Gaussian 09 GINC-KIMIK2123 CBGUSER 000085867 EM64L-G09RevD.01 14-Jun-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 280.1967999999998 0 1 AuxInfo=1/0/N:13,14,15,16,17,18,21,22,9,10,19,20,7,8,11,12,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:11.2,12.2,17.1,18.1,19.2,20.2/rA:50OON2N2N1N1CCCCCCCCCCCCC2C2CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1;s2;s7;s8;s3s9;s4s10;s7;s7;s8;s8;s11;s12;s5s11;s6s12;s1;s2;s9;s9;s10;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19917.inp" -scrdir="/scratch/" chk=000085867.chk nprocshared=8 mem=31GB #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 000085867 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 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 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 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 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 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 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 21 21 21 22 22 22 7 21 8 22 4 11 12 19 20 9 13 14 10 15 16 11 23 24 12 25 26 17 19 18 20 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 1.4292 1.4183 1.4293 1.4182 1.2459 1.4665 1.462 1.1607 1.1608 1.5519 1.5289 1.536 1.5518 1.536 1.5289 1.5465 1.0992 1.1004 1.5465 1.0994 1.1005 1.5346 1.4701 1.5347 1.4699 1.0945 1.0957 1.096 1.0964 1.0965 1.0953 1.0953 1.0966 1.0962 1.0959 1.0957 1.0945 1.0965 1.0971 1.0968 1.0965 1.0971 1.0969 1.0918 1.0961 1.0927 1.0919 1.0961 1.0928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A85 A86 A87 A88 7 8 4 3 1 1 1 9 9 13 2 2 2 10 10 15 7 7 7 11 11 23 8 8 8 12 12 25 3 3 3 9 9 17 4 4 4 10 10 18 7 7 7 27 27 28 7 7 7 30 30 31 8 8 8 33 33 34 8 8 8 36 36 37 11 11 11 39 39 40 12 12 12 42 42 43 1 1 1 45 45 46 2 2 2 48 48 49 1 2 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 21 21 21 21 21 21 22 22 22 22 22 22 21 22 11 12 9 13 14 13 14 14 10 15 16 15 16 16 11 23 24 23 24 24 12 25 26 25 26 26 9 17 19 17 19 19 10 18 20 18 20 20 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 111.2397 111.237 111.4387 111.4538 108.925 108.446 107.0573 113.9686 108.8284 109.3907 108.9199 107.0495 108.4538 108.8279 113.9674 109.397 119.5823 108.0878 106.9615 108.3722 106.8345 106.268 119.5863 108.0976 106.9582 108.3744 106.8303 106.2572 110.3757 107.159 106.3657 109.8024 113.456 109.4475 110.3703 107.1515 106.3641 109.8069 113.4647 109.4477 111.6264 113.1042 110.6537 106.9207 108.4616 105.7766 111.3075 110.5184 113.4886 107.907 107.4892 105.826 113.4835 110.5157 111.3151 105.822 107.4894 107.9109 110.648 113.0988 111.6202 105.7839 108.4676 106.9262 111.1608 113.0838 110.8227 107.4951 107.647 106.3498 111.1703 113.1105 110.8037 107.5009 107.6354 106.3363 114.2804 106.1924 113.0062 105.4557 111.7494 105.2618 114.2821 106.1971 113.0071 105.4575 111.743 105.2595 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A89 A90 A91 A92 5 6 5 6 19 20 19 20 11 12 11 12 1 1 1 1 -1 -1 -2 -2 180.5336 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.8081 179.9718 180.4918 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 21 21 21 7 7 7 22 22 22 8 8 8 11 4 4 4 3 3 3 1 1 1 13 13 13 14 14 14 1 1 1 9 9 9 14 14 14 1 1 1 9 9 9 13 13 13 2 2 2 15 15 15 16 16 16 2 2 2 10 10 10 16 16 16 2 2 2 10 10 10 15 15 15 7 7 7 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 3 3 3 9 9 9 19 19 19 4 4 4 10 10 10 20 20 20 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 7 7 7 21 21 21 8 8 8 22 22 22 4 11 11 11 12 12 12 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 9 13 14 45 46 47 10 15 16 48 49 50 12 9 17 19 10 18 20 11 23 24 11 23 24 11 23 24 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 12 25 26 12 25 26 12 25 26 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 3 17 19 3 17 19 3 17 19 4 18 20 4 18 20 4 18 20 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 175.4519 -60.0018 57.9309 59.1381 174.9505 -70.1464 175.4542 57.9407 -59.9993 59.1229 174.9413 -70.155 -179.9686 176.5196 56.9879 -60.0025 176.5229 56.9934 -59.9928 57.2474 -178.2332 -64.172 -63.9833 60.536 174.5972 173.6408 -61.8399 52.2213 -41.5802 79.0523 -162.4768 79.9163 -159.4512 -40.9802 -158.0169 -37.3844 81.0866 47.3556 167.2472 -74.0584 -70.2287 49.6628 168.3573 164.6696 -75.4389 43.2556 57.2491 -178.2165 -64.1647 173.6301 -61.8355 52.2162 -63.9871 60.5473 174.5991 -74.0727 167.2432 47.3436 168.3534 49.6693 -70.2303 43.2495 -75.4346 164.6658 -162.4765 79.0507 -41.5804 -40.9817 -159.4544 79.9144 81.0883 -37.3845 -158.0156 63.2741 -178.8063 -55.988 -61.1087 56.8108 179.6292 -175.2433 -57.3238 65.4946 63.2776 -178.8126 -55.9844 -61.1239 56.7859 179.6141 -175.2451 -57.3353 65.4929 56.5918 -64.4321 176.2617 -63.3073 175.6688 56.3626 171.5374 50.5135 -68.7927 56.5639 -64.4935 176.2129 -63.3268 175.6159 56.3222 171.5037 50.4464 -68.8473 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 260 300 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 50 50 50 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= 17766 NPrTT= 88956 LenC2= 15718 LenP2D= 48674. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 1.94D-03 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 260 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00211 0.00251 0.00285 0.00302 0.00313 0.00316 0.00329 0.00385 0.00428 0.00720 0.00780 0.00859 0.01025 0.01328 0.01455 0.01594 0.03042 0.03232 0.04332 0.04465 0.04653 0.04688 0.05220 0.05357 0.05407 0.05507 0.05513 0.05518 0.05532 0.05553 0.05624 0.05629 0.05636 0.05676 0.05750 0.05755 0.05966 0.06063 0.06322 0.06549 0.07025 0.07187 0.07277 0.07626 0.07637 0.08454 0.09293 0.09365 0.09710 0.09789 0.09883 0.10270 0.10697 0.10700 0.11278 0.12917 0.12922 0.14366 0.15230 0.15347 0.15791 0.15889 0.15962 0.15978 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16006 0.16015 0.16031 0.16081 0.16126 0.16163 0.16293 0.16319 0.16425 0.16859 0.16949 0.18027 0.18309 0.20231 0.20660 0.20781 0.23696 0.25135 0.25525 0.25875 0.26921 0.28021 0.28223 0.28314 0.28512 0.28888 0.29035 0.29157 0.29537 0.30324 0.31109 0.33174 0.33646 0.33658 0.33763 0.33842 0.33981 0.34004 0.34011 0.34032 0.34059 0.34069 0.34073 0.34084 0.34087 0.34101 0.34115 0.34131 0.34146 0.34158 0.34172 0.34190 0.34216 0.34309 0.34347 0.34496 0.34572 0.34607 0.35136 0.35774 0.36172 0.36586 0.37125 0.40637 0.41238 0.42699 0.42746 0.49354 0.85315 1.19044 1.27401 RFO step: Lambda=-9.34410690D-08. 1 2 3 0.00238984 0.00000254 0.00000000 0.00000104 0.00000000 0.00000000 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 A85 A86 A87 A88 A89 A90 A91 A92 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 2.82106 2.76160 2.82093 2.76159 2.41340 2.91153 2.91140 2.25401 2.25400 2.92636 2.91633 2.92512 2.92632 2.92508 2.91640 2.94055 2.08968 2.08808 2.94065 2.08966 2.08809 2.95021 2.80111 2.95024 2.80130 2.08521 2.08749 2.08762 2.08692 2.08857 2.08780 2.08781 2.08859 2.08694 2.08760 2.08749 2.08518 2.08673 2.08391 2.08329 2.08672 2.08391 2.08328 2.09312 2.08175 2.09774 2.09306 2.08173 2.09773 2.04380 2.04364 1.99261 1.99209 1.77978 1.96049 1.90848 1.98077 1.89629 1.93143 1.77986 1.90856 1.96060 1.89626 1.98024 1.93173 2.07986 1.90556 1.85590 1.84217 1.88528 1.88861 2.07958 1.90544 1.85612 1.84269 1.88505 1.88849 1.86631 1.81737 1.95850 1.90160 2.00982 1.89987 1.86702 1.81711 1.95838 1.90146 2.00969 1.89980 1.94385 1.93786 1.91868 1.88565 1.89278 1.88327 1.92833 1.93504 1.93514 1.89800 1.88784 1.87792 1.93520 1.93496 1.92812 1.87812 1.88786 1.89802 1.91858 1.93823 1.94337 1.88327 1.89286 1.88580 1.90970 1.92942 1.91400 1.90642 1.90028 1.90374 1.90971 1.92958 1.91398 1.90629 1.90034 1.90367 1.95778 1.83427 1.96229 1.89834 1.90646 1.90200 1.95764 1.83430 1.96223 1.89841 1.90649 1.90206 3.21054 3.10995 3.15029 3.20460 -2.96356 -0.83701 1.31437 1.13396 -3.08941 -1.02284 -2.96190 1.31600 -0.83589 1.13183 -3.09152 -1.02487 -3.00312 -2.71891 1.55261 -0.49928 -2.71379 1.55770 -0.49388 1.33079 -2.83572 -0.80182 -0.78173 1.33495 -2.91434 -2.93820 -0.82152 1.21238 -0.81107 1.29116 -2.90941 1.19652 -2.98444 -0.90182 -2.94953 -0.84730 1.23532 1.02721 3.13274 -1.06564 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0.00006 -0.00004 0.00004 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00004 -0.00005 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00004 -0.00003 -0.00006 0.00002 0.00000 -0.00004 0.00012 0.00004 -0.00009 -0.00002 -0.00002 0.00011 -0.00004 -0.00010 0.00009 -0.00003 0.00009 -0.00011 0.00001 -0.00010 0.00007 0.00003 0.00011 -0.00008 -0.00002 -0.00008 0.00004 0.00003 -0.00009 0.00010 0.00002 0.00000 0.00005 -0.00006 -0.00006 0.00002 0.00013 -0.00004 0.00003 -0.00008 -0.00002 -0.00013 0.00000 0.00003 0.00008 0.00005 0.00011 -0.00014 0.00001 0.00001 -0.00002 0.00003 0.00001 -0.00015 0.00012 0.00004 -0.00003 0.00001 0.00001 -0.00014 0.00000 0.00004 0.00009 0.00002 0.00001 -0.00008 -0.00005 0.00003 0.00001 0.00008 0.00002 -0.00007 -0.00007 0.00003 0.00002 0.00007 -0.00014 0.00001 0.00000 0.00010 -0.00002 0.00006 -0.00011 0.00000 -0.00001 0.00009 -0.00002 0.00007 -0.00053 -0.00007 0.00003 -0.00065 -0.00018 -0.00015 -0.00013 0.00147 0.00153 0.00161 -0.00032 -0.00024 -0.00024 0.00129 0.00134 0.00141 -0.00021 -0.00062 -0.00062 -0.00061 -0.00004 0.00003 0.00005 0.00050 0.00034 0.00033 0.00053 0.00037 0.00036 0.00060 0.00044 0.00043 -0.00002 -0.00008 -0.00010 -0.00001 -0.00008 -0.00010 -0.00012 -0.00019 -0.00021 0.00045 0.00044 0.00040 0.00043 0.00043 0.00038 0.00046 0.00045 0.00041 0.00067 0.00058 0.00056 0.00075 0.00065 0.00063 0.00069 0.00059 0.00058 0.00037 0.00041 0.00042 0.00039 0.00042 0.00043 0.00037 0.00040 0.00041 -0.00010 -0.00006 0.00001 -0.00009 -0.00005 0.00002 -0.00019 -0.00015 -0.00007 -0.00119 -0.00112 -0.00117 -0.00102 -0.00095 -0.00100 -0.00104 -0.00097 -0.00103 -0.00045 -0.00048 -0.00060 -0.00035 -0.00038 -0.00050 -0.00036 -0.00039 -0.00051 0.00011 0.00012 0.00010 0.00016 0.00017 0.00015 0.00015 0.00016 0.00014 0.00000 -0.00001 -0.00001 0.00008 0.00007 0.00007 0.00012 0.00012 0.00012 -0.00001 0.00004 -0.00002 0.00003 0.00002 0.00010 0.00005 0.00003 0.00003 0.00002 0.00003 -0.00002 0.00005 -0.00002 0.00002 0.00003 0.00001 0.00002 0.00003 0.00001 0.00003 0.00001 0.00008 0.00001 0.00007 -0.00004 0.00004 0.00002 0.00000 0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00004 -0.00005 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 0.00002 0.00002 0.00003 0.00002 0.00002 -0.00004 -0.00004 -0.00007 0.00001 -0.00003 -0.00001 0.00014 0.00001 -0.00006 -0.00004 -0.00006 0.00010 -0.00005 -0.00007 0.00012 -0.00005 0.00007 -0.00016 0.00005 -0.00010 0.00010 0.00004 0.00011 -0.00008 -0.00003 -0.00008 0.00004 0.00004 -0.00011 0.00010 0.00000 0.00001 0.00006 -0.00007 -0.00005 0.00001 0.00012 -0.00005 0.00005 -0.00007 0.00000 -0.00012 -0.00001 0.00006 0.00003 0.00004 0.00013 -0.00011 -0.00002 -0.00002 -0.00003 0.00004 -0.00003 -0.00011 0.00014 0.00005 -0.00004 -0.00002 0.00005 -0.00014 0.00000 0.00005 0.00002 0.00004 0.00002 -0.00006 -0.00002 0.00001 -0.00001 0.00006 0.00003 -0.00005 -0.00003 0.00001 0.00000 0.00005 -0.00010 0.00001 -0.00003 0.00010 -0.00003 0.00008 -0.00007 -0.00001 -0.00004 0.00009 -0.00004 0.00008 -0.00045 0.00000 0.00015 -0.00070 -0.00029 -0.00030 -0.00026 0.00026 0.00033 0.00040 -0.00051 -0.00044 -0.00042 0.00016 0.00023 0.00029 -0.00012 -0.00052 -0.00053 -0.00051 -0.00038 -0.00030 -0.00028 0.00012 -0.00011 -0.00010 0.00014 -0.00008 -0.00008 0.00024 0.00002 0.00002 0.00017 0.00016 0.00014 0.00013 0.00012 0.00010 0.00002 0.00001 -0.00001 0.00010 0.00010 0.00007 0.00010 0.00010 0.00006 0.00016 0.00016 0.00013 0.00092 0.00082 0.00082 0.00098 0.00088 0.00087 0.00095 0.00085 0.00084 0.00004 0.00007 0.00007 0.00010 0.00013 0.00012 0.00002 0.00005 0.00005 0.00016 0.00016 0.00021 0.00013 0.00014 0.00019 0.00009 0.00010 0.00015 -0.00203 -0.00196 -0.00199 -0.00178 -0.00171 -0.00174 -0.00182 -0.00176 -0.00179 0.00003 -0.00002 -0.00012 0.00013 0.00008 -0.00002 0.00010 0.00006 -0.00004 0.00005 0.00006 0.00004 0.00012 0.00013 0.00010 0.00007 0.00008 0.00006 -0.00011 -0.00011 -0.00012 -0.00003 -0.00003 -0.00004 -0.00001 -0.00001 -0.00001 2.82104 2.76163 2.82091 2.76162 2.41342 2.91163 2.91145 2.25405 2.25403 2.92638 2.91635 2.92510 2.92638 2.92507 2.91642 2.94058 2.08969 2.08810 2.94068 2.08968 2.08812 2.95022 2.80118 2.95024 2.80137 2.08517 2.08753 2.08764 2.08693 2.08859 2.08782 2.08782 2.08861 2.08695 2.08761 2.08753 2.08514 2.08674 2.08392 2.08330 2.08673 2.08391 2.08329 2.09315 2.08177 2.09776 2.09310 2.08175 2.09775 2.04376 2.04360 1.99254 1.99210 1.77975 1.96049 1.90862 1.98078 1.89623 1.93139 1.77980 1.90866 1.96055 1.89618 1.98036 1.93168 2.07992 1.90540 1.85595 1.84207 1.88538 1.88865 2.07969 1.90536 1.85609 1.84261 1.88509 1.88853 1.86620 1.81747 1.95850 1.90161 2.00989 1.89980 1.86697 1.81711 1.95850 1.90141 2.00973 1.89972 1.94385 1.93775 1.91867 1.88571 1.89281 1.88331 1.92846 1.93494 1.93512 1.89798 1.88781 1.87796 1.93517 1.93485 1.92826 1.87817 1.88782 1.89800 1.91863 1.93809 1.94336 1.88331 1.89288 1.88584 1.90971 1.92937 1.91399 1.90643 1.90027 1.90379 1.90974 1.92952 1.91395 1.90630 1.90033 1.90371 1.95768 1.83428 1.96225 1.89843 1.90643 1.90207 1.95757 1.83429 1.96219 1.89850 1.90646 1.90214 3.21009 3.10995 3.15044 3.20390 -2.96384 -0.83731 1.31411 1.13422 -3.08909 -1.02244 -2.96241 1.31556 -0.83631 1.13199 -3.09129 -1.02458 -3.00324 -2.71943 1.55207 -0.49979 -2.71417 1.55740 -0.49416 1.33091 -2.83582 -0.80192 -0.78159 1.33486 -2.91442 -2.93796 -0.82150 1.21239 -0.81091 1.29132 -2.90927 1.19665 -2.98432 -0.90172 -2.94951 -0.84729 1.23531 1.02731 3.13284 -1.06557 -0.90167 1.20386 -2.99455 -3.08731 -0.98178 1.10300 1.33020 -2.83601 -0.80220 -2.93862 -0.82164 1.21217 -0.78220 1.33477 -2.91460 -1.06723 3.13094 1.02558 -2.99627 1.20190 -0.90346 1.10165 -0.98337 -3.08873 -2.90714 1.29326 -0.80903 -0.89975 -2.98253 1.19836 1.23713 -0.84565 -2.94795 1.44548 -2.88318 -0.74346 -0.70246 1.25206 -2.89139 -2.71956 -0.76504 1.37469 1.44347 -2.88532 -0.74596 -0.70470 1.24970 -2.89413 -2.72179 -0.76739 1.37196 0.99839 -1.10188 3.08158 -0.98819 -3.08845 1.09500 3.09039 0.99013 -1.10960 0.99925 -1.10097 3.08252 -0.98794 -3.08815 1.09533 3.09102 0.99081 -1.10889 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000012 0.008327 0.002390 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.971362e-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 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 21 21 21 22 22 22 7 21 8 22 4 11 12 19 20 9 13 14 10 15 16 11 23 24 12 25 26 17 19 18 20 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 1.4928 1.4614 1.4928 1.4614 1.2771 1.5407 1.5406 1.1928 1.1928 1.5486 1.5433 1.5479 1.5485 1.5479 1.5433 1.5561 1.1058 1.105 1.5561 1.1058 1.105 1.5612 1.4823 1.5612 1.4824 1.1034 1.1047 1.1047 1.1044 1.1052 1.1048 1.1048 1.1052 1.1044 1.1047 1.1047 1.1034 1.1043 1.1028 1.1024 1.1042 1.1028 1.1024 1.1076 1.1016 1.1101 1.1076 1.1016 1.1101 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A85 A86 A87 A88 7 8 4 3 1 1 1 9 9 13 2 2 2 10 10 15 7 7 7 11 11 23 8 8 8 12 12 25 3 3 3 9 9 17 4 4 4 10 10 18 7 7 7 27 27 28 7 7 7 30 30 31 8 8 8 33 33 34 8 8 8 36 36 37 11 11 11 39 39 40 12 12 12 42 42 43 1 1 1 45 45 46 2 2 2 48 48 49 1 2 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 21 21 21 21 21 21 22 22 22 22 22 22 21 22 11 12 9 13 14 13 14 14 10 15 16 15 16 16 11 23 24 23 24 24 12 25 26 25 26 26 9 17 19 17 19 19 10 18 20 18 20 20 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 117.1012 117.092 114.168 114.1383 101.9738 112.3279 109.3476 113.4898 108.6496 110.6631 101.9783 109.3523 112.3341 108.6475 113.4593 110.6797 119.167 109.1805 106.3352 105.5487 108.0185 108.2093 119.1509 109.1737 106.3478 105.5786 108.0053 108.2025 106.9315 104.1275 112.2136 108.9537 115.1544 108.8544 106.9723 104.1127 112.2071 108.9455 115.1465 108.8504 111.3745 111.0313 109.9325 108.0399 108.4483 107.9034 110.485 110.8697 110.8754 108.7473 108.1653 107.5967 110.8789 110.8649 110.4731 107.6083 108.1665 108.7485 109.9266 111.0525 111.3468 107.9032 108.4529 108.0486 109.4176 110.5478 109.6643 109.23 108.878 109.0761 109.4185 110.5566 109.6628 109.2223 108.8814 109.0721 112.1724 105.096 112.4307 108.7668 109.2319 108.9763 112.1647 105.0977 112.4275 108.7706 109.2339 108.9802 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A89 A90 A91 5 6 5 19 20 19 11 12 11 1 1 1 -1 -1 -2 183.9501 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.1869 180.4984 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 21 21 21 7 7 7 22 22 22 8 8 8 11 4 4 4 3 3 3 1 1 1 13 13 13 14 14 14 1 1 1 9 9 9 14 14 14 1 1 1 9 9 9 13 13 13 2 2 2 15 15 15 16 16 16 2 2 2 10 10 10 16 16 16 2 2 2 10 10 10 15 15 15 7 7 7 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 3 3 3 9 9 9 19 19 19 4 4 4 10 10 10 20 20 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 7 7 7 21 21 21 8 8 8 22 22 22 4 11 11 11 12 12 12 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 9 13 14 45 46 47 10 15 16 48 49 50 12 9 17 19 10 18 20 11 23 24 11 23 24 11 23 24 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 12 25 26 12 25 26 12 25 26 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 3 17 19 3 17 19 3 17 19 4 18 20 4 18 20 4 18 20 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 -169.7993 -47.9574 75.3077 64.9713 -177.0104 -58.6043 -169.7041 75.4012 -47.8929 64.849 -177.1311 -58.7209 -172.0661 -155.7819 88.9577 -28.6065 -155.4886 89.2499 -28.2975 76.2488 -162.4745 -45.9408 -44.7899 76.4868 -166.9795 -168.3463 -47.0696 69.4642 -46.4711 73.9778 -166.6968 68.5553 -170.9958 -51.6704 -168.9957 -48.5469 70.7786 58.8549 179.493 -61.0565 -51.6676 68.9705 -171.579 -176.8989 -56.2609 63.1896 76.1618 -162.5385 -46.0094 -168.4267 -47.1271 69.402 -44.8716 76.4281 -167.0428 -61.1503 179.3855 58.7571 -171.6792 68.8566 -51.7718 63.1183 -56.3459 -176.9743 -166.5758 74.0894 -46.3662 -51.5596 -170.8944 68.65 70.877 -48.4578 -168.9134 82.9361 -165.082 -42.4828 -40.1459 71.8359 -165.5649 -155.7146 -43.7327 78.8665 82.7036 -165.3155 -42.7335 -40.3835 71.5975 -165.8206 -155.953 -43.972 78.61 57.2005 -63.1363 176.5595 -56.6258 -176.9626 62.7332 177.062 56.7253 -63.579 57.259 -63.0744 176.6217 -56.603 -176.9364 62.7597 177.103 56.7697 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 280.1967999999998 AuxInfo=1/0/N:13,14,15,16,17,18,21,22,9,10,19,20,7,8,11,12,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:11.2,12.2,17.1,18.1,19.2,20.2/rA:50OON2N2N1N1CCCCCCCCCCCCC2C2CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1;s2;s7;s8;s3s9;s4s10;s7;s7;s8;s8;s11;s12;s5s11;s6s12;s1;s2;s9;s9;s10;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.933711 0.000000 3.696793 4.648774 0.000000 4.651265 3.694135 1.245866 0.000000 3.179260 5.171610 3.353044 3.443259 0.000000 5.172331 3.179232 3.439930 3.350036 5.058787 0.000000 1.429180 7.126680 3.164371 4.335205 3.917633 5.073484 0.000000 7.126414 1.429274 4.332927 3.161867 5.072507 3.917653 7.179424 0.000000 2.426840 6.899542 2.474210 3.585547 3.546681 5.355194 1.551879 6.645228 0.000000 6.899478 2.426792 3.582474 2.470431 5.354463 3.546644 6.645453 1.551822 6.027570 0.000000 3.064521 5.613571 1.466524 2.244660 2.630753 4.667259 2.677622 5.219289 1.546513 4.710221 0.000000 5.613808 3.064481 2.240986 1.462000 4.667003 2.630683 5.219786 2.677594 4.710576 1.546474 3.577213 0.000000 2.400603 6.583735 3.036821 4.170737 4.603515 4.030204 1.528911 6.805580 2.583338 6.146706 3.276434 4.637332 0.000000 2.385287 8.652462 4.564186 5.773574 5.212870 6.444118 1.535977 8.696748 2.511200 8.094751 3.963683 6.637571 2.501229 0.000000 8.652183 2.385251 5.771276 4.561688 6.443103 5.212809 8.696759 1.535987 8.094517 2.511153 6.637074 3.963626 8.307958 10.206519 0.000000 6.583108 2.400796 4.169874 3.036456 4.029025 4.603555 6.805150 1.528911 6.146105 2.583272 4.636620 3.276439 6.755915 8.307476 2.501335 0.000000 4.445396 6.189837 2.415273 2.698311 3.455010 5.780290 3.978130 5.450893 2.520844 4.869138 1.534582 4.044774 4.654450 5.010309 6.671647 4.746546 0.000000 6.190267 4.445469 2.694525 2.411626 5.780217 3.455059 5.451606 3.978201 4.869678 2.520945 4.044884 1.534661 4.747442 6.672382 5.010344 4.654486 4.311019 0.000000 2.837467 5.212085 2.350934 2.675128 1.160667 4.711228 3.162477 4.972569 2.522476 4.912801 1.470114 4.015813 3.851943 4.512765 6.401456 4.109309 2.453248 4.919106 0.000000 5.212512 2.837561 2.671202 2.347141 4.711047 1.160781 4.973234 3.162524 4.913237 2.522415 4.015820 1.469929 4.110209 6.402129 4.512759 3.851971 4.918940 2.453166 4.220521 0.000000 1.418254 7.597941 4.835264 5.774217 4.267136 5.547424 2.350021 8.013267 3.708868 7.844548 4.423466 6.539390 2.796945 2.751612 9.538904 7.580310 5.845934 7.111815 4.129370 5.863762 0.000000 7.597704 1.418209 5.772238 4.833324 5.546486 4.267065 8.013287 2.350025 7.844386 3.708762 6.538998 4.423370 7.580718 9.538927 2.751574 2.797082 7.111228 5.845952 5.863124 4.129420 8.176150 0.000000 3.361179 7.350032 2.714714 3.848795 4.540677 5.662296 2.162392 7.006358 1.099244 6.164375 2.161407 4.807984 2.815863 2.734642 8.400657 6.659893 2.710321 4.614776 3.444143 5.142880 4.499330 8.419747 0.000000 2.674804 7.664060 3.395559 4.369751 3.651609 6.347266 2.148404 7.344389 1.100423 6.835695 2.142044 5.624008 3.493945 2.637591 8.761953 6.654716 2.690836 5.835590 2.784628 5.898554 3.959249 8.506999 1.759823 0.000000 7.350031 3.361355 3.846450 2.712031 5.661805 4.540749 7.006565 2.162556 6.164350 1.099363 4.807696 2.161487 6.660450 8.400836 2.734745 2.816076 4.614263 2.710295 5.142637 3.444152 8.419959 4.499472 6.207612 6.884941 0.000000 7.664213 2.674635 4.366199 3.391362 6.346620 3.651524 7.344889 2.148354 6.835942 1.100482 5.623818 2.141998 6.655604 8.762500 2.637459 3.493915 5.835208 2.690986 5.898243 2.784572 8.507395 3.959050 6.885222 7.714881 1.759842 0.000000 2.548621 5.584925 2.680177 3.612859 4.129562 3.032478 2.183808 5.930719 3.018023 5.400479 3.198393 3.953968 1.094515 3.439909 7.436769 5.946500 4.661451 4.336907 3.508169 3.217789 2.943926 6.545988 3.425507 3.970630 6.037570 5.894081 0.000000 2.854487 7.302691 4.105995 5.200429 5.445954 4.513992 2.202926 7.668942 3.522429 7.037561 4.346974 5.534721 1.095706 2.624789 9.162879 7.686941 5.727768 5.597295 4.812087 4.820553 2.697508 8.251560 3.703691 4.307801 7.620922 7.456987 1.759723 0.000000 3.338791 6.726590 2.911639 4.060487 5.209895 4.142221 2.172749 6.813220 2.710819 5.925790 3.377477 4.379883 1.095989 2.928010 8.257181 6.898517 4.534678 4.145678 4.297012 4.048133 3.862361 7.862839 2.513587 3.714203 6.348341 6.355436 1.777327 1.747791 0.000000 2.560989 9.203895 5.149659 6.298186 5.207628 7.235971 2.187505 9.198771 2.848881 8.704831 4.270541 7.317181 3.453690 1.096397 10.701723 8.640396 5.174122 7.453760 4.631288 7.157052 2.957111 9.996494 3.231403 2.531801 8.955579 9.456988 4.271704 3.614635 3.949367 0.000000 3.336410 9.065511 4.709704 5.944633 5.882083 6.813267 2.177634 8.997715 2.668573 8.228165 4.187338 6.751929 2.878281 1.096471 10.469687 8.682727 5.009701 6.544062 5.031992 6.663837 3.810210 10.059349 2.436411 2.829200 8.440143 8.853477 3.920553 3.052321 2.890587 1.773021 0.000000 2.800444 9.070769 5.267680 6.472441 5.894325 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9.027384 6.005632 6.516591 4.110657 8.420898 3.408410 8.052767 4.395618 8.321117 4.942821 7.865713 3.982347 4.047195 8.757801 6.628698 6.037990 8.926566 4.256386 8.082985 1.101613 9.210967 5.372379 4.293627 8.114534 9.422769 3.930076 3.908846 5.065831 4.221042 5.095825 3.796697 8.956317 8.297488 9.769990 5.955125 6.727578 6.371397 6.749993 6.689667 5.752542 8.978998 8.854573 9.918305 1.795971 0.000000 2.146128 8.713346 5.951826 6.647610 5.093702 7.777335 2.824454 7.998746 4.216679 8.392300 5.161672 7.810221 3.277466 2.898122 8.896278 6.516246 6.418637 8.969085 4.905028 7.691144 1.110076 8.713159 4.934246 4.309855 8.423060 9.457635 3.674584 2.857951 4.263357 3.294412 3.864662 2.273668 9.002185 8.650015 9.923883 6.113925 6.547636 6.019511 6.896583 7.213716 6.309890 9.238576 8.827222 9.880336 1.808075 1.800312 0.000000 7.442018 2.140957 5.550814 5.169102 7.093453 3.822907 6.554118 2.865042 7.034152 4.116159 6.708750 4.527577 5.059893 7.282605 3.723203 2.709272 7.965035 5.928105 6.802923 3.894998 7.504821 1.107602 6.967195 8.121969 4.968638 4.471156 4.794619 5.049642 4.533347 8.330472 6.944684 7.385965 3.424977 4.550222 4.344587 3.802011 2.447104 2.543874 8.135019 8.023510 8.862094 6.586016 6.500439 5.978422 6.682256 8.415699 7.786370 0.000000 9.017306 2.046402 6.503064 5.998804 8.408950 4.104500 8.035895 3.408322 8.302280 4.395477 7.851401 4.940167 6.614641 8.734702 4.048551 3.981412 8.914556 6.039755 8.070306 4.251630 9.206963 1.101606 8.090694 9.404260 5.372556 4.295079 6.363596 6.716198 5.934595 9.745628 8.268124 8.936674 3.799464 5.097267 4.221670 5.064996 3.909891 3.926598 8.965842 8.846022 9.905681 6.751902 6.690326 5.758219 8.417436 10.118671 9.506320 1.795982 0.000000 8.710350 2.146079 6.637815 5.947762 7.768384 5.092926 7.988379 2.825027 8.379633 4.217271 7.800165 5.160787 6.506361 8.881349 2.899891 3.277892 8.960418 6.420350 7.682094 4.903922 8.716690 1.110069 8.405718 9.446122 4.935241 4.311135 6.014600 6.540264 6.097118 9.908860 8.628777 8.990660 2.276647 3.867184 3.294927 4.264714 2.859775 3.672888 9.229029 8.820527 9.871579 6.897879 7.214813 6.314364 7.794229 9.514686 9.119659 1.808065 1.800343 0.000000 0.4008370 0.1716582 0.1582091 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= 269 269 269 269 269 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 17766 NPrTT= 88956 LenC2= 15797 LenP2D= 48882. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 2.19D-03 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 266 266 266 267 267 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -993.952873970240 -994.048038063016 -0.095164092776 -993.993253197862 0.054784865154 -994.158576690808 -0.165323492946 -994.233928737277 -0.075352046469 -994.387119281048 -0.153190543770 -994.449094709322 -0.061975428274 -994.450221046350 -0.001126337028 -994.450461982988 -0.000240936638 -994.450506930655 -0.000044947667 -994.450512756186 -0.000005825531 -994.450585501289 -0.000072745104 -994.450581480624 0.000004020666 -994.450586419822 -0.000004939198 -994.450586427873 -0.000000008051 -994.450586478145 -0.000000050272 -994.450586480134 -0.000000001990 -994.450586480601 -0.000000000467 -994.450586480623 -0.000000000023 -994.450586480591 0.000000000033 -994.450586481 20 9.911009427901e+02 -6.271245437034e+03 2.308867112995e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741510521. IVT= 251042 IEndB= 251042 NGot= 4160749568 MDV= 3429865876 LenX= 3429865876 LenY= 3429789259 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.40532388e-05 2.23875281e+00 -2.75233611e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 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 1 1 1 1 1 1 1 1 1 1 -0.013245144 -0.005903635 -0.025035547 0.013285320 -0.005244014 0.025132322 0.025865478 0.000824179 0.028645207 -0.023897224 0.000171902 -0.030822901 -0.016971630 -0.056091090 -0.036392340 0.016894188 -0.054905883 0.037600645 0.007891579 0.014821638 0.016146380 -0.007901465 0.014440898 -0.016436081 0.004791954 -0.008673921 -0.002752243 -0.005032149 -0.008518582 0.003170974 0.016132902 -0.000631282 -0.013806517 -0.017481299 -0.000128508 0.015196904 -0.007267076 0.009960766 0.012161110 0.008335159 0.017089571 0.002094092 -0.008284174 0.017112940 -0.002677741 0.007251151 0.009603850 -0.012308092 0.002538478 0.011056592 -0.017213164 -0.002786729 0.011658607 0.017311434 0.021231387 0.046275931 0.023828726 -0.021309016 0.045164941 -0.024424853 0.001326631 -0.037501638 -0.011173924 -0.001392213 -0.037220837 0.012005740 -0.002345990 0.003163069 0.003303460 0.002217281 -0.000604474 -0.004053131 0.002369078 0.003002082 -0.003355626 -0.002223088 -0.000509819 0.004031097 -0.006370502 0.000582655 -0.001152122 0.005471431 -0.002653586 0.001488085 -0.003773139 0.004557386 0.001826347 0.001314526 0.000245773 -0.006392823 0.001595494 0.006898708 0.001368394 -0.000863584 -0.003248846 0.003552434 0.000861927 -0.003339117 -0.003463728 -0.001593128 0.006796480 -0.001506788 -0.001347403 0.000399644 0.006474283 0.003811342 0.004548879 -0.001974798 -0.005488773 -0.002761756 -0.001463648 0.006365030 0.000618479 0.001124194 0.002008862 0.003485753 0.005284501 -0.003628851 -0.004239685 0.002671257 0.005087529 -0.000379422 -0.002326987 -0.002000521 0.003324194 -0.005404361 0.003593996 -0.004348833 -0.002629136 -0.005080936 -0.000329251 0.002305306 -0.000697326 0.002163405 0.009656659 -0.002930360 -0.003892994 -0.004834400 0.009087817 0.002550673 0.004551331 0.000685863 0.001924293 -0.009650890 0.002936064 -0.003767623 0.004930333 -0.009038748 0.002451506 -0.004609374 0.056091090 0.013968237 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -994.504077006130 -994.504104618242 -0.000027612112 -994.504085470608 0.000019147635 -994.504082306817 0.000003163791 -994.504086335947 -0.000004029130 -994.504086266146 0.000000069801 -994.504086356799 -0.000000090653 -994.504086375323 -0.000000018524 -994.504086375441 -0.000000000118 -994.504086375505 -0.000000000064 -994.504086375477 0.000000000028 -994.504086375 11 9.894246554015e+02 -6.213783818170e+03 2.281065884847e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741510521. IVT= 251042 IEndB= 251042 NGot= 4160749568 MDV= 3429865876 LenX= 3429865876 LenY= 3429789259 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= 38226 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 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0.52598 0.84895 0.89816 0.80320 -0.01900 -0.01830 0.03588 1.17420 0.81425 0.71990 0.74263 0.88608 0.90990 0.93019 0.14124 0.20286 0.26100 1.17424 0.81426 0.72544 0.70001 0.89367 0.92151 0.89740 0.18492 0.23010 0.18972 1.17424 0.81426 0.72544 0.69997 0.89344 0.92120 0.89793 0.18446 0.22941 0.19084 1.17420 0.81425 0.71989 0.74265 0.88600 0.90972 0.93045 0.14112 0.20269 0.26149 1.17426 0.81423 0.72707 0.72509 0.94281 0.82164 0.94022 0.24314 0.11316 0.21369 1.17426 0.81423 0.72706 0.72501 0.94276 0.82098 0.94094 0.24297 0.11245 0.21436 1.17463 0.81359 0.78473 0.34517 0.79459 0.80011 0.90992 0.20103 0.20137 0.14419 1.17463 0.81359 0.78472 0.34510 0.79461 0.79720 0.91272 0.20094 0.20355 0.14199 1.17435 0.81434 0.74689 0.67218 0.95741 0.74263 0.93395 0.19405 0.07747 0.20275 1.17435 0.81434 0.74689 0.67221 0.95753 0.74627 0.93020 0.19394 0.07963 0.20063 0.50891 0.26886 0.50915 0.26384 0.50893 0.26903 0.50914 0.26388 0.51165 0.23840 0.51146 0.27145 0.50685 0.24401 0.50990 0.25998 0.50884 0.26879 0.51095 0.27507 0.51094 0.27501 0.50884 0.26888 0.50988 0.26002 0.50683 0.24361 0.51145 0.27140 0.51167 0.23872 0.50748 0.25677 0.50839 0.25046 0.50757 0.25017 0.50747 0.25676 0.50840 0.25052 0.50757 0.25023 0.51430 0.26647 0.51331 0.24980 0.51408 0.29028 0.51432 0.26647 0.51331 0.24974 0.51408 0.29022 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 48 49 50 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 H H H H H H H H H H -0.298379 -0.298283 -0.065142 -0.064836 -0.023374 -0.023211 0.378555 0.378324 -0.475071 -0.474494 0.194620 0.193651 -0.782255 -0.731262 -0.731193 -0.782450 -0.715316 -0.715002 -0.169312 -0.169046 -0.516014 -0.516010 0.222235 0.227011 0.222036 0.226981 0.249941 0.217093 0.249141 0.230124 0.222375 0.213987 0.214053 0.222277 0.230096 0.249553 0.217145 0.249607 0.235755 0.241145 0.242261 0.235768 0.241081 0.242201 0.219235 0.236885 0.195649 0.219210 0.236953 0.195704 0.00000 -1.02373735e-03 7.22752472e-02 -2.70573666e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0026 0.1837 -0.0069 0.1839 -123.9905 -113.1212 -161.8627 0.0671 8.5491 -0.6241 9.0010 19.8703 -28.8713 0.0671 8.5491 -0.6241 0.0248 -93.7902 2.1097 0.2486 -47.7329 0.4733 -0.1558 -59.1316 -0.2919 10.0642 -6279.3415 -2196.4312 -2108.3948 8.1249 610.1273 5.7952 2.7520 625.7671 -3.0590 -1244.3645 -1348.8030 -647.1615 -0.9979 108.9546 5.6511 0 -994.5040864 6.015E-9 1.562E-5 6.6920083,14.7730628,-21.4650711,0.0499221,6.3560743,-0.4639841 C01 [X(C16H28N4O2)] -0.0010237 0.0722752 -0.0027057 @ -0.000019825 0.000025438 -0.000023157 0.000018932 0.000021892 0.000004571 -0.000006025 -0.000028453 0.000043198 -0.000014161 0.000016472 -0.000034585 0.000001369 -0.000017484 -0.000021860 0.000003731 -0.000023093 0.000015027 0.000012653 -0.000034928 0.000040605 0.000004531 -0.000041320 -0.000022907 0.000008813 -0.000005174 -0.000020688 -0.000011053 0.000009783 0.000018723 0.000017810 0.000022274 0.000002093 0.000019980 -0.000022567 -0.000030055 -0.000037804 0.000010529 -0.000026168 -0.000018570 0.000025413 -0.000001777 0.000017321 0.000023451 0.000004767 0.000022365 0.000010538 0.000031040 -0.000005392 -0.000012068 -0.000004684 0.000000090 -0.000016754 -0.000009090 -0.000005738 0.000023582 -0.000013554 -0.000011855 0.000027746 0.000030865 0.000008847 -0.000004370 -0.000006774 -0.000013964 0.000000130 0.000005229 -0.000009493 -0.000008204 0.000009388 0.000014000 -0.000009051 0.000001630 0.000006722 -0.000010812 -0.000012751 -0.000011815 0.000000640 0.000007018 0.000007703 0.000002926 0.000016481 0.000020656 -0.000014966 0.000006406 0.000002346 0.000017769 0.000016839 0.000010931 -0.000009723 0.000020295 -0.000008156 0.000011659 0.000015581 0.000004867 -0.000006010 -0.000005726 -0.000003043 -0.000008312 0.000006799 0.000008040 0.000010943 -0.000016482 -0.000012446 -0.000012800 -0.000020189 0.000013646 0.000009379 -0.000007796 -0.000024128 -0.000017512 -0.000000537 -0.000014416 0.000001489 -0.000021485 0.000002777 0.000006047 0.000003016 -0.000005251 0.000002505 0.000002284 0.000009463 0.000003187 0.000002439 -0.000001535 0.000007205 -0.000001289 0.000001928 0.000000232 -0.000000129 -0.000010836 0.000001896 -0.000001451 -0.000011795 0.000006832 0.000014486 0.000012171 0.000007739 -0.000007997 0.000004952 -0.000006296 0.000022135 0.000015930 -0.000000010 -0.000015725 -0.000010773 0.000009783 0.000008197 -0.000004499 -0.000007571 -0.000022255 280.1967999999998 AuxInfo=1/0/N:13,14,15,16,17,18,21,22,9,10,19,20,7,8,11,12,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:11.2,12.2,17.1,18.1,19.2,20.2/rA:50OON2N2N1N1CCCCCCCCCCCCC2C2CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1;s2;s7;s8;s3s9;s4s10;s7;s7;s8;s8;s11;s12;s5s11;s6s12;s1;s2;s9;s9;s10;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000085867 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C16H28N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 280.1967999999998 0 1 AuxInfo=1/0/N:13,14,15,16,17,18,21,22,9,10,19,20,7,8,11,12,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:11.2,12.2,17.1,18.1,19.2,20.2/rA:50OON2N2N1N1CCCCCCCCCCCCC2C2CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1;s2;s7;s8;s3s9;s4s10;s7;s7;s8;s8;s11;s12;s5s11;s6s12;s1;s2;s9;s9;s10;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22005.inp" -scrdir="/scratch/" chk=000085867-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000085867 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 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 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 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 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 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| 0.000196 0.000076 0.091055 0.024506 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.091096e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1948.7892161471 276 640 276 84 84 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 50 50 50 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 0 0 0 280.1967999999998 AuxInfo=1/0/N:13,14,15,16,17,18,21,22,9,10,19,20,7,8,11,12,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:11.2,12.2,17.1,18.1,19.2,20.2/rA:50OON2N2N1N1CCCCCCCCCCCCC2C2CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1;s2;s7;s8;s3s9;s4s10;s7;s7;s8;s8;s11;s12;s5s11;s6s12;s1;s2;s9;s9;s10;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.852564 0.000000 4.206361 4.948499 0.000000 4.956624 4.202632 1.277118 0.000000 3.374541 6.700612 3.534638 3.401628 0.000000 6.706044 3.372822 3.399145 3.534880 6.573347 0.000000 1.492838 6.990660 3.335481 4.292233 3.891808 5.416822 0.000000 6.997108 1.492770 4.287374 3.333567 5.414411 3.894197 6.356190 0.000000 2.363436 7.025340 2.488286 3.615437 3.651895 5.140947 1.548564 6.355802 0.000000 7.035212 2.363443 3.614704 2.488932 5.145182 3.651971 6.360017 1.548544 5.982469 0.000000 3.143617 6.287297 1.540714 2.369812 2.673459 4.858651 2.677340 5.430651 1.556070 4.837961 0.000000 6.294952 3.142508 2.369361 1.540645 4.861244 2.673548 5.434643 2.677149 4.837231 1.556126 3.782645 0.000000 2.522038 5.683489 3.131781 3.804452 3.977854 4.535719 1.543253 5.128794 2.585495 5.408320 3.107757 4.699435 0.000000 2.481066 7.966213 4.503461 5.591450 5.407899 5.989132 1.547906 7.542942 2.515374 7.597544 3.968805 6.564397 2.542348 0.000000 7.977033 2.481068 5.589006 4.503630 5.991483 5.409234 7.545925 1.547888 7.596720 2.515311 6.563740 3.968826 6.322230 8.812697 0.000000 5.687429 2.522105 3.796711 3.127149 4.524442 3.985632 5.127347 1.543292 5.401757 2.585058 4.690854 3.107413 3.810400 6.319820 2.542621 0.000000 4.306213 7.247670 2.446484 3.092216 3.487575 5.630433 3.975869 6.408533 2.537076 5.492961 1.561183 4.339494 4.625982 5.036713 7.482717 5.938739 0.000000 7.254359 4.308096 3.094442 2.446194 5.634506 3.487113 6.413066 3.976202 5.493519 2.537001 4.341199 1.561198 5.948154 7.484247 5.036544 4.625037 4.338146 0.000000 2.946666 6.403620 2.509534 2.705272 1.192773 5.731755 3.098574 5.279813 2.565022 4.863892 1.482281 4.238810 3.337521 4.597371 6.135794 4.415764 2.475910 4.958646 0.000000 6.409663 2.944906 2.703003 2.509465 5.732348 1.192767 5.282486 3.099900 4.860671 2.565042 4.236825 1.482383 4.425580 6.134300 4.598031 3.342052 4.955276 2.475941 4.964486 0.000000 1.461375 8.210632 5.308139 5.891762 4.024502 7.468183 2.520297 7.350427 3.743806 7.667004 4.423179 7.149251 2.962648 3.161972 8.179561 5.898072 5.682801 8.279653 3.947789 7.219277 0.000000 8.204235 1.461370 5.879785 5.302113 7.456681 4.022957 7.337335 2.520110 7.651425 3.743585 7.136637 4.421249 5.886794 8.161760 3.162788 2.962026 8.268730 5.684152 7.207599 3.945738 8.344995 0.000000 3.326826 6.935569 2.490442 3.757793 4.595089 4.577852 2.178549 6.477222 1.105810 6.028718 2.136978 4.709338 2.964613 2.635939 7.842482 5.663475 2.811041 5.246111 3.444805 4.479624 4.628341 7.568880 0.000000 2.410007 8.092146 3.406810 4.479248 3.936085 6.183424 2.140447 7.359885 1.104962 6.919839 2.169332 5.775197 3.489268 2.779776 8.539493 6.401604 2.612639 6.275551 2.958076 5.890284 3.858125 8.740667 1.790922 0.000000 6.950251 3.326910 3.760467 2.493545 4.587390 4.596113 6.485874 2.178439 6.033376 1.105803 4.714172 2.137425 5.672977 7.848270 2.636181 2.963513 5.248506 2.809165 4.487705 3.445612 7.588957 4.628224 6.238845 6.866162 0.000000 8.101412 2.410816 4.478965 3.407954 6.189515 3.932862 7.363160 2.140603 6.919468 1.104972 5.776724 2.169214 6.407282 8.538599 2.779329 3.489216 6.276746 2.614019 5.894839 2.955798 8.755543 3.859092 6.860742 7.853509 1.790847 0.000000 2.705770 5.203962 2.912014 3.247389 3.154713 4.645425 2.200114 4.412738 2.927973 4.725844 2.904435 4.244035 1.103444 3.504777 5.471599 3.041169 4.462638 5.560089 2.720788 4.275246 3.064711 5.511406 3.497523 3.816179 4.853642 5.784625 0.000000 2.910023 6.059908 4.207475 4.796292 4.737895 5.145539 2.196700 5.604093 3.537041 6.130898 4.186984 5.572746 1.104654 2.713537 6.708174 4.181520 5.703054 6.907081 4.271488 5.178130 2.827123 5.999470 3.886023 4.320793 6.444125 7.111277 1.786839 0.000000 3.458613 5.094453 2.776976 3.516715 4.603075 3.516118 2.182765 4.776762 2.775432 4.981058 3.225925 4.121447 1.104723 2.875308 6.133130 3.658129 4.639019 5.348549 3.807579 3.571160 4.041992 5.332973 2.745627 3.814806 5.430227 5.882436 1.791509 1.786327 0.000000 2.728873 8.893799 5.005236 6.157114 5.736007 6.767788 2.193645 8.417558 2.691296 8.336017 4.230712 7.219796 3.504825 1.104351 9.681513 7.236713 5.018744 7.980050 4.907703 6.874696 3.557829 9.176531 2.817876 2.511058 8.512367 9.272456 4.359696 3.761446 3.848459 0.000000 3.448868 7.645186 4.433670 5.570623 6.025129 5.345819 2.199193 7.417515 2.840775 7.448358 4.234605 6.323485 2.770615 1.105225 8.789391 6.312303 5.246407 7.202737 5.103925 5.673840 4.148701 7.816165 2.520676 3.298287 7.838724 8.303673 3.829450 2.967956 2.665695 1.796018 0.000000 2.752666 8.327726 5.346306 6.331637 5.891403 6.608271 2.198958 7.923219 3.486120 8.172070 4.841740 7.276150 2.826140 1.104819 9.119387 6.588086 6.015037 8.324487 5.245431 6.804719 2.887509 8.346321 3.705903 3.727992 8.436621 9.135459 3.779080 2.549591 3.318159 1.789128 1.783380 0.000000 8.334768 2.753508 6.326847 5.344914 6.605584 5.893686 7.922494 2.198987 8.167968 3.486203 7.272275 4.841662 6.586309 9.115899 1.104818 2.825930 8.320296 6.015383 6.801982 5.246556 8.360468 2.889445 8.427961 9.133153 3.705848 3.728347 5.773111 6.796750 6.435610 10.048368 9.093624 9.299358 0.000000 7.661413 3.448808 5.570375 4.434811 5.351827 6.027871 7.425492 2.199122 7.451792 2.839653 6.325689 4.234292 6.318829 8.795250 1.105233 2.771543 7.202589 5.244028 5.678644 5.105355 7.839821 4.149832 7.837170 8.309151 2.519394 3.296236 5.351887 6.743755 6.299281 9.603627 8.903218 9.103078 1.783517 0.000000 8.905795 2.727948 6.156284 5.007034 6.774870 5.734062 8.421177 2.193486 8.336443 2.691845 7.221636 4.230990 7.239710 9.681163 1.104362 3.504976 7.981712 5.019630 6.879884 4.906450 9.195093 3.557726 8.507153 9.274746 2.819735 2.510844 6.421250 7.685003 6.958477 10.525785 9.596994 10.051229 1.789150 1.796044 0.000000 5.104342 3.458379 3.510707 2.772271 3.506223 4.610373 4.781115 2.182714 4.978782 2.773947 4.114904 3.224448 3.663739 6.137245 2.876387 1.104709 5.339154 4.635200 3.563142 3.811474 5.350846 4.041632 5.425034 5.881060 2.743389 3.813588 2.685857 4.155407 3.762358 6.962096 6.299391 6.443986 3.318820 2.667653 3.849584 0.000000 6.060620 2.911325 4.787496 4.202490 5.129925 4.746899 5.599485 2.197000 6.122065 3.536787 5.562076 4.186851 4.176825 6.703259 2.713607 1.104651 6.895993 5.702578 5.165075 4.276493 6.007632 2.828338 6.432943 7.103517 3.884672 4.321164 3.446200 4.268262 4.145303 7.680100 6.734665 6.795976 2.549208 2.968549 3.761384 1.786312 0.000000 5.203074 2.704733 3.237139 2.906094 4.630871 3.164599 4.407468 2.199791 4.715506 2.927807 4.232198 2.904370 3.038979 5.465611 3.504632 1.103432 5.548562 4.462659 4.261860 2.726559 5.517466 3.061975 4.840964 5.774852 3.496973 3.816318 2.520968 3.449877 2.678382 6.414019 5.342523 5.771606 3.778351 3.830253 4.359247 1.791540 1.786927 0.000000 4.871179 7.412960 2.634615 3.472469 4.518234 5.342065 4.268394 6.770887 2.736270 5.789614 2.191554 4.442910 4.941151 5.069872 7.969756 6.392997 1.104250 4.253778 3.430067 4.821641 6.293757 8.436737 2.566495 2.835685 5.712480 6.464770 4.972799 6.014253 4.746053 4.999720 5.077063 6.128707 8.811763 7.821397 8.405878 5.952817 7.381203 5.865263 0.000000 5.099678 7.040657 2.703089 2.888215 3.495974 5.786029 4.841463 6.122037 3.505382 5.042573 2.204972 4.040386 5.268964 6.020253 7.062019 5.867898 1.102758 3.819905 2.708529 4.937801 6.386926 8.187512 3.778112 3.669008 4.648920 5.749199 4.912770 6.356551 5.249919 6.076718 6.211765 6.961952 7.983577 6.725174 7.455518 5.221366 6.874189 5.647362 1.799329 0.000000 4.182730 8.243417 3.425578 4.073979 3.596712 6.659049 4.163816 7.332244 2.790256 6.479235 2.193393 5.401292 5.085506 5.136574 8.334991 6.750032 1.102431 5.407913 2.750140 6.020236 5.568981 9.218660 3.253921 2.416932 6.146845 7.296719 4.956773 6.096760 5.278248 4.915874 5.514666 6.081013 9.146753 7.960783 8.877922 6.055344 7.642653 6.388124 1.795128 1.796129 0.000000 7.420952 4.872724 3.476118 2.634805 5.348140 4.517934 6.776550 4.267655 5.792358 2.735977 4.446653 2.191575 6.401796 7.973017 5.068966 4.937773 4.256170 1.104245 4.826984 3.430142 8.448358 6.294546 5.712720 6.466376 2.563809 2.838199 5.875637 7.391095 5.961462 8.406907 7.823384 8.817031 6.127959 5.073147 5.001290 4.739316 6.010987 4.970452 4.360005 3.495430 5.238313 0.000000 7.045461 5.101060 2.891148 2.702343 5.788743 3.496014 6.126374 4.841770 5.042849 3.505400 4.041619 2.205094 5.878204 7.063738 6.020181 5.268166 3.818968 1.102756 4.940064 2.709003 8.196059 6.387574 4.647331 5.746604 3.776775 3.670082 5.658944 6.886054 5.233410 7.453096 6.726964 7.987743 6.962252 6.209889 6.077512 5.246349 6.356188 4.912930 3.492322 3.446309 4.886505 1.799237 0.000000 8.249908 4.187192 4.075333 3.425351 6.663353 3.595424 7.336095 4.165605 6.478787 2.790343 5.402453 2.193383 6.759358 8.335234 5.137022 5.086677 5.407710 1.102425 6.023494 2.749744 9.229974 5.573723 6.142938 7.294454 3.251415 2.418072 6.400065 7.654156 6.064159 8.874580 7.959145 9.150098 6.082850 5.512214 4.916582 5.276116 6.098882 4.959179 5.235455 4.887761 6.478998 1.795157 1.796076 0.000000 2.141080 7.453420 5.177800 5.565912 3.820771 7.111429 2.866299 6.571341 4.117575 7.053670 4.530460 6.725787 2.711317 3.723548 7.303486 5.075365 5.928064 7.980229 3.895650 6.820286 1.107634 7.509902 4.970454 4.471100 6.990144 8.140963 2.548012 2.446988 3.803999 4.345540 4.550204 3.424408 7.403008 6.970673 8.352065 4.555096 5.061342 4.805487 6.587453 6.500935 5.974434 8.149859 8.036573 8.878286 0.000000 2.046388 9.027383 6.005632 6.516591 4.110656 8.420898 3.408410 8.052767 4.395617 8.321116 4.942821 7.865712 3.982347 4.047195 8.757801 6.628698 6.037990 8.926565 4.256385 8.082985 1.101613 9.210967 5.372379 4.293627 8.114533 9.422768 3.930076 3.908847 5.065831 4.221042 5.095825 3.796697 8.956317 8.297488 9.769990 5.955125 6.727578 6.371397 6.749992 6.689667 5.752542 8.978998 8.854573 9.918304 1.795971 0.000000 2.146127 8.713346 5.951825 6.647610 5.093701 7.777335 2.824454 7.998747 4.216679 8.392300 5.161671 7.810221 3.277466 2.898122 8.896278 6.516246 6.418637 8.969084 4.905027 7.691144 1.110075 8.713158 4.934245 4.309854 8.423059 9.457635 3.674584 2.857952 4.263357 3.294411 3.864661 2.273668 9.002185 8.650015 9.923882 6.113924 6.547636 6.019510 6.896582 7.213716 6.309890 9.238576 8.827222 9.880335 1.808075 1.800312 0.000000 7.442018 2.140957 5.550814 5.169102 7.093453 3.822907 6.554118 2.865043 7.034152 4.116160 6.708751 4.527577 5.059893 7.282605 3.723203 2.709272 7.965036 5.928105 6.802923 3.894998 7.504822 1.107602 6.967195 8.121969 4.968639 4.471156 4.794619 5.049642 4.533348 8.330472 6.944683 7.385964 3.424978 4.550222 4.344587 3.802012 2.447105 2.543875 8.135019 8.023511 8.862095 6.586017 6.500440 5.978422 6.682256 8.415699 7.786370 0.000000 9.017306 2.046403 6.503064 5.998804 8.408951 4.104499 8.035895 3.408322 8.302279 4.395478 7.851402 4.940167 6.614640 8.734702 4.048551 3.981412 8.914556 6.039756 8.070306 4.251630 9.206964 1.101606 8.090694 9.404260 5.372556 4.295080 6.363596 6.716198 5.934594 9.745627 8.268124 8.936674 3.799465 5.097267 4.221670 5.064996 3.909891 3.926598 8.965842 8.846022 9.905681 6.751902 6.690326 5.758219 8.417435 10.118671 9.506320 1.795982 0.000000 8.710350 2.146079 6.637815 5.947762 7.768384 5.092926 7.988378 2.825027 8.379633 4.217271 7.800165 5.160787 6.506361 8.881349 2.899890 3.277892 8.960418 6.420350 7.682094 4.903922 8.716690 1.110069 8.405718 9.446122 4.935241 4.311135 6.014600 6.540264 6.097118 9.908860 8.628777 8.990660 2.276647 3.867184 3.294927 4.264714 2.859775 3.672888 9.229028 8.820527 9.871580 6.897879 7.214813 6.314363 7.794229 9.514685 9.119659 1.808065 1.800344 0.000000 C16H28N4O2 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 0 0 0 280.1967999999998 AuxInfo=1/0/N:13,14,15,16,17,18,21,22,9,10,19,20,7,8,11,12,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:11.2,12.2,17.1,18.1,19.2,20.2/rA:50OON2N2N1N1CCCCCCCCCCCCC2C2CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1;s2;s7;s8;s3s9;s4s10;s7;s7;s8;s8;s11;s12;s5s11;s6s12;s1;s2;s9;s9;s10;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4008370 0.1716582 0.1582091 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= 17766 NPrTT= 88956 LenC2= 15797 LenP2D= 48882. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 2.19D-03 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 267 267 267 267 267 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -994.034594290667 -994.111763596655 -0.077169305988 -994.018168406071 0.093595190584 -994.250010981990 -0.231842575919 -994.251553046042 -0.001542064053 -994.424209569211 -0.172656523169 -994.502109800272 -0.077900231061 -994.503506513875 -0.001396713603 -994.503807134409 -0.000300620534 -994.503849746279 -0.000042611870 -994.503856651879 -0.000006905600 -994.503954212680 -0.000097560802 -994.503952150639 0.000002062041 -994.503954866278 -0.000002715639 -994.503954963457 -0.000000097179 -994.503955051612 -0.000000088155 -994.503955054640 -0.000000003028 -994.503955055311 -0.000000000671 -994.503955055384 -0.000000000073 -994.503955055403 -0.000000000019 -994.503955055 20 9.894253698342e+02 -6.213784791833e+03 2.281066250796e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510985. IVT= 251506 IEndB= 251506 NGot= 4160749568 MDV= 3429865412 LenX= 3429865412 LenY= 3429788795 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= 38226 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 4160748788 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741273995. 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.61D-14 1.00D-09 XBig12= 2.62D+02 5.23D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.61D-14 1.00D-09 XBig12= 2.01D+02 3.02D+00. 150 vectors produced by pass 2 Test12= 1.61D-14 1.00D-09 XBig12= 1.40D+00 9.45D-02. 150 vectors produced by pass 3 Test12= 1.61D-14 1.00D-09 XBig12= 8.81D-04 2.48D-03. 70 vectors produced by pass 4 Test12= 1.61D-14 1.00D-09 XBig12= 8.53D-08 2.66D-05. 3 vectors produced by pass 5 Test12= 1.61D-14 1.00D-09 XBig12= 4.31D-12 1.31D-07. 2 vectors produced by pass 6 Test12= 1.61D-14 1.00D-09 XBig12= 1.05D-15 1.98D-09. InvSVY: IOpt=1 It= 1 EMax= 9.95D-14 Solved reduced A of dimension 675 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.916 -0.036 189.871 -2.089 0.010 196.456 331.557 -0.069 294.854 -0.079 0.036 389.265 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4427.400S 2017-06-14T02:49:55.000+02:00 -18.75391 -18.75390 -14.07399 -14.07382 -14.00982 -14.00975 -9.99037 -9.99035 -9.96480 -9.96479 -9.94388 -9.94383 -9.92932 -9.92932 -9.91662 -9.91660 -9.91198 -9.91190 -9.88813 -9.88810 -9.88698 -9.88697 -0.98018 -0.92180 -0.92168 -0.83515 -0.83016 -0.79094 -0.75720 -0.72262 -0.71521 -0.63933 -0.63906 -0.63604 -0.63029 -0.62206 -0.61327 -0.60851 -0.58671 -0.57155 -0.51617 -0.50121 -0.48759 -0.44722 -0.44448 -0.43257 -0.42566 -0.42153 -0.42088 -0.39921 -0.39766 -0.39037 -0.38961 -0.38170 -0.37229 -0.37208 -0.36996 -0.36340 -0.36281 -0.36166 -0.35405 -0.35314 -0.34153 -0.33938 -0.33774 -0.33760 -0.33425 -0.33100 -0.32792 -0.31173 -0.30724 -0.30323 -0.30227 -0.29920 -0.29479 -0.28825 -0.28590 -0.28504 -0.28122 -0.25123 -0.25061 -0.20889 -0.19861 -0.19805 -0.11546 -0.02405 -0.02394 -0.00934 -0.00696 0.05228 0.05585 0.06864 0.07088 0.07796 0.08194 0.09019 0.09265 0.09723 0.10121 0.10495 0.11160 0.11224 0.11406 0.12056 0.12132 0.12840 0.13316 0.13385 0.14198 0.14749 0.14781 0.15415 0.15570 0.16037 0.16424 0.16437 0.16805 0.17167 0.17215 0.17371 0.18148 0.18666 0.18689 0.19310 0.19718 0.19819 0.19916 0.21109 0.21172 0.22081 0.22181 0.23011 0.23043 0.23910 0.24134 0.24331 0.25363 0.25654 0.25759 0.26843 0.27763 0.28137 0.28477 0.30370 0.30653 0.30906 0.31234 0.31650 0.32661 0.33072 0.33864 0.34109 0.34523 0.35100 0.35953 0.36932 0.37023 0.38005 0.38090 0.38560 0.39683 0.39932 0.40334 0.40802 0.41346 0.41861 0.42175 0.43816 0.44642 0.45888 0.46789 0.47989 0.48077 0.48789 0.49617 0.49990 0.50227 0.54046 0.54298 0.55111 0.56873 0.59114 0.59127 0.60205 0.62221 0.62299 0.63293 0.65159 0.69051 0.69665 0.70471 0.70629 0.72133 0.73545 0.77254 0.77636 0.79606 0.82263 0.83628 0.83692 0.85204 0.85521 0.87415 0.87824 0.90152 0.90819 0.91665 0.94960 0.96332 0.96964 0.98747 0.98826 1.00147 1.01426 1.02306 1.02905 1.03490 1.04052 1.04727 1.04976 1.07152 1.07193 1.09499 1.10202 1.11194 1.11308 1.12154 1.12806 1.13079 1.13629 1.15500 1.16000 1.16322 1.16756 1.17997 1.20103 1.20846 1.23645 1.25046 1.26621 1.28089 1.28586 1.30356 1.31896 1.34051 1.38406 1.38481 1.43394 1.45842 1.48799 1.50084 1.53342 1.75928 1.77095 22.43219 22.45631 22.52059 22.52954 22.57076 22.57995 22.60110 22.60943 22.63702 22.63741 22.64453 22.64717 22.65242 22.66060 22.68831 22.69356 31.38810 31.51008 31.51937 31.55644 41.55724 41.55902 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 48 49 50 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 H H H H H H H H H H -0.298426 -0.298326 -0.065072 -0.064779 -0.023358 -0.023195 0.378671 0.378418 -0.474976 -0.474500 0.194456 0.193558 -0.782196 -0.731373 -0.731264 -0.782313 -0.715349 -0.715040 -0.169292 -0.169034 -0.515834 -0.515829 0.222226 0.227001 0.222033 0.226985 0.249899 0.217028 0.249118 0.230154 0.222391 0.214003 0.214065 0.222289 0.230122 0.249520 0.217056 0.249551 0.235776 0.241160 0.242266 0.235786 0.241093 0.242207 0.219162 0.236852 0.195598 0.219133 0.236923 0.195655 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 O O N N N N C C C C C C C C C C C C C C C C -0.298426 -0.298326 -0.065072 -0.064779 -0.023358 -0.023195 0.378671 0.378418 -0.025749 -0.025482 0.194456 0.193558 -0.066152 -0.064825 -0.064788 -0.066186 0.003854 0.004046 -0.169292 -0.169034 0.135778 0.135882 0.00000 -6.85811834e-04 7.21505540e-02 -2.00397187e-03 2.23915821e+02 -3.55967125e-02 1.89871166e+02 -2.08850304e+00 9.91158276e-03 1.96456269e+02 -22.7667 -20.9894 -9.9602 -0.0007 -0.0006 -0.0003 8.0267 24.5553 31.7592 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -18.1585 19.1952 31.6053 35.3833 58.9704 62.8062 65.7361 90.0234 98.1662 99.1876 122.5190 134.9064 148.1550 158.6837 168.2124 181.9691 186.6522 200.5556 200.8643 211.1446 221.7692 241.5135 245.0950 258.2549 263.0091 277.6360 280.6468 285.6978 291.1462 299.4516 321.4398 348.5269 350.9558 360.4192 367.0039 389.5984 393.7063 430.5026 430.8290 438.1068 466.1935 523.7372 527.4723 571.9913 601.5266 610.5093 651.7751 694.6327 694.9638 725.3277 738.1669 788.5974 815.7786 822.9950 846.6988 905.0849 916.4179 919.5191 922.9718 952.9142 954.4270 987.9540 988.7240 993.7659 995.1328 1020.0325 1022.2350 1033.0976 1041.0344 1082.4703 1102.3352 1110.4706 1110.7178 1150.5888 1150.9058 1155.4147 1158.9531 1175.6734 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