Gaussian 09 GINC-KIMIK2100 CBGUSER 000121343 EM64L-G09RevD.01 28-Aug-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 344.19439999999975 0 1 AuxInfo=1/0/N:24,25,14,18,21,23,15,11,17,22,13,16,19,12,20,26,9,10,8,7,5,3,1,4,6,2/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,21.1,22.1,24.1,25.1/rA:44OOO1O1O1O1NNNNCCC3CC3C3C3CC3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s8;s1s11;s7s12;s7s11;s13;s7;s15s16;s2s15;s3s16;s4s17;s19;s9s20s21;s5s8;s21;s23;s2s6s10;s11;s12;s14;s14;s8;s18;s18;s1;s24;s24;s24;s9;s9;s25;s25;s25;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11495.inp" -scrdir="/scratch/" chk=000121343.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 000121343 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 18 18 19 20 21 21 23 24 24 24 25 25 25 12 34 18 26 19 20 23 26 13 14 16 11 23 31 22 38 39 26 43 44 12 14 27 13 28 15 29 30 17 18 17 19 20 32 33 21 22 22 24 25 35 36 37 40 41 42 1.4201 0.9727 1.4278 1.3661 1.2272 1.2258 1.2283 1.2265 1.3647 1.4528 1.3502 1.4456 1.3839 1.0163 1.3703 1.0128 1.0105 1.373 1.0145 1.0145 1.5543 1.5472 1.0963 1.4771 1.0941 1.3704 1.093 1.0944 1.4303 1.4751 1.3834 1.4326 1.4428 1.0976 1.0953 1.5113 1.5158 1.356 1.506 1.5053 1.0953 1.0922 1.0954 1.0935 1.0934 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 18 13 13 14 11 11 23 22 22 38 26 26 43 8 8 8 12 12 14 1 1 1 11 11 13 7 7 12 7 7 7 11 11 29 13 13 17 7 7 17 15 15 16 2 2 2 15 15 32 3 3 16 4 4 17 19 19 22 9 9 20 5 5 8 21 21 21 35 35 36 23 23 23 40 40 41 2 2 6 1 2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 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 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 34 26 14 16 16 23 31 31 38 39 39 43 44 44 12 14 27 14 27 27 11 13 28 13 28 28 12 15 15 11 29 30 29 30 30 17 18 18 17 19 19 16 20 20 15 32 33 32 33 33 16 21 21 17 22 22 22 24 24 20 21 21 8 25 25 35 36 37 36 37 37 40 41 42 41 42 42 6 10 10 107.6114 115.8693 113.3157 111.3526 135.3316 123.1474 117.9522 118.7524 119.553 121.1551 119.2919 121.3785 121.3935 117.228 110.5182 110.8344 108.0232 105.8511 111.8064 109.8282 109.5835 107.9978 109.6014 102.3508 113.2168 113.7696 111.2103 108.0336 140.7523 102.3777 109.3918 106.7911 114.2984 111.9478 111.3642 105.9731 126.4682 127.5587 106.3249 129.4361 124.2389 108.3152 129.8235 121.8614 110.0144 108.7563 109.808 109.6381 111.1285 107.4298 124.0375 120.9481 115.0143 122.5943 122.1282 115.2775 121.3995 113.9101 124.6903 112.7427 125.0492 122.208 125.9208 121.8423 112.2283 110.1569 113.7047 110.1533 107.0926 108.4332 107.107 109.6514 109.4151 110.4116 109.266 108.6027 109.4735 125.1515 110.5497 124.2988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 34 34 34 26 26 26 18 18 14 14 16 16 13 13 13 16 16 16 13 13 14 14 23 23 23 31 31 31 11 11 31 31 38 38 39 39 43 43 44 44 8 8 8 14 14 14 27 27 27 8 8 8 12 12 12 27 27 27 1 1 11 11 28 28 7 7 12 12 13 13 18 18 13 13 13 17 17 17 7 7 19 19 7 7 17 17 15 15 16 16 3 3 16 16 4 4 17 17 19 19 24 24 19 19 19 22 22 22 5 5 5 8 8 8 1 1 1 2 2 2 2 2 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 12 12 12 18 18 18 26 26 13 13 13 13 14 14 14 14 14 14 16 16 16 16 11 11 11 11 11 11 23 23 23 23 22 22 22 22 26 26 26 26 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 24 24 25 25 25 25 25 25 11 13 28 15 32 33 6 10 12 15 12 15 11 29 30 11 29 30 17 19 17 19 12 14 27 12 14 27 5 25 5 25 20 21 20 21 2 6 2 6 1 13 28 1 13 28 1 13 28 7 29 30 7 29 30 7 29 30 7 15 7 15 7 15 17 18 17 18 16 20 16 20 2 32 33 2 32 33 15 20 15 20 3 21 3 21 4 22 4 22 22 24 22 24 9 21 9 21 9 20 9 20 35 36 37 35 36 37 40 41 42 40 41 42 179.7006 -69.5496 54.8915 -179.9945 59.9106 -57.3822 -0.0135 -179.9968 0.3766 179.8178 -179.7284 -0.2872 -13.8283 -135.4202 103.9414 166.3108 44.7189 -75.9195 0.228 -179.6738 -179.9092 0.189 152.4806 -90.489 29.8741 -32.0027 85.0276 -154.6092 -0.006 178.9365 -175.4887 3.4538 -0.0098 179.9714 -179.937 0.0442 0.002 -179.9814 179.9911 0.0077 -146.423 99.1446 -23.736 93.5087 -20.9237 -143.8043 -26.0547 -140.4871 96.6323 -98.7587 19.4086 147.2059 21.1026 139.27 -92.9328 141.9579 -99.8748 27.9225 -102.3931 78.4468 13.1958 -165.9643 135.702 -43.4582 0.2191 -179.7218 179.3957 -0.5452 -0.0845 179.9481 179.8555 -0.1119 -90.0668 29.4925 148.1029 90.0049 -150.4358 -31.8254 -0.0838 179.8867 179.8245 -0.205 0.2566 -179.8673 -179.6294 0.2467 0.1018 -179.9911 -179.8618 0.0454 179.7364 -0.2909 -0.1439 179.8288 -0.0608 179.9574 -179.9684 0.0498 -179.9752 0.0043 0.0552 -179.9653 -59.6218 -179.8279 59.95 120.3498 0.1437 -120.0784 -14.7654 105.059 -134.3897 166.2427 -73.9329 46.6184 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 250 264 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 95866 LenC2= 15359 LenP2D= 47510. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 1.24D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.00154 0.00221 0.00273 0.00420 0.00913 0.00999 0.01139 0.01283 0.01388 0.01394 0.01439 0.01620 0.01720 0.01796 0.01890 0.01906 0.01993 0.02045 0.02074 0.02092 0.02145 0.02262 0.02574 0.03196 0.03615 0.03955 0.04266 0.04294 0.04734 0.05060 0.05338 0.05510 0.05821 0.06484 0.06923 0.06945 0.07047 0.07175 0.07301 0.07509 0.07573 0.08386 0.08596 0.09628 0.11448 0.12198 0.14227 0.14700 0.15557 0.15963 0.15973 0.15981 0.16002 0.16009 0.16025 0.16077 0.16147 0.16307 0.16425 0.18658 0.19769 0.21483 0.22199 0.23289 0.23886 0.24465 0.24497 0.24938 0.24986 0.25018 0.25025 0.25062 0.25163 0.25246 0.25438 0.25599 0.26661 0.27192 0.28718 0.29930 0.30981 0.31704 0.32117 0.32293 0.33976 0.34027 0.34104 0.34208 0.34278 0.34313 0.34346 0.34393 0.34432 0.34464 0.34491 0.34551 0.34959 0.35819 0.37403 0.37877 0.38720 0.38979 0.39664 0.40016 0.42043 0.43609 0.44942 0.45267 0.45442 0.45605 0.45885 0.46444 0.47733 0.48653 0.48932 0.50893 0.51758 0.52579 0.53951 0.54680 0.57087 0.83627 0.92594 0.92702 0.92890 RFO step: Lambda=-8.65423910D-08. 1 2 3 0.00146650 0.00000326 0.00000000 0.00000292 0.00000009 0.00000009 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2.80950 1.88421 2.81901 2.69501 2.43125 2.41510 2.39272 2.36754 2.64633 2.79960 2.59739 2.77429 2.63510 1.93132 2.59600 1.93430 1.92008 2.59651 1.93431 1.92161 2.97157 2.95785 2.08327 2.83737 2.08873 2.65629 2.07949 2.08532 2.72695 2.84047 2.68478 2.78756 2.74160 2.09078 2.08251 2.77599 2.88170 2.64164 2.85786 2.88166 2.08218 2.09519 2.09527 2.08553 2.08527 2.08590 1.84460 2.03406 1.97637 1.91937 2.37929 2.12997 2.07258 2.08062 2.04255 2.13230 2.10833 2.10739 2.06461 2.10338 1.95233 1.94944 1.85454 1.84847 1.90262 1.95778 1.90467 1.94634 1.89523 1.80295 1.92193 1.99012 1.92361 1.90115 2.45073 1.78896 1.94345 1.90876 1.97708 1.95547 1.88872 1.84122 2.18857 2.25017 1.86677 2.23230 2.18411 1.89608 2.30118 2.08578 1.85602 1.88881 1.88951 1.99137 1.94650 1.88837 2.10934 2.15513 2.01871 2.17936 2.08451 2.01930 2.09910 2.06714 2.11695 1.95953 2.16435 2.15930 2.13025 2.13924 2.01369 1.90774 1.95400 1.95373 1.88368 1.88249 1.87954 1.90267 1.90199 1.98606 1.86929 1.89981 1.90053 2.16095 1.90103 2.22120 -2.57346 -0.59277 1.61445 2.16092 0.01438 -2.02856 0.32786 -2.81459 0.02478 -3.01189 3.05234 0.01567 -0.25307 -2.37223 1.82446 3.04401 0.92485 -1.16165 -0.00598 3.13225 2.98363 -0.16132 2.00643 -2.20818 -0.06802 -1.14210 0.92648 3.06664 -0.00057 3.13854 -3.13519 0.00391 -0.00208 3.14118 -3.14024 0.00302 0.21364 -2.92884 -3.06125 0.07946 -2.44343 1.76725 -0.36469 1.71211 -0.36039 -2.49233 -0.39770 -2.47020 1.68105 -1.75947 0.33649 2.47926 0.37003 2.46598 -1.67443 2.44371 -1.74352 0.39925 -1.82830 1.15719 0.21507 -3.08263 2.30066 -0.99704 -0.01833 3.04335 -3.00507 0.05661 0.01475 3.13744 -3.04309 0.07959 -0.38515 1.69554 -2.44148 2.65739 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-0.00019 0.00052 0.00036 -0.00012 0.00002 0.00006 0.00020 0.00033 0.00035 0.00054 0.00012 0.00014 0.00033 0.00023 0.00011 -0.00001 -0.00013 -0.00027 -0.00025 0.00002 0.00004 0.00001 0.00006 0.00016 0.00021 -0.00003 0.00012 -0.00005 0.00010 -0.00013 -0.00019 -0.00018 -0.00024 0.00009 0.00016 -0.00007 0.00000 0.00169 0.00173 0.00178 0.00184 0.00188 0.00193 0.00715 0.00704 0.00692 0.00767 0.00756 0.00744 2.80920 1.88427 2.81920 2.69478 2.43124 2.41508 2.39271 2.36749 2.64634 2.79957 2.59738 2.77428 2.63505 1.93132 2.59600 1.93430 1.92009 2.59658 1.93422 1.92161 2.97155 2.95786 2.08328 2.83745 2.08874 2.65618 2.07950 2.08530 2.72698 2.84045 2.68481 2.78754 2.74154 2.09077 2.08252 2.77605 2.88177 2.64156 2.85785 2.88166 2.08220 2.09521 2.09527 2.08546 2.08536 2.08588 1.84458 2.03407 1.97633 1.91935 2.37939 2.12995 2.07262 2.08059 2.04254 2.13228 2.10836 2.10761 2.06459 2.10324 1.95238 1.94935 1.85461 1.84843 1.90255 1.95787 1.90456 1.94615 1.89567 1.80286 1.92201 1.98996 1.92361 1.90118 2.45064 1.78899 1.94346 1.90878 1.97710 1.95539 1.88872 1.84124 2.18846 2.25024 1.86677 2.23234 2.18407 1.89606 2.30116 2.08582 1.85591 1.88878 1.88939 1.99160 1.94651 1.88837 2.10932 2.15514 2.01872 2.17938 2.08451 2.01927 2.09909 2.06715 2.11694 1.95954 2.16433 2.15932 2.13025 2.13921 2.01372 1.90769 1.95392 1.95379 1.88370 1.88256 1.87951 1.90259 1.90201 1.98612 1.86923 1.90000 1.90039 2.16106 1.90100 2.22113 -2.57606 -0.59565 1.61156 2.16202 0.01529 -2.02757 0.32672 -2.81566 0.02426 -3.01203 3.05213 0.01585 -0.25288 -2.37209 1.82458 3.04377 0.92457 -1.16195 -0.00623 3.13225 2.98379 -0.16092 2.00426 -2.21042 -0.07016 -1.14406 0.92444 3.06470 -0.00091 3.13767 -3.13575 0.00284 -0.00208 3.14124 -3.14053 0.00280 0.21266 -2.92976 -3.06167 0.07910 -2.44433 1.76668 -0.36506 1.71132 -0.36086 -2.49260 -0.39852 -2.47070 1.68074 -1.75925 0.33675 2.47948 0.37023 2.46623 -1.67422 2.44385 -1.74334 0.39939 -1.82742 1.15751 0.21567 -3.08258 2.30122 -0.99703 -0.01836 3.04315 -3.00455 0.05697 0.01464 3.13746 -3.04303 0.07979 -0.38483 1.69590 -2.44095 2.65751 -1.54495 0.60139 -0.00539 -3.13092 3.13921 0.01368 -0.00660 3.13390 3.13135 -0.01134 0.00853 -3.12685 3.12969 -0.00569 -3.14143 0.00348 0.00130 -3.13698 0.00383 -3.13949 3.13957 -0.00375 -3.13767 0.00586 0.00052 -3.13914 -0.00601 -2.09214 2.07860 3.13892 1.05280 -1.05965 -1.02061 1.01396 3.13831 2.12400 -2.12461 -0.00026 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000013 0.008836 0.001466 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.493167e-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 1 1 2 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 18 18 19 20 21 21 23 24 24 24 25 25 25 12 34 18 26 19 20 23 26 13 14 16 11 23 31 22 38 39 26 43 44 12 14 27 13 28 15 29 30 17 18 17 19 20 32 33 21 22 22 24 25 35 36 37 40 41 42 1.4867 0.9971 1.4918 1.4261 1.2866 1.278 1.2662 1.2528 1.4004 1.4815 1.3745 1.4681 1.3944 1.022 1.3737 1.0236 1.0161 1.374 1.0236 1.0169 1.5725 1.5652 1.1024 1.5015 1.1053 1.4056 1.1004 1.1035 1.443 1.5031 1.4207 1.4751 1.4508 1.1064 1.102 1.469 1.5249 1.3979 1.5123 1.5249 1.1018 1.1087 1.1088 1.1036 1.1035 1.1038 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 18 13 13 14 11 11 23 22 22 38 26 26 43 8 8 8 12 12 14 1 1 1 11 11 13 7 7 12 7 7 7 11 11 29 13 13 17 7 7 17 15 15 16 2 2 2 15 15 32 3 3 16 4 4 17 19 19 22 9 9 20 5 5 8 21 21 21 35 35 36 23 23 23 40 40 41 2 2 6 1 2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 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 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 34 26 14 16 16 23 31 31 38 39 39 43 44 44 12 14 27 14 27 27 11 13 28 13 28 28 12 15 15 11 29 30 29 30 30 17 18 18 17 19 19 16 20 20 15 32 33 32 33 33 16 21 21 17 22 22 22 24 24 20 21 21 8 25 25 35 36 37 36 37 37 40 41 42 41 42 42 6 10 10 105.688 116.5428 113.2378 109.9717 136.3232 122.0381 118.7502 119.2105 117.0293 122.1718 120.7986 120.7443 118.2934 120.5148 111.86 111.6944 106.2574 105.9095 109.0122 112.1727 109.1296 111.5168 108.5887 103.3015 110.1185 114.0255 110.2148 108.9278 140.4164 102.5 111.3515 109.3642 113.2785 112.04 108.2155 105.4944 125.3956 128.9251 106.9581 127.9015 125.1401 108.6374 131.8479 119.5064 106.342 108.2206 108.261 114.0972 111.5262 108.1956 120.8566 123.4797 115.6638 124.8684 119.4336 115.6971 120.2693 118.4382 121.2923 112.2728 124.0081 123.719 122.0546 122.5693 115.3759 109.3052 111.956 111.9405 107.9267 107.8585 107.69 109.015 108.9759 113.7929 107.1025 108.851 108.8923 123.8133 108.9213 127.2654 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 34 34 34 26 26 26 18 18 14 14 16 16 13 13 13 16 16 16 13 13 14 14 23 23 23 31 31 31 11 11 31 31 38 38 39 39 43 43 44 44 8 8 8 14 14 14 27 27 27 8 8 8 12 12 12 27 27 27 1 1 11 11 28 28 7 7 12 12 13 13 18 18 13 13 13 17 17 17 7 7 19 19 7 7 17 17 15 15 16 16 3 3 16 16 4 4 17 17 19 19 24 24 19 19 19 22 22 22 5 5 5 8 8 1 1 1 2 2 2 2 2 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 21 23 23 23 23 23 12 12 12 18 18 18 26 26 13 13 13 13 14 14 14 14 14 14 16 16 16 16 11 11 11 11 11 11 23 23 23 23 22 22 22 22 26 26 26 26 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 24 24 25 25 25 25 25 11 13 28 15 32 33 6 10 12 15 12 15 11 29 30 11 29 30 17 19 17 19 12 14 27 12 14 27 5 25 5 25 20 21 20 21 2 6 2 6 1 13 28 1 13 28 1 13 28 7 29 30 7 29 30 7 29 30 7 15 7 15 7 15 17 18 17 18 16 20 16 20 2 32 33 2 32 33 15 20 15 20 3 21 3 21 4 22 4 22 22 24 22 24 9 21 9 21 9 20 9 20 35 36 37 35 36 37 40 41 42 40 41 -147.4485 -33.9631 92.5013 123.8116 0.8241 -116.2279 18.785 -161.2639 1.4198 -172.5686 174.8862 0.8977 -14.4999 -135.9188 104.5339 174.4087 52.9898 -66.5575 -0.3427 179.4649 170.9493 -9.2432 114.9597 -126.5194 -3.897 -65.4376 53.0833 175.7057 -0.0324 179.8252 -179.6333 0.2243 -0.1191 179.9766 -179.9224 0.1733 12.2407 -167.8103 -175.3964 4.5526 -139.9985 101.2562 -20.895 98.0965 -20.6488 -142.8 -22.7866 -141.5319 96.3169 -100.8102 19.2795 142.0511 21.2009 141.2905 -95.9379 140.0143 -99.8961 22.8755 -104.7536 66.3023 12.3224 -176.6216 131.818 -57.1261 -1.0502 174.371 -172.1778 3.2434 0.8453 179.762 -174.3564 4.5602 -22.0677 97.1475 -139.8866 152.2574 -88.5274 34.4385 -0.3219 -179.3946 179.8638 0.7911 -0.3625 179.5733 179.4123 -0.6518 0.4882 -179.1587 179.3087 -0.3382 -179.9889 0.1922 0.0772 -179.7418 0.2269 -179.8685 179.8943 -0.2011 -179.78 0.3265 0.0337 -179.8598 -0.4412 -119.9698 118.9925 179.7418 60.2132 -60.8244 -58.8863 57.6928 179.4155 121.2569 -122.1641 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 344.19439999999975 AuxInfo=1/0/N:24,25,14,18,21,23,15,11,17,22,13,16,19,12,20,26,9,10,8,7,5,3,1,4,6,2/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,21.1,22.1,24.1,25.1/rA:44OOO1O1O1O1NNNNCCC3CC3C3C3CC3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s8;s1s11;s7s12;s7s11;s13;s7;s15s16;s2s15;s3s16;s4s17;s19;s9s20s21;s5s8;s21;s23;s2s6s10;s11;s12;s14;s14;s8;s18;s18;s1;s24;s24;s24;s9;s9;s25;s25;s25;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.854301 0.000000 5.928440 6.682519 0.000000 6.200114 3.525766 5.404262 0.000000 5.013377 8.270931 6.136472 9.196140 0.000000 5.523434 2.302202 8.704307 4.641886 9.758985 0.000000 3.160175 4.342531 2.977255 4.527667 4.844873 6.297857 0.000000 3.616326 6.230581 5.235329 7.120329 2.327796 7.595871 3.170616 0.000000 7.972347 6.005695 4.801573 2.706865 10.081276 7.334640 5.512544 8.331969 0.000000 5.314202 2.251264 8.699318 5.109009 10.144378 2.299403 6.464638 8.223793 7.518875 0.000000 2.431477 5.399144 4.709210 6.575021 2.903034 7.055451 2.338345 1.445629 7.824601 7.312183 0.000000 1.420086 3.975100 5.262958 5.697442 4.326513 5.539552 2.345837 2.465919 7.401689 5.838187 1.554285 0.000000 2.344105 3.276722 4.292877 4.300351 5.191192 5.093986 1.364699 3.191550 5.926034 5.406768 2.362177 1.477131 0.000000 3.203978 5.506201 3.203232 5.976130 3.580421 7.436416 1.452769 2.464663 6.762390 7.521535 1.547166 2.474505 2.354220 0.000000 3.312175 2.378285 4.624598 3.019841 6.501979 4.164739 2.213239 4.396431 4.994174 4.622474 3.721988 2.682408 1.370430 3.541650 0.000000 4.282847 4.407073 2.350811 3.591941 6.009339 6.366408 1.350185 4.351169 4.191449 6.525338 3.674927 3.557598 2.242143 2.592978 2.281025 0.000000 4.367622 3.335642 3.614617 2.343025 6.929431 5.156384 2.187877 4.981636 3.698787 5.460296 4.337657 3.713531 2.236651 3.633544 1.430294 1.383391 0.000000 3.801112 1.427850 6.066159 3.088496 7.518613 2.710006 3.646454 5.320856 5.588553 3.565536 4.745714 3.400427 2.541040 4.878043 1.475057 3.715387 2.606463 0.000000 5.538733 5.671025 1.227167 4.177149 6.562216 7.632560 2.516478 5.240736 3.795250 7.696886 4.662667 4.854218 3.640576 3.294483 3.664192 1.432590 2.489221 5.042214 0.000000 5.705624 3.822044 4.178433 1.225830 8.293580 5.358092 3.567819 6.346215 2.404447 5.675745 5.771994 5.122624 3.652974 4.980657 2.602031 2.470343 1.442791 3.254026 2.951319 0.000000 6.683655 5.982024 2.386918 3.623663 8.030858 7.783136 3.794728 6.589443 2.418884 7.863494 6.057996 6.037813 4.671071 4.765939 4.270393 2.483388 2.858924 5.417083 1.511275 2.515439 0.000000 6.743113 5.260191 3.605510 2.403429 8.731902 6.851729 4.158629 7.017484 1.370346 7.025791 6.477534 6.133945 4.670098 5.392194 3.890077 2.827047 2.499361 4.741261 2.501646 1.515757 1.356041 0.000000 4.706450 7.598448 5.896915 8.417691 1.228324 8.937914 4.329538 1.383936 9.436477 9.553095 2.488578 3.741686 4.535031 3.322523 5.759840 5.464588 6.245651 6.703514 6.141823 7.584762 7.539282 8.116455 0.000000 7.987766 7.454238 2.771791 4.937805 8.816800 9.255684 5.034812 7.645573 3.002390 9.263408 7.172921 7.354360 6.058019 5.760258 5.761333 3.820254 4.360156 6.922603 2.529215 3.934624 1.506003 2.536039 8.431519 0.000000 5.912326 8.423994 6.743038 9.004209 2.392822 9.505752 5.340191 2.399434 10.004890 10.419547 3.782564 4.798344 5.477970 4.549564 6.538278 6.324475 7.002062 7.364621 6.949476 8.237286 8.230123 8.755324 1.505276 9.078980 0.000000 4.823884 1.366146 8.026657 4.288269 9.357983 1.226520 5.671900 7.291512 6.887310 1.372966 6.543313 5.040095 4.530931 6.801647 3.637866 5.737656 4.590630 2.367979 6.984798 4.868044 7.182741 6.325388 8.647822 8.643442 9.390318 0.000000 2.514113 6.033105 5.348470 7.501572 2.580038 7.704971 3.218268 2.067008 8.726464 7.757909 1.096332 2.209916 3.251366 2.178618 4.617021 4.550334 5.261406 5.565097 5.446289 6.697503 6.885809 7.370986 2.606547 7.929446 4.056301 7.128216 0.000000 2.063050 4.115000 6.118428 6.010612 4.567095 5.245085 3.203402 2.561880 7.929385 5.893091 2.225672 1.094104 2.163741 3.382443 3.061184 4.313076 4.262375 3.398429 5.648420 5.593001 6.748074 6.722032 3.803510 8.104722 4.600512 4.971102 2.830065 0.000000 4.251176 6.374744 2.828723 6.374680 3.372826 8.238759 2.087969 2.566029 6.835222 8.468213 2.231606 3.368798 3.166090 1.092998 4.221873 2.877296 4.076259 5.603114 3.198304 5.301074 4.681395 5.484612 3.116087 5.483422 4.170439 7.675964 2.831892 4.122442 0.000000 3.277186 5.751471 3.268708 6.363758 4.009536 7.836121 2.055920 3.356241 7.011342 7.598375 2.203887 3.014826 2.938175 1.094388 4.054796 2.993839 4.068591 5.374452 3.503693 5.348149 4.958102 5.659976 4.047669 5.846480 5.398034 7.059631 2.379914 4.045476 1.806611 0.000000 3.945197 5.952901 5.382365 6.654336 3.205701 7.119122 3.243194 1.016338 7.973422 8.005114 2.121359 2.606459 3.086297 2.963805 4.072339 4.258988 4.689674 4.876876 5.216795 5.972096 6.428666 6.719486 2.073980 7.547960 2.494303 6.951294 2.949090 2.424377 3.014058 3.980399 0.000000 3.603216 2.061857 6.664939 4.088896 7.181845 2.675518 3.991548 4.956945 6.571186 3.893934 4.550037 3.123549 2.714301 5.018900 2.113923 4.349647 3.430555 1.097574 5.737972 4.226739 6.267932 5.684392 6.308357 7.767757 6.875577 2.638099 5.329501 2.786439 5.746408 5.611372 4.453829 0.000000 4.878237 2.073246 6.384419 2.509178 8.285865 2.654790 4.299179 6.024679 5.135686 3.899467 5.603049 4.356106 3.372883 5.623203 2.130773 4.087516 2.806780 1.095293 5.268734 2.997022 5.373307 4.494506 7.391661 6.848555 7.903803 2.635107 6.499199 4.280200 6.219034 6.184036 5.452330 1.767632 0.000000 0.972714 3.131703 6.470037 5.905735 5.902306 4.668530 3.644065 4.334071 7.917600 4.415263 3.273537 1.949023 2.575920 3.987400 3.168960 4.588830 4.376792 3.288586 5.921038 5.596595 6.908521 6.778371 5.498919 8.286004 6.596773 3.959200 3.460263 2.270486 5.031359 4.093731 4.489088 3.055879 4.381232 0.000000 8.314866 8.069583 2.734529 5.577244 8.525016 9.821094 5.223187 7.478359 3.751202 10.002213 7.188795 7.542536 6.327639 5.786386 6.162478 4.123357 4.816506 7.382305 2.785506 4.542297 2.145825 3.241784 8.133338 1.095304 8.653931 9.282290 7.959300 8.245577 5.311557 5.980472 7.364342 8.129479 7.304604 8.692220 0.000000 8.835274 7.894033 3.858264 5.039812 9.867970 9.563204 5.944126 8.609621 2.643766 9.581804 8.149199 8.218454 6.857993 6.775760 6.388044 4.660895 4.958467 7.408287 3.494784 4.231489 2.187112 2.719299 9.436642 1.092193 10.030434 8.992062 8.936341 8.925651 6.532561 6.873379 8.444115 8.309975 7.199220 9.052772 1.759485 0.000000 8.033367 7.769545 2.735462 5.576177 8.863245 9.720782 5.228031 7.892573 3.748020 9.490755 7.282999 7.547830 6.330142 5.793410 6.163965 4.126733 4.817701 7.383436 2.788001 4.541618 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7.920302 9.167038 8.177212 7.594936 7.555297 8.498034 5.682460 4.949030 7.619640 5.045794 3.954770 3.961963 0.000000 8.887442 8.022309 5.090854 3.689622 11.335305 9.323441 6.228947 9.239532 1.016064 10.236494 8.601964 8.281216 6.800936 7.394687 5.964224 4.855212 4.592432 6.699482 4.167414 3.372253 2.713111 2.099042 10.604421 2.657220 11.304938 9.175182 9.452409 8.917983 7.465606 7.534876 8.776687 7.007826 6.328365 8.444350 3.756104 2.492190 2.499177 1.773457 0.000000 6.116788 7.559478 8.232868 10.215101 2.767937 7.661287 6.400086 3.193884 11.452143 6.823166 4.496127 5.200008 6.207913 5.668490 7.361963 7.590963 8.128441 7.981135 8.443010 9.466015 9.744854 10.169306 2.154056 10.790559 1.103616 7.253064 4.577051 4.652132 5.537684 6.446194 3.363394 7.927824 9.063459 6.941403 10.472135 11.173614 11.698437 11.783257 12.126982 0.000000 6.605566 8.350295 7.508343 10.440206 2.760114 8.815050 6.271785 3.198895 11.282053 7.977372 4.498479 5.636984 6.470009 5.294161 7.713821 7.396076 8.209925 8.612295 7.970845 9.522423 9.323129 9.975170 2.153447 10.175811 1.103475 8.314923 4.547199 5.406923 4.869214 5.987612 3.369935 8.678240 9.649057 7.481676 9.697433 10.564570 11.098866 11.756852 11.839186 1.775359 0.000000 6.079587 7.272552 6.922208 9.129583 3.368417 7.500150 5.430691 2.579959 10.111739 7.068543 4.047863 4.855394 5.472648 4.837250 6.544241 6.446338 7.067273 7.361545 7.144485 8.310359 8.380455 8.862643 2.214018 9.342862 1.103812 7.175045 4.494624 4.458723 4.478204 5.766385 2.252896 7.270449 8.423844 6.811204 9.023126 9.629820 10.312400 10.501105 10.722404 1.795432 1.795781 0.000000 2.348194 2.417149 8.101001 7.040351 5.552066 3.246014 5.164139 5.039465 9.242364 1.023594 4.347105 3.021101 3.912060 5.438781 4.311684 6.108897 5.699908 3.845320 7.541474 6.859161 8.458524 8.172333 5.581004 9.917813 6.658906 2.091322 4.392275 2.686025 6.400819 5.730158 5.459748 4.249028 4.516402 2.210871 10.108926 10.571610 10.375631 9.149303 10.182633 6.590109 7.610607 6.884741 0.000000 4.028542 3.225690 9.428781 7.761157 6.482425 2.617663 6.451984 5.979812 10.168994 1.016874 5.639425 4.324820 5.110786 6.827980 5.296134 7.322573 6.739016 4.497514 8.791489 7.778498 9.618719 9.192782 6.388920 11.112806 7.163219 2.060695 5.786150 3.611707 7.689193 7.281508 6.236211 4.489889 5.175012 3.874731 11.375762 11.650454 11.626162 9.955349 11.149460 6.869932 8.192523 7.301476 1.771666 0.000000 0.2491412 0.1429710 0.0985472 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= 280 281 281 282 282 MxSgAt= 44 MxSgA2= 44. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 95866 LenC2= 15393 LenP2D= 47616. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 1.29D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 283 283 284 284 284 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1288.71331286503 -1288.86903503027 -0.155722165237 -1289.03699354745 -0.167958517181 -1288.07312402215 0.963869525303 -1289.20762752289 -1.134503500739 -1289.24775590393 -0.040128381043 -1289.28231535170 -0.034559447773 -1289.28813045751 -0.005815105803 -1289.28877215645 -0.000641698947 -1289.28880207000 -0.000029913548 -1289.28880967732 -0.000007607318 -1289.28866789412 0.000141783202 -1289.28866814703 -0.000000252914 -1289.28866826274 -0.000000115709 -1289.28866852371 -0.000000260971 -1289.28866864925 -0.000000125540 -1289.28866865222 -0.000000002969 -1289.28866865251 -0.000000000289 -1289.28866865250 0.000000000015 -1289.28866865252 -0.000000000027 -1289.28866865 20 1.285474116811e+03 -7.781847891214e+03 2.824150191751e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=979471464. IVT= 285630 IEndB= 285630 NGot= 2818572288 MDV= 1852199713 LenX= 1852199713 LenY= 1852111656 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= 43956 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.22059042e+00 -6.87409526e-03 5.11603660e-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 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014772856 0.014193575 -0.032863679 -0.000923789 -0.008339992 -0.035539440 -0.058629370 -0.038499798 -0.026893639 0.057599947 0.029192491 0.025345195 -0.019235539 -0.005740593 -0.048488950 0.001289941 0.016409125 0.044027731 -0.020578978 -0.007463925 -0.005287496 0.000350089 0.004729795 0.002281321 0.004671887 -0.005027680 0.000882748 0.002755044 0.001066143 -0.016904424 -0.005651744 -0.000435638 -0.005651059 -0.001491880 -0.009691796 0.008973388 -0.006251203 0.001105233 0.014273431 0.002188389 -0.005674190 -0.009722016 0.026123210 0.002896166 0.006793076 0.000971903 0.000455982 -0.000759958 0.012948054 0.012728182 0.004973496 -0.011472653 -0.005369278 0.029423029 0.066906316 0.004746781 0.024206249 -0.042836495 -0.028411026 -0.019957867 -0.036583489 -0.010227977 -0.014235556 0.019903438 0.015006923 0.009430044 0.014789696 0.004869933 0.039060333 0.002942217 0.003264977 0.001449260 -0.004400162 0.002357137 0.006489979 0.015613965 0.009496547 -0.025513121 -0.001315440 0.003652471 -0.002488754 -0.005448810 0.002819649 0.009660622 -0.006952387 -0.002692504 -0.002670514 -0.006932005 -0.004180109 -0.006463979 0.000587597 0.000437498 0.004787399 -0.003448620 0.006444706 0.004116426 0.004023823 -0.001073563 0.002766415 0.013538347 0.010316542 -0.003772465 -0.005769535 -0.003854482 0.000257810 0.007680662 -0.002498582 0.002283334 -0.003948243 -0.002958836 -0.004788630 0.002970595 0.006643073 0.002073686 0.001801439 -0.004108694 -0.000037402 -0.003559256 -0.001394256 -0.000225830 0.000841649 -0.005811609 0.006036414 0.001811687 0.003888254 0.007193646 -0.001666246 -0.004195574 -0.001321525 -0.000441195 0.000928917 0.006801276 0.066906316 0.016606179 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1289.33215264587 -1289.33217096351 -0.000018317639 -1289.33217078465 0.000000178864 -1289.33217094634 -0.000000161698 -1289.33217104389 -0.000000097542 -1289.33217106814 -0.000000024252 -1289.33217106918 -0.000000001045 -1289.33217106925 -0.000000000062 -1289.33217106924 0.000000000001 -1289.33217107 9 1.283484357069e+03 -7.770330616969e+03 2.819495869593e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=979471464. IVT= 285630 IEndB= 285630 NGot= 2818572288 MDV= 1852199713 LenX= 1852199713 LenY= 1852111656 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= 43956 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.00000 5.59060875e-01 -9.91498920e-01 8.21758163e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4210 -2.5201 2.0887 3.5683 -159.1420 -140.9007 -153.7603 -19.6712 -19.5823 -5.9066 -7.8743 10.3670 -2.4927 -19.6712 -19.5823 -5.9066 81.9080 0.5824 -9.9945 78.8910 -135.4849 69.3174 -20.7729 -15.8516 -9.8754 -55.5205 -6424.2882 -5934.5536 -713.9012 896.8733 -464.0582 260.6406 -279.9383 -124.3853 -26.3040 -2037.2878 -1137.7889 -1354.2273 46.6855 -118.9476 305.0886 0 -1289.3321711 7.518E-9 2.417E-5 -5.8543722,7.7075979,-1.8532257,-14.6250243,-14.5589651,-4.3914084 C01 [X(C16H18N4O6)] 0.5590609 -0.9914989 0.8217582 @ -0.000036983 -0.000022861 -0.000050485 -0.000003888 0.000009437 0.000069687 0.000005866 0.000009325 0.000001737 0.000004820 0.000005888 -0.000000960 -0.000008231 0.000031186 -0.000028888 0.000002605 0.000011196 -0.000024658 -0.000009960 -0.000021515 -0.000026110 -0.000001108 0.000014409 0.000016578 0.000003209 -0.000014467 0.000005383 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0.000012994 0.000007766 -0.000005175 0.000003855 -0.000001698 0.000001421 -0.000002456 -0.000003805 -0.000003774 -0.000007855 -0.000006308 0.000003481 -0.000007347 -0.000005246 -0.000005935 0.000003935 -0.000001347 0.000002305 0.000000686 0.000009357 0.000020003 -0.000007938 0.000006055 0.000003718 0.000000583 344.19439999999975 AuxInfo=1/0/N:24,25,14,18,21,23,15,11,17,22,13,16,19,12,20,26,9,10,8,7,5,3,1,4,6,2/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,21.1,22.1,24.1,25.1/rA:44OOO1O1O1O1NNNNCCC3CC3C3C3CC3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s8;s1s11;s7s12;s7s11;s13;s7;s15s16;s2s15;s3s16;s4s17;s19;s9s20s21;s5s8;s21;s23;s2s6s10;s11;s12;s14;s14;s8;s18;s18;s1;s24;s24;s24;s9;s9;s25;s25;s25;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2100 CBGUSER 000121343 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C16H18N4O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 344.19439999999975 0 1 AuxInfo=1/0/N:24,25,14,18,21,23,15,11,17,22,13,16,19,12,20,26,9,10,8,7,5,3,1,4,6,2/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,21.1,22.1,24.1,25.1/rA:44OOO1O1O1O1NNNNCCC3CC3C3C3CC3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s8;s1s11;s7s12;s7s11;s13;s7;s15s16;s2s15;s3s16;s4s17;s19;s9s20s21;s5s8;s21;s23;s2s6s10;s11;s12;s14;s14;s8;s18;s18;s1;s24;s24;s24;s9;s9;s25;s25;s25;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14746.inp" -scrdir="/scratch/" chk=000121343-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 000121343 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000290 0.000058 0.072520 0.016109 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.604687e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2378.0182386925 296 696 296 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 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344.19439999999975 AuxInfo=1/0/N:24,25,14,18,21,23,15,11,17,22,13,16,19,12,20,26,9,10,8,7,5,3,1,4,6,2/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,21.1,22.1,24.1,25.1/rA:44OOO1O1O1O1NNNNCCC3CC3C3C3CC3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s8;s1s11;s7s12;s7s11;s13;s7;s15s16;s2s15;s3s16;s4s17;s19;s9s20s21;s5s8;s21;s23;s2s6s10;s11;s12;s14;s14;s8;s18;s18;s1;s24;s24;s24;s9;s9;s25;s25;s25;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.867275 0.000000 6.065492 6.909251 0.000000 6.366807 4.683847 5.546404 0.000000 4.397752 6.695744 7.017763 9.549929 0.000000 4.698067 2.364763 8.614991 5.763351 7.589311 0.000000 3.312077 4.135151 2.979406 4.666602 5.174777 5.840772 0.000000 3.681644 5.343228 5.285127 7.477629 2.328461 6.267305 3.254349 0.000000 8.054106 7.042798 4.869773 2.678317 10.679356 8.318178 5.536001 8.567463 0.000000 3.174021 2.278735 8.529758 6.903555 6.171346 2.354194 5.565694 5.467387 9.263449 0.000000 2.493054 4.536770 4.718794 6.776442 2.850379 5.958409 2.376659 1.468092 7.905670 4.946653 0.000000 1.486724 2.979086 5.289373 5.868679 3.923268 4.473915 2.380874 2.519352 7.459370 3.527752 1.572486 0.000000 2.470274 2.795214 4.335173 4.444089 5.146460 4.474054 1.400377 3.292857 5.965871 4.215034 2.411135 1.501473 0.000000 3.320887 5.040085 3.192152 6.135394 4.063033 6.725250 1.481483 2.510795 6.802881 6.015365 1.565226 2.504401 2.406851 0.000000 3.393661 2.397183 4.716944 3.144278 6.516249 4.019411 2.283403 4.596351 5.036828 4.377550 3.816154 2.735589 1.405648 3.628845 0.000000 4.412449 4.602174 2.403737 3.677257 6.516551 6.286544 1.374481 4.512747 4.183414 6.400729 3.747519 3.603551 2.272687 2.651309 2.326198 0.000000 4.463261 3.763010 3.722130 2.420351 7.240648 5.332501 2.246502 5.195419 3.715219 5.814504 4.432642 3.765352 2.267591 3.717670 1.443042 1.420722 0.000000 3.780246 1.491753 6.194940 3.275285 7.306538 2.831609 3.733949 5.558011 5.702444 3.632996 4.840312 3.444490 2.585110 4.968775 1.503112 3.793017 2.658452 0.000000 5.703669 6.048178 1.286561 4.260399 7.345624 7.720523 2.560506 5.411352 3.774248 7.868468 4.752228 4.931211 3.709818 3.359694 3.752544 1.475114 2.570393 5.167532 0.000000 5.799098 4.680994 4.270042 1.278014 8.677838 6.046524 3.615884 6.590657 2.408434 6.871052 5.873248 5.192222 3.700662 5.051353 2.642083 2.480641 1.450790 3.357718 2.984889 0.000000 6.805044 6.659667 2.428645 3.709180 8.773475 8.232514 3.812797 6.766245 2.447328 8.684650 6.121614 6.094218 4.722072 4.792780 4.350446 2.492155 2.933579 5.556312 1.468990 2.578025 0.000000 6.831001 6.109557 3.676129 2.423665 9.318026 7.539053 4.176243 7.229846 1.373741 8.269481 6.550070 6.182738 4.702855 5.429899 3.930864 2.815134 2.519686 4.847343 2.486409 1.524931 1.397895 0.000000 4.455900 6.361911 6.434646 8.854702 1.266173 7.099302 4.597266 1.394432 9.950849 6.048084 2.504336 3.575707 4.598785 3.650012 5.916523 5.875854 6.580364 6.764351 6.702243 7.982711 8.089784 8.608832 0.000000 8.159453 8.163024 2.910238 4.960316 9.808670 9.735803 5.109434 7.879785 2.955734 10.176993 7.300668 7.459222 6.150525 5.859459 5.858845 3.882035 4.445868 7.062597 2.561424 3.967064 1.512313 2.537182 9.135413 0.000000 5.820395 7.373270 7.242819 9.640560 2.450983 7.732166 5.643522 2.468266 10.680353 6.960434 3.855744 4.790362 5.657478 4.832628 6.857967 6.798681 7.471196 7.657893 7.536748 8.798518 8.860308 9.382370 1.524910 9.837939 0.000000 3.528834 1.426140 8.015216 5.716907 6.776599 1.252848 5.134867 5.602578 8.180792 1.374017 5.086696 3.546845 3.734924 5.899168 3.502690 5.730047 4.916234 2.482050 7.199017 5.818084 7.846208 7.279718 6.430004 9.357175 7.268002 0.000000 2.492099 5.043840 5.390237 7.651942 2.336660 6.532255 3.270448 2.068045 8.773803 5.149206 1.102420 2.194883 3.285018 2.228834 4.668855 4.621416 5.326966 5.582111 5.547092 6.760890 6.941213 7.417744 2.520628 8.062891 4.031937 5.545716 0.000000 2.116537 2.962651 6.135530 6.270372 3.890951 3.859475 3.232079 2.556933 8.058224 2.976261 2.211357 1.105311 2.197161 3.391821 3.170165 4.377658 4.360877 3.546055 5.737703 5.731717 6.842461 6.829435 3.431228 8.234960 4.433616 3.066707 2.783167 0.000000 4.365158 5.981631 2.844325 6.624715 4.186306 7.499375 2.143086 2.597171 6.976610 6.926891 2.241035 3.406600 3.244752 1.100416 4.372082 3.008790 4.245194 5.774461 3.331207 5.466310 4.788387 5.619583 3.622237 5.665094 4.569733 6.773053 2.873427 4.128612 0.000000 3.427187 5.416998 3.252307 6.479812 4.461176 7.338247 2.120525 3.386456 6.996666 6.427277 2.227991 3.076209 3.028441 1.103502 4.143154 3.045072 4.137656 5.443232 3.546843 5.382965 4.942207 5.652138 4.329963 5.902023 5.627710 6.399807 2.429416 4.092241 1.785441 0.000000 4.257258 5.415713 5.079814 7.078816 3.231421 6.138866 3.193448 1.022012 8.114550 5.730058 2.154802 2.885046 3.272689 2.792015 4.403653 4.267823 4.895069 5.391889 5.125127 6.207638 6.392744 6.817475 2.092828 7.497682 2.592615 5.649390 2.993223 2.800042 2.680774 3.828143 0.000000 4.531840 2.116968 6.757137 3.511566 7.639798 2.326642 4.349501 5.806654 6.007204 3.797346 5.347948 3.982066 3.207559 5.582437 2.200325 4.384284 3.226501 1.106392 5.716601 3.763205 6.032469 5.251175 6.974943 7.518380 7.676835 2.485243 6.166127 3.808177 6.273722 6.206225 5.492916 0.000000 4.463735 2.114240 6.527934 2.784633 8.265064 3.441540 4.372768 6.547170 5.323507 4.313397 5.713501 4.351686 3.401172 5.670825 2.165498 4.171099 2.886575 1.102017 5.406142 3.167811 5.555803 4.661002 7.774654 7.017040 8.716698 3.166312 6.402987 4.571274 6.495262 6.002466 6.400579 1.788856 0.000000 0.997082 2.118789 6.203054 5.719280 5.373168 4.219869 3.455954 4.455079 7.570282 2.908191 3.270051 2.001548 2.443523 3.833293 2.953715 4.311685 4.083026 3.090602 5.655580 5.295517 6.588272 6.434024 5.347390 7.992017 6.653106 3.029601 3.426088 2.559949 4.908088 3.908062 4.885670 3.951840 3.630684 0.000000 8.192419 8.557631 2.409686 5.828297 9.415026 10.194967 5.094334 7.613351 4.030258 10.447060 7.084655 7.472704 6.297500 5.574518 6.248679 4.053546 4.916944 7.573535 2.588426 4.723450 2.145442 3.430226 8.782232 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8.612295 7.970846 9.522423 9.323128 9.975170 2.153447 10.175811 1.103475 8.314924 4.547199 5.406923 4.869214 5.987613 3.369936 8.678241 9.649057 7.481676 9.697434 10.564570 11.098866 11.756852 11.839186 1.775358 0.000000 6.079587 7.272553 6.922208 9.129583 3.368417 7.500150 5.430691 2.579960 10.111739 7.068543 4.047864 4.855394 5.472648 4.837250 6.544240 6.446337 7.067273 7.361545 7.144486 8.310359 8.380455 8.862644 2.214018 9.342863 1.103812 7.175045 4.494624 4.458723 4.478205 5.766385 2.252896 7.270449 8.423844 6.811204 9.023127 9.629821 10.312400 10.501105 10.722404 1.795432 1.795781 0.000000 2.348194 2.417149 8.101000 7.040350 5.552066 3.246014 5.164138 5.039465 9.242363 1.023594 4.347105 3.021102 3.912060 5.438782 4.311684 6.108897 5.699908 3.845319 7.541474 6.859161 8.458523 8.172333 5.581004 9.917813 6.658906 2.091322 4.392274 2.686026 6.400819 5.730158 5.459748 4.249028 4.516402 2.210871 10.108926 10.571610 10.375630 9.149303 10.182633 6.590110 7.610607 6.884741 0.000000 4.028541 3.225690 9.428781 7.761156 6.482425 2.617663 6.451983 5.979811 10.168993 1.016874 5.639425 4.324821 5.110786 6.827981 5.296134 7.322574 6.739016 4.497514 8.791489 7.778498 9.618718 9.192782 6.388920 11.112806 7.163219 2.060696 5.786149 3.611707 7.689193 7.281508 6.236211 4.489890 5.175012 3.874730 11.375763 11.650455 11.626162 9.955349 11.149460 6.869932 8.192523 7.301476 1.771666 0.000000 C16H18N4O6 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 0 344.19439999999975 AuxInfo=1/0/N:24,25,14,18,21,23,15,11,17,22,13,16,19,12,20,26,9,10,8,7,5,3,1,4,6,2/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,21.1,22.1,24.1,25.1/rA:44OOO1O1O1O1NNNNCCC3CC3C3C3CC3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s8;s1s11;s7s12;s7s11;s13;s7;s15s16;s2s15;s3s16;s4s17;s19;s9s20s21;s5s8;s21;s23;s2s6s10;s11;s12;s14;s14;s8;s18;s18;s1;s24;s24;s24;s9;s9;s25;s25;s25;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2491412 0.1429710 0.0985472 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= 18528 NPrTT= 95866 LenC2= 15393 LenP2D= 47616. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 1.29D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 283 284 284 284 284 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1288.76378639959 -1288.79104861436 -0.027262214770 -1288.70137260972 0.089676004634 -1286.54433430569 2.157038304035 -1286.54455653349 -0.000222227797 -1285.94694232572 0.597614207771 -1286.69791962779 -0.750977302079 -1272.47969689755 14.218222730239 -1288.32102407337 -15.841327175816 -1288.83087300285 -0.509848929478 -1289.05335428006 -0.222481277215 -1289.27023709231 -0.216882812244 -1289.31620358799 -0.045966495677 -1289.33102276900 -0.014819181014 -1289.33192114035 -0.000898371352 -1289.33212030891 -0.000199168558 -1289.33214940043 -0.000029091520 -1289.33216485058 -0.000015450151 -1289.33216759978 -0.000002749198 -1289.33216795455 -0.000000354769 -1289.33216799493 -0.000000040384 -1289.33216799901 -0.000000004082 -1289.33216799931 -0.000000000292 -1289.33216799933 -0.000000000024 -1289.33216799931 0.000000000017 -1289.33216800 25 1.283484330699e+03 -7.770330617319e+03 2.819495879929e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=979471952. IVT= 286118 IEndB= 286118 NGot= 2818572288 MDV= 1852199225 LenX= 1852199225 LenY= 1852111168 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= 43956 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=979198945. 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= 43956 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.91D-14 1.00D-09 XBig12= 1.02D+03 2.10D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.91D-14 1.00D-09 XBig12= 6.13D+02 4.60D+00. 132 vectors produced by pass 2 Test12= 1.91D-14 1.00D-09 XBig12= 1.72D+00 8.62D-02. 132 vectors produced by pass 3 Test12= 1.91D-14 1.00D-09 XBig12= 1.43D-03 3.44D-03. 110 vectors produced by pass 4 Test12= 1.91D-14 1.00D-09 XBig12= 2.65D-07 4.20D-05. 15 vectors produced by pass 5 Test12= 1.91D-14 1.00D-09 XBig12= 2.48D-11 4.84D-07. 3 vectors produced by pass 6 Test12= 1.91D-14 1.00D-09 XBig12= 6.72D-15 6.60D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 656 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 238.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 323.362 8.351 250.219 16.370 19.612 142.323 565.491 112.004 646.826 77.977 107.841 277.859 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4594.800S 2017-08-28T03:52:17.000+02:00 -18.81479 -18.77523 -18.77505 -18.75920 -18.75267 -18.73909 -14.08630 -14.04129 -14.03866 -14.03693 -10.06190 -10.01237 -10.01057 -9.99351 -9.98297 -9.97802 -9.97257 -9.96606 -9.96390 -9.96282 -9.95931 -9.94240 -9.93184 -9.92348 -9.91144 -9.89972 -1.01648 -0.96814 -0.96101 -0.95358 -0.94298 -0.93781 -0.93155 -0.86822 -0.86050 -0.84962 -0.79055 -0.74967 -0.73895 -0.70163 -0.68560 -0.67771 -0.64792 -0.64481 -0.60593 -0.59566 -0.57011 -0.55734 -0.55311 -0.54613 -0.51943 -0.51234 -0.50748 -0.48958 -0.47732 -0.47540 -0.45391 -0.45008 -0.44852 -0.43836 -0.43396 -0.42315 -0.41953 -0.40706 -0.40311 -0.40086 -0.39703 -0.39224 -0.38102 -0.37872 -0.37415 -0.37184 -0.36811 -0.36668 -0.35648 -0.35251 -0.34644 -0.34313 -0.33401 -0.33334 -0.32937 -0.32101 -0.30951 -0.30294 -0.26798 -0.25243 -0.24589 -0.24284 -0.24055 -0.23191 -0.22982 -0.22443 -0.21119 -0.21109 -0.19745 -0.13891 -0.05680 -0.03100 -0.02163 -0.01826 -0.00114 0.01992 0.04099 0.04216 0.05940 0.06642 0.07539 0.07960 0.08394 0.08766 0.09708 0.10035 0.10453 0.10856 0.11182 0.11444 0.11922 0.13301 0.13553 0.14034 0.14296 0.14482 0.15193 0.15402 0.15907 0.16346 0.16674 0.17399 0.18159 0.18350 0.19461 0.19782 0.20685 0.21362 0.21730 0.22480 0.22878 0.23515 0.23752 0.24161 0.24610 0.24907 0.25419 0.25734 0.26233 0.26476 0.26604 0.27898 0.28063 0.28703 0.29153 0.29878 0.30673 0.30969 0.31493 0.32322 0.32697 0.33917 0.34339 0.35021 0.35856 0.36111 0.37040 0.37361 0.37743 0.38239 0.38802 0.39000 0.39404 0.40106 0.41301 0.41660 0.42193 0.44012 0.44597 0.44959 0.46085 0.46756 0.47209 0.47898 0.48682 0.49055 0.49285 0.49486 0.51500 0.51808 0.52501 0.53004 0.53833 0.54737 0.56054 0.56883 0.57126 0.57939 0.59564 0.60933 0.61708 0.61969 0.63256 0.65025 0.66621 0.67666 0.68228 0.70767 0.71605 0.72298 0.75096 0.75964 0.77104 0.78172 0.78553 0.79421 0.79659 0.80672 0.81609 0.81717 0.83114 0.83591 0.85251 0.86351 0.86751 0.89035 0.90415 0.90930 0.91549 0.92237 0.93339 0.94021 0.95630 0.96800 0.98373 0.98726 0.99796 1.01411 1.03309 1.03930 1.04603 1.04996 1.06022 1.06230 1.07932 1.08737 1.09023 1.11120 1.11609 1.13225 1.14009 1.14732 1.15839 1.16814 1.17721 1.19581 1.20258 1.21834 1.25004 1.27037 1.28493 1.30133 1.31922 1.34797 1.41437 1.44528 1.49987 1.55336 1.63550 1.66757 1.68912 1.69873 1.73284 1.76150 22.29262 22.34660 22.39006 22.48278 22.52653 22.55548 22.57174 22.58395 22.59792 22.60853 22.62685 22.64742 22.66709 22.69370 22.75399 22.80739 31.43272 31.46422 31.47096 31.51878 41.47804 41.51623 41.52397 41.53581 41.54086 41.56595 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O O O O O N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.468162 -0.338093 -0.240622 -0.229790 -0.264450 -0.260686 -0.240430 -0.385991 -0.657806 -0.619533 -0.164404 -0.202095 0.206356 -0.423183 0.173910 0.080207 0.144843 -0.407565 -0.090016 -0.229466 0.272852 0.232719 0.260357 -0.848370 -0.777186 0.296142 0.318303 0.247948 0.273797 0.273351 0.308237 0.273044 0.264385 0.369854 0.289243 0.222099 0.223459 0.355963 0.335900 0.256560 0.258061 0.211416 0.355269 0.343573 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 26 O O O O O O N N N N C C C C C C C C C C C C C C C C -0.098308 -0.338093 -0.240622 -0.229790 -0.264450 -0.260686 -0.240430 -0.077754 0.034057 0.079310 0.153898 0.045853 0.206356 0.123966 0.173910 0.080207 0.144843 0.129865 -0.090016 -0.229466 0.272852 0.232719 0.260357 -0.113568 -0.051149 0.296142 0.00000 1.12993344e+00 -1.83629610e-01 8.13892026e-01 3.23362459e+02 8.35127018e+00 2.50219279e+02 1.63702910e+01 1.96115930e+01 1.42322741e+02 -6.9636 -3.9305 -0.0004 -0.0001 0.0004 5.2998 20.4091 24.7825 30.2836 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.3563 24.7724 30.2370 43.6713 60.1095 63.7249 72.8533 83.6970 89.8454 114.9137 115.7690 132.3521 143.4008 158.5961 159.0892 182.9006 185.7041 226.6116 234.9050 272.3762 276.0253 286.3401 307.4428 320.5665 327.2011 355.4905 367.0896 395.0552 406.4843 439.8797 444.0956 474.2962 486.6368 505.1162 519.8330 537.8432 542.6796 546.3127 570.3099 579.2754 596.0387 606.6942 638.6145 641.4261 646.4358 647.9203 673.1521 697.8690 707.2056 727.0105 737.6091 749.6645 810.8672 824.9969 828.1585 863.1266 876.2246 906.9327 931.3335 952.7776 978.7547 986.3535 991.0127 998.5118 1016.7138 1038.4998 1041.0162 1044.5810 1076.5700 1085.8336 1114.7898 1164.4461 1172.1436 1180.3854 1198.1319 1206.3888 1220.7249 1241.5475 1266.0325 1283.8077 1289.8672 1302.5853 1316.2034 1318.0624 1338.6947 1353.0993 1367.1704 1372.6745 1390.1657 1393.1028 1450.0046 1451.6974 1457.7249 1464.7704 1466.7730 1472.5055 1474.5351 1474.9985 1485.5566 1485.9295 1519.9693 1561.8500 1568.9939 1589.7066 1605.1277 1625.4391 1633.2366 1701.2373 2954.6008 2997.9203 3008.0926 3015.6800 3022.9040 3035.3031 3079.3899 3083.8847 3093.7389 3099.6787 3100.9516 3110.5683 3465.3726 3484.8575 3488.3473 3541.2245 3672.0993 3672.7942 7.0064 5.9036 6.3820 5.0343 3.0496 5.3278 1.4439 3.8538 4.1482 6.4547 6.3482 4.4321 4.5284 1.0963 4.9445 5.9307 6.1304 3.9957 6.9336 3.4661 3.8723 3.3359 4.8323 3.9063 4.2216 5.8805 5.4836 6.8264 3.9968 1.6364 2.4700 3.7036 3.8324 2.5758 3.0831 1.7837 1.3519 2.6051 1.9622 3.5399 4.0768 2.1618 2.2721 1.6681 4.3344 1.1688 5.7061 8.3443 6.0166 3.6958 8.9204 6.4566 5.4145 7.4154 6.0326 2.2943 4.4130 3.5549 4.3458 4.0850 2.7984 3.3696 1.6407 2.9087 2.2506 1.4669 1.9328 2.0436 2.9217 2.0610 2.5960 1.7025 1.9801 2.0842 1.2417 1.6954 2.2861 1.8370 1.5147 1.4465 2.6284 1.4319 2.3064 2.0495 1.7103 2.0161 2.7877 2.3688 1.2252 1.6169 1.0553 5.0800 2.6661 2.0712 1.5134 1.3126 1.6153 1.3275 1.1118 1.4647 7.4421 3.1537 8.8664 2.6109 1.1858 6.3215 3.2400 8.0690 1.0391 1.0361 1.0622 1.0866 1.0978 1.0631 1.0857 1.1010 1.0948 1.0989 1.0997 1.1030 1.0642 1.0530 1.0491 1.0778 1.0991 1.0997 0.0017 0.0021 0.0034 0.0057 0.0065 0.0127 0.0045 0.0159 0.0197 0.0502 0.0501 0.0457 0.0549 0.0162 0.0737 0.1169 0.1246 0.1209 0.2254 0.1515 0.1738 0.1611 0.2691 0.2365 0.2663 0.4378 0.4354 0.6277 0.3891 0.1866 0.2870 0.4909 0.5347 0.3872 0.4909 0.3040 0.2346 0.4581 0.3760 0.6999 0.8533 0.4688 0.5460 0.4044 1.0672 0.2891 1.5234 2.3944 1.7729 1.1509 2.8595 2.1379 2.0975 2.9736 2.4377 1.0070 1.9963 1.7228 2.2209 2.1849 1.5794 1.9315 0.9494 1.7087 1.3707 0.9321 1.2341 1.3138 1.9952 1.4317 1.9008 1.3601 1.6029 1.7110 1.0502 1.4538 2.0072 1.6683 1.4304 1.4047 2.5766 1.4314 2.3542 2.0978 1.8059 2.1748 3.0700 2.6297 1.3951 1.8488 1.3073 6.3077 3.3379 2.6183 1.9184 1.6768 2.0693 1.7016 1.4457 1.9054 10.1302 4.5326 12.8600 3.8875 1.8000 9.8404 5.0920 13.7594 5.3446 5.4866 5.6630 5.8221 5.9105 5.7710 6.0659 6.1692 6.1739 6.2205 6.2303 6.2879 7.5297 7.5341 7.5213 7.9634 8.7318 8.7404 4.0928 0.7295 3.4868 2.5924 10.8512 15.6728 1.3570 1.7919 3.8494 2.4513 6.4730 0.7330 3.8531 0.2372 16.4915 8.1314 6.8070 11.0161 2.5743 23.6958 3.1684 5.4533 2.0301 10.6622 0.5531 6.8666 12.1532 29.8135 12.9636 66.0539 16.4110 27.3450 17.6766 22.0332 60.6371 35.0889 149.8539 20.4202 77.2782 27.5026 8.9933 8.0627 131.4070 77.9280 2.1404 139.3866 1.0614 15.3060 28.7367 3.5852 4.9859 6.4148 41.1873 4.2327 12.0346 6.4560 2.7714 4.6824 52.2713 9.2501 68.1011 157.8941 6.9031 1.2943 38.8556 0.7268 8.8409 6.1724 196.0586 1.3501 30.1538 29.4789 1.1815 27.5305 3.6101 5.9433 14.3002 80.6766 34.4929 233.1789 250.8352 15.7504 41.5993 85.7282 26.7013 97.4854 46.7889 46.2791 76.6703 63.1074 12.1908 46.2048 65.8508 155.6946 87.4757 15.7315 96.3329 74.2586 39.2528 81.9326 213.5567 451.9466 51.9733 80.6981 102.5887 213.0318 129.4264 344.8684 45.9157 9.2526 15.3139 36.5694 25.7870 6.4071 13.8844 3.2215 1.6496 11.2921 15.1130 6.9400 21.3098 75.7028 128.3231 12.1530 70.2204 94.0796 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.04 -0.05 -0.09 -0.02 -0.03 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