -0.246084 -0.253093 -0.233670 -0.243227 -0.241311 -0.265908 -0.617501 -0.606997 0.230762 0.201564 0.223903 0.201116 0.279224 0.272272 0.249681 0.249140 0.205910 0.199732 0.249731 0.216935 0.231360 0.276660 0.232086 0.231554 0.223569 0.234852 0.191146 0.230172 0.193169 0.222799 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S O O O N N C C C C C C C C C C C C C C C C C C C 0.238988 -0.292685 -0.286380 -0.264777 -0.377976 -0.112520 0.494948 0.492006 -0.352574 -0.349017 0.064198 -0.026163 -0.021743 0.145043 0.246401 -0.013593 -0.016037 0.159558 0.213572 -0.002310 0.033433 -0.009224 -0.034354 0.032066 0.039143 0.00000 1.66773723e+00 -4.11490851e-01 6.64465329e-02 3.16857236e+02 -9.91430049e+00 2.43569457e+02 -2.25055959e+01 2.73623304e+01 1.83337899e+02 -7.0598 -0.0006 0.0007 0.0008 2.6431 3.9282 13.0746 26.6892 35.8900 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.6893 26.6325 35.8663 49.5728 53.7548 64.9424 73.9164 78.8324 89.0085 107.1364 142.4260 154.4894 162.8542 196.0853 199.1478 224.8329 228.8273 238.1229 244.7365 264.7548 295.2173 318.3444 328.3337 344.2531 346.8366 364.3299 374.7564 400.0300 428.8633 439.3161 451.1978 457.3931 458.9902 517.2836 521.3955 525.1353 553.6941 622.2388 649.6473 675.3252 687.8241 690.7616 717.5760 726.0895 757.3991 769.0091 777.8473 791.7389 809.0362 822.1276 857.1056 861.9100 866.4366 925.0292 939.0232 947.2516 969.4116 980.1389 990.6714 1002.7406 1021.6900 1022.3666 1027.8593 1031.3837 1032.8860 1051.0737 1059.8103 1067.1792 1075.7455 1085.4554 1095.8112 1121.1293 1125.9580 1136.0264 1145.7992 1172.7324 1175.2700 1181.0714 1191.2117 1205.3364 1224.7566 1237.5555 1243.7117 1260.7902 1262.8677 1280.0346 1281.0112 1302.9419 1322.2324 1357.4288 1367.3020 1373.4218 1380.9866 1404.0441 1419.9525 1426.5768 1433.1320 1444.8952 1458.3487 1459.8815 1461.4947 1462.7370 1464.9703 1474.4855 1475.2286 1479.6783 1484.7241 1491.3461 1576.0825 1585.2588 1590.2946 1601.0921 1628.7306 2856.6155 2860.7583 2876.1563 2932.0872 2947.0847 2992.4417 3002.6068 3018.4767 3024.4718 3030.1768 3041.8275 3081.6937 3086.1990 3088.8633 3113.0044 3135.7012 3139.2981 3148.8067 3159.6059 3166.2776 3166.3714 3194.5133 4.3335 4.6961 3.4591 6.8395 4.4996 5.4812 5.0091 3.3558 4.2679 4.0365 3.2209 3.5254 3.3210 3.2411 5.5670 4.8792 1.3784 1.4877 1.6669 3.5943 3.1277 3.9059 3.5270 5.1693 2.2928 7.7572 8.1516 6.7008 5.8105 3.2259 3.2392 2.5440 3.8258 4.7105 4.1408 3.7338 4.6414 6.5496 6.1495 6.8094 8.6593 7.4055 4.2543 3.9357 1.3371 2.6516 1.7315 3.7247 1.4555 3.8249 1.3902 1.8522 1.4997 4.2398 1.4438 1.3891 3.5107 1.3255 3.5533 1.3294 5.8099 2.2861 3.8965 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