Gaussian 09 GINC-KIMIK2122 CBGUSER 000027115 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 328.23959999999977 0 1 AuxInfo=1/0/N:15,12,13,10,23,19,20,25,22,26,17,18,21,8,16,24,11,7,14,9,6,3,5,4,2,1/E:(6,7)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1,26.1/rA:48O1O1NNNNC3C3C3CC3CCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s5;s3s7;s1s4s7;s5;s4;s8;s3;s2s5;s10;s14;s11;s11;s17;s18;s16;s16;s19s20;s6s21;s22;s24s25;s10;s10;s12;s12;s12;s13;s13;s13;s15;s15;s15;s17;s18;s19;s20;s21;s22;s23;s25;s26;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30943.inp" -scrdir="/scratch/" chk=000027115.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 000027115 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R50 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 10 10 10 11 11 12 12 12 13 13 13 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 25 25 26 9 14 4 8 13 9 11 7 10 14 24 47 48 8 9 12 15 27 28 17 18 29 30 31 32 33 34 16 35 36 37 21 22 19 38 20 39 23 40 23 41 24 42 25 43 44 26 26 45 46 1.2201 1.2311 1.4083 1.3957 1.4596 1.4005 1.4173 1.3514 1.4785 1.416 1.4106 1.0113 1.0113 1.3388 1.4862 1.4916 1.5147 1.0934 1.0947 1.3983 1.3985 1.0952 1.0942 1.0945 1.0925 1.0952 1.0963 1.4728 1.0915 1.0945 1.0953 1.3858 1.3858 1.3949 1.0852 1.3948 1.0862 1.3949 1.0862 1.3947 1.0861 1.3949 1.0874 1.3948 1.0864 1.086 1.3949 1.3949 1.0862 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 8 3 3 9 7 7 10 24 24 47 5 5 8 3 3 7 1 1 4 5 5 5 15 15 27 4 4 17 8 8 8 29 29 30 3 3 3 32 32 33 2 2 5 10 10 10 35 35 36 14 14 21 11 11 19 11 11 20 17 17 23 18 18 23 16 16 24 16 16 25 19 19 20 6 6 21 22 22 26 24 24 25 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 8 13 13 9 11 11 10 14 14 47 48 48 8 9 9 7 12 12 4 7 7 15 27 28 27 28 28 17 18 18 29 30 31 30 31 31 32 33 34 33 34 34 5 16 16 35 36 37 36 37 37 21 22 22 19 38 38 20 39 39 23 40 40 23 41 41 24 42 42 25 43 43 20 44 44 21 26 26 26 45 45 25 46 46 107.3434 118.3865 120.8286 108.2809 123.3383 126.5857 117.501 120.3883 122.1105 120.0303 120.0333 119.9352 130.2224 123.1708 106.6068 111.4023 121.2135 127.343 130.5122 123.2133 106.1214 111.4966 110.1139 110.3537 109.6292 108.9397 106.1589 120.2397 120.2585 119.5018 110.1932 112.2733 110.7064 106.9862 108.3941 108.1348 113.6799 110.0539 110.2937 107.4239 106.9086 108.2817 124.7122 116.0976 119.1863 112.5105 110.1954 110.8624 107.9445 107.325 107.8249 119.3709 119.3198 121.3093 120.2401 122.0114 117.7252 120.2528 122.0782 117.6268 120.0056 120.0298 119.9634 120.0007 120.0242 119.9729 119.3511 120.4441 120.2017 119.3405 121.0838 119.5757 119.999 119.9995 120.0015 120.0181 119.9859 119.996 120.0101 119.9911 119.9987 119.9929 120.7071 119.3 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 8 8 13 13 4 4 13 13 4 4 4 8 8 8 3 3 11 11 3 3 9 9 10 10 14 14 7 7 7 14 14 14 7 7 10 10 47 47 48 48 5 5 9 9 5 5 8 8 3 3 3 7 7 7 5 5 5 27 27 27 28 28 28 4 4 18 18 4 4 17 17 2 2 5 5 14 14 22 22 14 14 21 21 11 11 38 38 11 11 39 39 17 17 40 40 18 18 41 41 16 16 42 42 16 16 43 43 6 6 21 21 22 22 45 45 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 4 4 4 4 8 8 8 8 13 13 13 13 13 13 9 9 9 9 11 11 11 11 7 7 7 7 10 10 10 10 10 10 14 14 14 14 24 24 24 24 8 8 8 8 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 21 21 21 21 22 22 22 22 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 9 11 9 11 7 12 7 12 32 33 34 32 33 34 1 7 1 7 17 18 17 18 8 9 8 9 15 27 28 15 27 28 2 16 2 16 21 26 21 26 3 12 3 12 1 4 1 4 29 30 31 29 30 31 35 36 37 35 36 37 35 36 37 19 38 19 38 20 39 20 39 21 22 21 22 24 42 24 42 25 43 25 43 23 40 23 40 23 41 23 41 20 44 20 44 19 44 19 44 6 26 6 26 26 45 26 45 25 46 25 46 24 46 24 46 5.1195 -160.4982 -136.0515 58.3308 -3.9477 178.2222 136.0833 -41.7469 -35.087 -155.6281 84.9642 -170.9024 68.5564 -50.8513 -179.8594 -4.3422 -14.8367 160.6805 -167.0933 12.9398 29.988 -149.9788 -120.1979 59.889 59.9931 -119.92 90.2041 -147.8763 -31.0058 -89.9904 31.9293 148.7998 -0.2036 179.0505 179.9964 -0.7495 -0.256 179.8 -179.8518 0.2042 -178.7084 -1.0427 1.2157 178.8814 -2.1708 -178.0979 177.8985 1.9713 -50.0609 -169.2054 69.8373 132.4804 13.3359 -107.6214 58.3519 178.8689 -61.8409 -63.8475 56.6696 175.9597 -179.6183 -59.1012 60.1889 -179.9821 1.811 -0.0149 -178.2218 179.9942 2.4141 0.0271 -177.553 -90.6511 89.3177 90.0316 -89.9996 179.9592 0.5986 -0.0089 -179.3696 -179.9782 0.0604 -0.0101 -179.9714 -0.0088 -179.6192 178.2736 -1.3368 -0.0155 -179.4847 177.6702 -1.7989 0.0204 179.9716 179.6311 -0.4177 -0.0083 -179.9594 179.4611 -0.4901 -179.9245 0.0196 -0.5623 179.3818 0.0184 -179.9866 179.9804 -0.0247 179.9328 -0.0527 -0.0112 -179.9967 -0.0079 179.9778 179.9972 -0.0171 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 259 288 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 48 48 48 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= 20100 NPrTT= 102990 LenC2= 16563 LenP2D= 51088. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 6.49D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00164 0.00237 0.00395 0.00544 0.00902 0.00950 0.01370 0.01420 0.01473 0.01556 0.01568 0.01807 0.01940 0.01973 0.01996 0.02064 0.02108 0.02134 0.02145 0.02150 0.02152 0.02156 0.02157 0.02157 0.02158 0.02162 0.02176 0.02179 0.02215 0.02241 0.02252 0.02443 0.02570 0.02772 0.03054 0.04062 0.04785 0.05081 0.05471 0.05573 0.05827 0.07073 0.07376 0.07537 0.07647 0.09669 0.12912 0.14397 0.15699 0.15806 0.15962 0.15971 0.15976 0.15998 0.15999 0.16000 0.16001 0.16001 0.16003 0.16007 0.16012 0.16028 0.16067 0.16110 0.16133 0.16184 0.16391 0.17991 0.21349 0.21955 0.22023 0.22077 0.22690 0.23068 0.23351 0.23483 0.23581 0.23852 0.24157 0.24883 0.24944 0.25001 0.25061 0.25414 0.26067 0.26852 0.31054 0.32034 0.33280 0.33829 0.33993 0.34127 0.34211 0.34224 0.34246 0.34298 0.34315 0.34416 0.34544 0.34733 0.34812 0.34968 0.35166 0.35229 0.35243 0.35258 0.35262 0.35266 0.35289 0.35402 0.35449 0.36144 0.36506 0.40706 0.41262 0.42137 0.42323 0.42565 0.42914 0.43083 0.43401 0.44121 0.45658 0.45761 0.45768 0.46026 0.46288 0.46431 0.46485 0.46537 0.46975 0.47631 0.48951 0.52685 0.53838 0.64035 0.87685 0.92195 RFO step: Lambda=-1.07350492D-07. 1 2 0.00089587 0.00000081 0.00000043 0.00000032 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 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 2.40029 2.40620 2.70526 2.66358 2.80840 2.72133 2.69567 2.68939 2.82922 2.66823 2.64029 1.91880 1.91881 2.62396 2.77268 2.82740 2.91026 2.07869 2.08981 2.68159 2.68326 2.08499 2.08598 2.09024 2.07941 2.07987 2.09202 2.85051 2.08933 2.08862 2.08705 2.67339 2.68002 2.66560 2.06364 2.66670 2.06939 2.67357 2.07027 2.67222 2.07079 2.69028 2.07238 2.66679 2.06632 2.06978 2.69326 2.66377 2.07081 2.07318 1.86099 2.01926 2.09675 1.92065 2.10697 2.20519 2.02599 2.06193 2.16919 2.11201 2.10719 2.06389 2.20983 2.16609 1.90667 1.91795 2.11963 2.24522 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-0.00050 -0.00018 -0.00014 -0.00070 -0.00066 0.00018 0.00022 0.00034 0.00071 0.00075 0.00087 0.00013 0.00046 -0.00040 -0.00007 -0.00046 -0.00046 0.00052 0.00051 0.00018 0.00019 0.00015 0.00016 0.00012 0.00009 0.00015 0.00012 -0.00080 -0.00072 -0.00048 -0.00081 -0.00074 -0.00050 0.00067 0.00075 0.00078 0.00061 0.00069 0.00073 0.00052 0.00060 0.00064 0.00012 0.00010 -0.00008 -0.00010 -0.00015 0.00001 0.00005 0.00020 0.00022 0.00052 -0.00010 0.00019 0.00033 0.00025 0.00002 -0.00006 -0.00020 -0.00019 0.00008 0.00009 0.00004 0.00001 0.00006 0.00003 0.00002 0.00009 -0.00014 -0.00007 0.00002 -0.00005 0.00006 -0.00002 -0.00005 0.00002 -0.00012 -0.00005 -0.00008 -0.00007 0.00000 0.00001 -0.00012 -0.00010 -0.00013 -0.00010 0.00004 0.00008 0.00003 0.00008 0.00006 0.00002 0.00004 -0.00001 0.00011 -0.00014 0.00007 0.00012 0.00019 -0.00030 -0.00020 0.00000 0.00003 0.00017 -0.00002 0.00000 0.00000 -0.00004 0.00001 -0.00003 0.00001 -0.00001 -0.00003 0.00002 0.00002 -0.00002 0.00004 0.00002 -0.00003 -0.00002 -0.00002 -0.00003 -0.00002 0.00000 0.00000 0.00008 -0.00011 -0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00006 -0.00003 0.00002 0.00000 -0.00001 0.00003 -0.00004 -0.00001 0.00000 -0.00010 0.00004 -0.00043 0.00009 0.00022 0.00038 -0.00006 -0.00003 0.00024 0.00000 0.00003 -0.00001 -0.00004 0.00006 -0.00002 0.00000 -0.00008 0.00008 0.00003 -0.00008 0.00005 -0.00005 0.00008 -0.00007 0.00007 -0.00007 0.00004 0.00013 -0.00008 -0.00005 -0.00007 0.00002 0.00002 0.00002 0.00015 -0.00014 0.00003 -0.00017 -0.00004 0.00005 0.00009 0.00004 -0.00004 0.00005 -0.00002 0.00002 0.00010 -0.00005 -0.00003 -0.00002 -0.00002 -0.00031 0.00026 0.00005 0.00002 -0.00003 0.00001 0.00005 -0.00006 0.00001 0.00001 0.00002 -0.00003 -0.00002 0.00001 0.00001 -0.00002 -0.00010 0.00012 -0.00003 0.00001 0.00002 0.00001 -0.00002 0.00001 0.00005 -0.00001 -0.00004 -0.00001 0.00004 -0.00003 0.00005 0.00000 -0.00005 0.00058 -0.00161 0.00127 -0.00091 -0.00047 -0.00059 -0.00095 -0.00107 -0.00054 -0.00052 -0.00043 0.00006 0.00008 0.00017 -0.00043 -0.00045 0.00187 0.00185 0.00119 0.00135 -0.00131 -0.00115 -0.00020 -0.00034 -0.00087 -0.00100 -0.00007 0.00005 0.00010 0.00060 0.00072 0.00077 0.00027 0.00036 -0.00041 -0.00032 -0.00072 -0.00063 0.00077 0.00086 0.00008 0.00020 0.00020 0.00032 0.00025 0.00027 0.00014 0.00016 0.00090 0.00090 0.00105 0.00075 0.00076 0.00091 0.00091 0.00095 0.00095 0.00078 0.00082 0.00083 0.00074 0.00078 0.00078 0.00002 -0.00004 -0.00014 -0.00020 -0.00005 0.00008 0.00011 0.00024 0.00011 0.00016 0.00002 0.00007 0.00018 0.00012 0.00012 0.00006 -0.00006 -0.00004 -0.00003 -0.00001 0.00007 0.00003 0.00013 0.00009 0.00000 0.00005 -0.00013 -0.00008 0.00004 -0.00002 0.00008 0.00002 -0.00008 -0.00001 -0.00013 -0.00006 -0.00003 -0.00013 0.00002 -0.00007 -0.00006 -0.00003 -0.00007 -0.00005 -0.00005 0.00001 0.00004 0.00010 0.00005 -0.00001 0.00003 -0.00004 2.40040 2.40606 2.70533 2.66370 2.80859 2.72103 2.69547 2.68939 2.82925 2.66840 2.64026 1.91880 1.91880 2.62392 2.77269 2.82737 2.91027 2.07868 2.08978 2.68160 2.68328 2.08497 2.08602 2.09025 2.07938 2.07985 2.09200 2.85048 2.08932 2.08862 2.08705 2.67347 2.67990 2.66557 2.06363 2.66669 2.06939 2.67356 2.07027 2.67220 2.07079 2.69023 2.07235 2.66680 2.06632 2.06977 2.69329 2.66373 2.07081 2.07318 1.86089 2.01930 2.09631 1.92075 2.10719 2.20557 2.02593 2.06189 2.16943 2.11202 2.10722 2.06388 2.20979 2.16615 1.90665 1.91795 2.11955 2.24531 2.17194 2.29284 1.81760 1.96664 1.88632 1.87057 1.93756 1.91268 1.88724 2.07741 2.10787 2.09780 1.95658 1.90705 1.92982 1.89349 1.91998 1.85366 1.91621 1.89077 1.94175 1.89774 1.90804 1.90875 2.11656 2.09238 2.07408 1.95298 1.91546 1.93616 1.88960 1.88731 1.88022 2.13182 2.05145 2.09587 2.08326 2.08426 2.11545 2.08896 2.08836 2.10526 2.10906 2.07965 2.09445 2.10274 2.08392 2.09640 2.10689 2.09379 2.08222 2.08150 2.08208 2.11952 2.08427 2.09985 2.09904 2.10507 2.10563 2.07248 2.11286 2.08876 2.08156 2.09639 2.08896 2.09778 -0.03255 -2.86108 -2.41387 1.04080 0.04222 -3.07215 2.38313 -0.73123 -1.01127 -3.08135 1.10320 2.99878 0.92870 -1.16993 -3.09138 0.01108 -0.28478 2.81767 -2.74684 0.41088 0.76227 -2.36319 -2.41021 0.77238 0.96344 -2.13716 1.23495 -2.90076 -0.87044 -2.15467 -0.00719 2.02313 0.07153 -3.05004 -2.81733 0.34429 -0.00679 3.13662 3.12107 -0.01870 3.14130 -0.03004 -0.03624 3.07560 -0.06281 3.12180 3.11364 0.01506 -0.49010 -2.58975 1.65927 2.68427 0.58463 -1.44954 1.07756 -3.10752 -1.03182 -1.04103 1.05706 3.13277 -3.12454 -1.02644 1.04926 -3.13024 -0.01092 -0.00468 3.11463 -3.13722 0.04144 0.02069 -3.08384 -2.29310 0.75187 0.82875 -2.40947 3.05559 -0.05985 0.01303 -3.10242 -3.07498 0.05211 -0.02793 3.09915 -0.01457 3.13507 -3.13347 0.01617 -0.01768 3.14121 3.08648 -0.03782 0.01760 -3.13127 -3.13211 0.00221 -0.00129 -3.13561 3.12288 -0.01144 -3.12961 0.01019 -0.01399 3.12581 0.01982 -3.12736 -3.10695 0.02906 3.12140 -0.00932 -0.01841 3.13406 0.00348 3.13414 -3.13255 -0.00188 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000013 0.003946 0.000896 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.510983e-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 R50 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 10 10 10 11 11 12 12 12 13 13 13 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 25 25 26 9 14 4 8 13 9 11 7 10 14 24 47 48 8 9 12 15 27 28 17 18 29 30 31 32 33 34 16 35 36 37 21 22 19 38 20 39 23 40 23 41 24 42 25 43 44 26 26 45 46 1.2702 1.2733 1.4316 1.4095 1.4861 1.4401 1.4265 1.4232 1.4972 1.412 1.3972 1.0154 1.0154 1.3885 1.4672 1.4962 1.54 1.1 1.1059 1.419 1.4199 1.1033 1.1039 1.1061 1.1004 1.1006 1.107 1.5084 1.1056 1.1053 1.1044 1.4147 1.4182 1.4106 1.092 1.4112 1.0951 1.4148 1.0955 1.4141 1.0958 1.4236 1.0967 1.4112 1.0935 1.0953 1.4252 1.4096 1.0958 1.0971 -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|-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 4 4 8 3 3 9 7 7 10 24 24 47 5 5 8 3 3 7 1 1 4 5 5 5 15 15 27 4 4 17 8 8 8 29 29 30 3 3 3 32 32 33 2 2 5 10 10 10 35 35 36 14 14 21 11 11 19 11 11 20 17 17 23 18 18 23 16 16 24 16 16 25 19 19 20 6 6 21 22 22 26 24 24 25 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 8 13 13 9 11 11 10 14 14 47 48 48 8 9 9 7 12 12 4 7 7 15 27 28 27 28 28 17 18 18 29 30 31 30 31 31 32 33 34 33 34 34 5 16 16 35 36 37 36 37 37 21 22 22 19 38 38 20 39 39 23 40 40 23 41 41 24 42 42 25 43 43 20 44 44 21 26 26 26 45 45 25 46 46 106.6269 115.6949 120.1347 110.0453 120.7207 126.348 116.0809 118.1396 124.2855 121.0094 120.733 118.2521 126.614 124.1077 109.2442 109.8903 121.4459 128.6417 124.4412 131.3743 104.1379 112.6826 108.0733 107.1802 111.0097 109.5927 108.1287 119.0192 120.7764 120.198 112.1081 109.2644 110.5693 108.4875 109.9982 106.2149 109.7891 108.3425 111.2567 108.7297 109.3172 109.3615 121.2719 119.8812 118.837 111.8962 109.7421 110.9367 108.2679 108.1361 107.7295 122.1619 117.5242 120.0815 119.3609 119.421 121.2056 119.6861 119.6574 120.6222 120.8397 119.1541 120.0046 120.4797 119.3989 120.114 120.7169 119.971 119.2954 119.2627 119.2937 121.4382 119.4198 120.3133 120.2656 120.6085 120.6443 118.7471 121.0582 119.675 119.2661 120.1118 119.6885 120.1968 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 8 8 13 13 4 4 13 13 4 4 4 8 8 8 3 3 11 11 3 3 9 9 10 10 14 14 7 7 7 14 14 14 7 7 10 10 47 47 48 48 5 5 9 9 5 5 8 8 3 3 3 7 7 7 5 5 5 27 27 27 28 28 28 4 4 18 18 4 4 17 17 2 2 5 5 14 14 22 22 14 14 21 21 11 11 38 38 11 11 39 39 17 17 40 40 18 18 41 41 16 16 42 42 16 16 43 43 6 6 21 21 22 22 45 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 4 4 4 4 8 8 8 8 13 13 13 13 13 13 9 9 9 9 11 11 11 11 7 7 7 7 10 10 10 10 10 10 14 14 14 14 24 24 24 24 8 8 8 8 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 21 21 21 21 22 22 22 22 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 9 11 9 11 7 12 7 12 32 33 34 32 33 34 1 7 1 7 17 18 17 18 8 9 8 9 15 27 28 15 27 28 2 16 2 16 21 26 21 26 3 12 3 12 1 4 1 4 29 30 31 29 30 31 35 36 37 35 36 37 35 36 37 19 38 19 38 20 39 20 39 21 22 21 22 24 42 24 42 25 43 25 43 23 40 23 40 23 41 23 41 20 44 20 44 19 44 19 44 6 26 6 26 26 45 26 45 25 46 25 46 24 46 24 -1.8982 -163.8354 -138.3772 59.6856 2.446 -175.9871 136.5977 -41.8354 -57.9103 -176.5183 63.2337 171.8139 53.2059 -67.042 -177.0984 0.6603 -16.4241 161.3347 -157.4508 23.4643 43.7501 -135.3348 -138.0834 44.2731 55.2507 -122.3929 70.7615 -166.2042 -49.878 -123.4876 -0.4533 115.8729 4.0827 -174.7747 -161.3979 19.7447 -0.3478 179.7509 178.7804 -1.1209 179.9785 -1.733 -2.088 176.2005 -3.6127 178.8505 178.3905 0.8538 -28.1323 -148.433 95.0091 153.7543 33.4535 -83.1044 61.6878 -178.1023 -59.1737 -59.6916 60.5183 179.4469 -179.0649 -58.855 60.0736 -179.3504 -0.6236 -0.26 178.4668 -179.7468 2.3696 1.1791 -176.7046 -131.3912 43.0696 47.4825 -138.0566 175.0621 -3.4364 0.7393 -177.7592 -176.1801 2.9879 -1.5988 177.5693 -0.8385 179.625 -179.5419 0.9216 -1.013 179.9747 176.8498 -2.1624 1.006 -179.4071 -179.4614 0.1255 -0.0697 -179.6568 178.9355 -0.6516 -179.3118 0.5913 -0.8032 179.0998 1.1388 -179.1829 -178.0108 1.6675 178.846 -0.5346 -1.0571 179.5623 0.1964 179.5739 -179.4832 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 328.23959999999977 AuxInfo=1/0/N:15,12,13,10,23,19,20,25,22,26,17,18,21,8,16,24,11,7,14,9,6,3,5,4,2,1/E:(6,7)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1,26.1/rA:48O1O1NNNNC3C3C3CC3CCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s5;s3s7;s1s4s7;s5;s4;s8;s3;s2s5;s10;s14;s11;s11;s17;s18;s16;s16;s19s20;s6s21;s22;s24s25;s10;s10;s12;s12;s12;s13;s13;s13;s15;s15;s15;s17;s18;s19;s20;s21;s22;s23;s25;s26;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.498638 0.000000 3.474511 4.275803 0.000000 2.381243 4.689432 1.408311 0.000000 2.896305 2.346486 3.582818 3.601013 0.000000 8.327003 5.492420 8.782454 9.177363 5.645940 0.000000 2.384123 2.804855 2.259182 2.307831 1.351385 6.872059 0.000000 3.426745 3.153003 1.395681 2.259009 2.440313 7.394200 1.338768 0.000000 1.220142 3.937630 2.276431 1.400512 2.496542 8.139782 1.486183 2.266789 0.000000 3.109390 3.681596 4.546738 4.328702 1.478482 5.493519 2.420197 3.537686 3.120455 0.000000 3.056688 6.083241 2.487170 1.417302 4.910298 10.508315 3.669449 3.595531 2.517207 5.428876 0.000000 4.845521 3.176717 2.516007 3.682727 3.120053 6.903341 2.537626 1.491554 3.732450 4.222183 4.940591 0.000000 4.653083 4.849205 1.459645 2.463427 4.764147 9.693162 3.507729 2.483245 3.512252 5.890008 3.123398 3.052773 0.000000 3.969170 1.231134 4.375731 4.593553 1.415955 4.897787 2.401476 3.144140 3.585277 2.533064 5.968901 3.373484 5.272250 0.000000 4.357506 4.437325 5.040576 5.101195 2.474178 5.093805 3.240026 3.952231 4.150104 1.514713 6.162597 4.240638 6.380501 3.344702 0.000000 4.973165 2.297824 5.814105 5.963249 2.491558 3.691701 3.734876 4.547823 4.831834 2.920284 7.300368 4.618605 6.739599 1.472773 3.544059 0.000000 3.005217 6.752595 3.741471 2.441376 5.503452 11.127113 4.434690 4.687577 3.018318 5.854456 1.398342 6.121262 4.354330 6.561260 6.776797 7.784839 0.000000 4.383239 7.017762 2.908580 2.441718 5.909131 11.357191 4.610937 4.191490 3.717307 6.422317 1.398469 5.295286 3.182284 6.968034 6.915033 8.338049 2.416007 0.000000 4.305041 8.140266 4.901319 3.718210 6.866052 12.469379 5.793448 5.963408 4.393564 7.122221 2.421983 7.350739 5.336487 7.952066 7.973504 9.162196 1.394949 2.789576 0.000000 5.358600 8.361437 4.299314 3.718432 7.195280 12.675078 5.929418 5.581867 4.900135 7.595900 2.422132 6.678570 4.432194 8.290808 8.091371 9.636586 2.789841 1.394815 2.415877 0.000000 6.060531 3.157350 6.515950 6.852743 3.327229 2.429850 4.549172 5.151399 5.811936 3.519618 8.208024 4.876330 7.433092 2.468075 3.558281 1.385768 8.817976 9.120448 10.184921 10.447843 0.000000 5.182336 3.146813 6.671598 6.583198 3.326289 4.200372 4.537890 5.534372 5.332312 3.529926 7.833002 5.822849 7.595418 2.467446 4.424113 1.385783 8.092066 9.002606 9.439368 10.230602 2.415909 0.000000 5.326863 8.855578 5.124984 4.214064 7.608218 13.187433 6.427280 6.336722 5.172444 7.901801 2.796762 7.589451 5.368370 8.722319 8.564500 10.003792 2.416157 2.415817 1.394910 1.394720 10.928547 10.425617 0.000000 7.150603 4.407663 7.889046 8.158000 4.576964 1.410553 5.860212 6.531512 7.043713 4.504151 9.487033 6.253077 8.822721 3.747137 4.456895 2.400244 10.014016 10.437592 11.368698 11.743460 1.394926 2.789820 12.168064 0.000000 6.422928 4.400076 8.017914 7.932718 4.576027 3.705164 5.851239 6.837451 6.653237 4.511851 9.164271 7.016152 8.959794 3.746562 5.174148 2.400054 9.380869 10.334561 10.705647 11.550382 2.789561 1.394841 11.718205 2.415931 0.000000 7.307041 4.911634 8.552921 8.633497 5.087593 2.429420 6.411977 7.264179 7.406583 4.926637 9.915145 7.199025 9.505527 4.244306 5.188360 2.771533 10.266565 10.988813 11.605435 12.248922 2.415999 2.416103 12.530096 1.394885 1.394892 0.000000 3.619352 3.894204 5.490436 5.192642 2.119711 5.045625 3.273896 4.461471 3.878761 1.093371 6.274748 5.086268 6.781388 2.683200 2.145347 2.551468 6.542959 7.360273 7.804427 8.501307 3.219234 2.804336 8.697181 3.950862 3.620374 4.120775 0.000000 2.452313 4.426273 4.437852 3.925343 2.123687 6.536176 2.558861 3.722856 2.716289 1.094669 4.816212 4.690051 5.850320 3.379267 2.137524 3.904181 5.085594 5.845819 6.278019 6.908279 4.602360 4.321379 7.095433 5.541051 5.309601 5.848756 1.749270 0.000000 5.473146 4.261920 2.762058 4.034082 3.966984 7.512658 3.295178 2.133495 4.325783 4.858184 5.104099 1.095152 3.184034 4.380114 4.617040 5.556361 6.394735 5.180650 7.510246 6.507732 5.666850 6.801280 7.558611 7.005846 7.951362 8.039813 5.806980 5.231359 0.000000 5.107203 2.872735 3.426286 4.406645 2.809836 5.843823 2.729537 2.158549 4.140573 3.783395 5.722605 1.094244 4.115827 2.872199 3.612435 3.886069 6.813124 6.183520 8.088590 7.565863 3.925529 5.191988 8.416469 5.272309 6.272383 6.305931 4.547526 4.463225 1.759803 0.000000 5.392864 3.079318 2.898283 4.124105 3.742313 7.240340 3.174938 2.139423 4.274008 5.020261 5.365231 1.094508 2.944906 3.658768 5.182028 4.907563 6.530689 5.704299 7.754355 7.072363 5.213341 6.057842 7.988331 6.573155 7.261139 7.482000 5.780457 5.527078 1.775888 1.772250 0.000000 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6.974638 6.410388 8.392365 2.461054 0.000000 4.277320 8.018594 4.903864 3.740200 7.017503 12.278938 5.831879 6.010209 4.468205 7.227821 2.442589 7.396466 5.228001 8.031887 7.525470 9.372738 1.410577 2.824863 0.000000 5.263530 8.263997 4.322984 3.758347 7.263929 12.356544 5.921779 5.620162 4.925442 7.633333 2.447901 6.747086 4.478926 8.320410 7.560424 9.727223 2.832664 1.411158 2.442679 0.000000 6.013638 3.575971 6.479797 6.738370 3.101661 2.450389 4.447371 5.113607 5.646309 3.178539 8.077669 4.929828 7.524437 2.559019 3.703985 1.414695 8.738791 8.929763 10.093207 10.264164 0.000000 6.113226 2.932873 6.841310 6.959099 3.676796 4.249839 4.872657 5.597285 5.861626 4.149557 8.312760 5.552238 7.613430 2.502768 5.325486 1.418204 8.740705 9.393247 10.136405 10.703028 2.454371 0.000000 5.264469 8.757818 5.148520 4.258151 7.733993 12.931744 6.456457 6.393648 5.233787 7.987316 2.831760 7.661089 5.336118 8.792718 8.065656 10.173505 2.457128 2.452619 1.414792 1.414077 10.798069 11.045416 0.000000 7.287836 4.767714 7.900038 8.147686 4.490849 1.397180 5.859997 6.527299 7.016996 4.382889 9.478113 6.254331 8.917678 3.861961 4.813967 2.466901 10.092616 10.342123 11.441686 11.667384 1.423636 2.852777 12.178087 0.000000 7.346234 4.288323 8.183371 8.312156 4.883612 3.735539 6.169170 6.897130 7.169833 5.106577 9.660068 6.744705 8.979178 3.802638 6.129523 2.441188 10.073220 10.727521 11.458931 12.037556 2.817327 1.411203 12.378540 2.456423 0.000000 7.866063 5.045241 8.652039 8.839459 5.218721 2.452201 6.589734 7.300271 7.674652 5.210841 10.186178 7.052409 9.564063 4.337320 5.926345 2.831930 10.688279 11.160748 12.059752 12.482640 2.451455 2.455815 12.902399 1.425214 1.409609 0.000000 3.957305 3.875657 5.642890 5.373327 2.115017 4.348967 3.375720 4.571637 4.025190 1.099997 6.513873 5.144039 6.929590 2.636585 2.190077 2.506062 6.907220 7.513621 8.183193 8.706163 2.555250 3.491811 9.011299 3.557927 4.253667 4.288401 0.000000 2.289910 4.204233 4.700337 4.063411 2.107735 6.086349 2.647565 4.003340 2.660162 1.105879 5.006624 5.041246 6.052997 3.226949 2.176442 3.812978 5.250228 6.075693 6.471405 7.162201 4.170649 4.744502 7.341897 5.310543 5.746450 5.994119 1.786049 0.000000 5.711682 4.066841 2.707087 4.069596 4.173878 7.776121 3.453973 2.167605 4.460969 5.365628 5.135457 1.103329 2.963625 4.387663 5.349226 5.546943 6.438682 5.217029 7.562349 6.562144 5.860327 6.617014 7.625530 7.147394 7.770816 8.010383 6.104803 5.914306 0.000000 5.272506 3.015940 3.377107 4.382387 2.901633 6.001479 2.795584 2.132344 4.171460 4.044969 5.677735 1.103851 4.132534 2.976477 4.100375 3.913507 6.824769 6.077709 8.090074 7.478660 4.084666 5.093791 8.385160 5.365128 6.157822 6.281509 4.602213 4.817643 1.791150 0.000000 5.435718 2.508090 3.098557 4.212761 3.507066 7.142377 3.090610 2.150575 4.264696 4.945297 5.506698 1.106105 3.276758 3.198568 5.411044 4.367345 6.582100 5.996833 7.860393 7.379684 5.009223 5.193371 8.215467 6.261471 6.399761 6.865694 5.478218 5.505370 1.809843 1.767442 0.000000 5.099637 5.780208 2.127615 2.732095 5.733942 10.756979 4.354261 3.412112 4.087060 6.762794 2.794971 4.073319 1.100378 6.287820 7.021098 7.781071 3.908207 2.625767 4.654906 3.646371 8.503039 8.630087 4.553638 9.910526 10.005680 10.585780 7.722583 6.669031 3.817870 5.096334 4.357660 0.000000 5.598176 4.871632 2.109374 3.385858 5.204307 9.716193 4.028133 2.739359 4.382066 6.440742 4.061281 2.738245 1.100618 5.493067 6.675143 6.902087 5.288933 4.029561 6.245858 5.225615 7.549340 7.770071 6.226456 8.905856 9.082579 9.594242 7.297328 6.634033 2.312745 3.807686 2.904495 1.788846 0.000000 4.774685 4.392883 2.151073 2.796575 4.931921 9.901904 3.729079 2.881655 3.727530 6.180605 3.481391 3.436176 1.107049 5.144388 6.778904 6.623986 4.357339 3.962013 5.411678 5.093820 7.544559 7.275160 5.728895 8.904024 8.662783 9.393653 6.984161 6.151288 3.563750 4.500362 3.303994 1.800645 1.801335 0.000000 4.816519 4.801091 5.293284 5.406255 2.831212 4.419007 3.577642 4.241426 4.462650 2.205473 6.461776 4.503442 6.664687 3.698336 1.105627 3.840899 7.245779 7.025554 8.411609 8.235261 3.201522 5.205552 8.868624 4.242956 5.886711 5.501776 2.559454 3.110049 5.128585 3.716673 5.237239 7.381865 6.782447 7.097139 0.000000 4.326242 5.744446 5.879783 5.550347 3.473686 5.360798 4.105678 5.095059 4.444686 2.177894 6.363073 5.774862 7.348899 4.578773 1.105251 4.731203 6.854733 7.030917 7.898284 8.064138 4.278063 5.920547 8.463514 5.171835 6.574880 6.263571 2.531985 2.502832 6.425930 5.193203 6.511531 7.918124 7.697574 7.748196 1.791671 0.000000 3.549768 5.036280 4.248924 4.080645 2.796810 6.137955 2.868960 3.594009 3.255289 2.192493 4.918493 4.362283 5.720726 4.110057 1.104420 4.773797 5.667250 5.447552 6.741460 6.572019 4.583037 6.090776 7.154338 5.783842 7.020074 6.900686 3.108271 2.528363 4.882081 3.962216 5.237596 6.247177 6.038371 6.247292 1.789507 1.784590 0.000000 2.462419 6.199370 4.043428 2.664001 5.293182 10.573260 4.279087 4.787283 2.854831 5.550827 2.174538 6.246863 4.619073 6.188238 6.199515 7.471148 1.092031 3.445549 2.185966 3.924539 8.317161 8.108498 3.451964 9.622322 9.420110 10.107663 6.396848 4.744565 6.704616 6.858488 6.569811 4.505565 5.695773 4.534741 7.112011 6.635583 5.647283 0.000000 4.753731 6.753716 2.620313 2.705969 5.838210 10.708245 4.480956 3.852566 3.958478 6.415343 2.180398 4.768125 2.938472 6.826166 6.234630 8.227103 3.449442 1.095073 3.919002 2.182853 8.662972 9.308675 3.447082 10.073628 10.618435 10.968712 7.498043 6.235937 4.461082 5.481956 5.503849 2.378427 3.448048 3.865758 6.697312 6.935986 5.235745 4.343512 0.000000 4.739769 8.657000 5.859111 4.616307 7.669872 12.885092 6.580103 6.892726 5.154483 7.785759 3.432385 8.312305 6.173183 8.653439 8.175665 9.939622 2.166933 3.920374 1.095542 3.437320 10.706517 10.609784 2.179914 12.014703 11.906752 12.557216 8.672778 6.928233 8.548930 8.985901 8.721727 5.631665 7.221581 6.234337 9.123080 8.459882 7.467333 2.510223 5.014335 0.000000 6.258905 9.057444 4.978565 4.641369 8.064834 13.012043 6.719062 6.278396 5.846777 8.442199 3.438477 7.261774 5.018859 9.123531 8.227485 10.525619 3.928443 2.170339 3.438383 1.095817 10.988385 11.555613 2.180673 12.391194 12.880284 13.269054 9.531803 8.043187 6.923299 7.985793 7.939003 4.104151 5.598691 5.740728 8.826853 8.727876 7.187953 5.020257 2.507169 4.347002 0.000000 5.802275 3.854622 6.045094 6.366311 2.900284 2.682997 4.121474 4.698693 5.352983 2.876503 7.661530 4.500857 7.176699 2.785538 2.970361 2.180388 8.427672 8.386813 9.740541 9.713086 1.096656 3.447526 10.333456 2.181114 3.913798 3.444656 2.534245 3.967507 5.327243 3.553173 4.805630 8.106922 7.159035 7.355151 2.258039 3.609954 3.792104 8.124531 8.042617 10.419685 10.369937 0.000000 5.972928 2.711985 6.699910 6.760850 3.900904 5.342611 4.886256 5.576532 5.735861 4.559649 8.082261 5.626590 7.327274 2.678626 5.886467 2.173580 8.419739 9.227511 9.808593 10.506396 3.439258 1.093452 10.774967 3.945754 2.190163 3.452187 4.048791 4.971093 6.702456 5.375062 5.126246 8.327816 7.552011 6.843944 5.902374 6.527288 6.538561 7.731084 9.219446 10.232620 11.397461 4.342399 0.000000 6.261388 9.846408 6.218943 5.353413 8.808624 13.972990 7.544455 7.478939 6.305504 9.008079 3.927036 8.725644 6.332969 9.879547 9.044304 11.251056 3.448342 3.444905 2.183007 2.181853 11.864747 12.114429 1.095280 13.237683 13.442493 13.965550 10.025615 8.328733 8.645595 9.452375 9.282771 5.479944 7.188988 6.716833 9.861483 9.380979 8.120803 4.357791 4.352931 2.515460 2.515928 11.388379 11.833457 0.000000 8.076404 4.989191 9.001641 9.091385 5.805172 4.616259 7.035391 7.761186 7.958549 6.049584 10.420764 7.619742 9.711934 4.674526 7.151848 3.435017 10.751637 11.540664 12.129678 12.831891 3.913146 2.173372 13.109274 3.445037 1.095827 2.167515 5.185663 6.588913 8.651390 7.105991 7.173477 10.737656 9.837002 9.298094 6.959826 7.564348 8.036697 10.035358 11.479259 12.518196 13.705483 5.009601 2.524268 14.163892 0.000000 8.897897 6.113168 9.742109 9.928836 6.296892 2.692291 7.677010 8.384158 8.748766 6.201839 11.268542 8.093246 10.650204 5.434056 6.837785 3.929000 11.752278 12.241511 13.116507 13.558928 3.447498 3.447645 13.970466 2.187156 2.178584 1.097081 5.233854 6.965838 9.024816 7.290318 7.895346 11.676280 10.657549 10.475502 6.373402 7.077399 7.846852 11.153795 12.042978 13.593425 14.341776 4.353528 4.358079 15.028629 2.497135 0.000000 8.039322 6.132587 8.433477 8.763497 5.323361 1.015388 6.558359 7.101343 7.723174 4.950932 10.004756 6.743049 9.564910 5.127624 4.700792 4.075555 10.751223 10.658332 12.019530 11.946170 2.668882 4.851230 12.583383 2.108286 4.559966 3.376427 4.334431 5.958982 7.428223 5.693876 7.027871 10.484135 9.454607 9.783937 3.839903 4.877504 5.617187 10.440404 10.261206 12.671762 12.542915 2.467906 5.927015 13.608754 5.511238 3.704919 0.000000 9.110068 6.821409 9.717546 10.003255 6.392322 1.015388 7.733710 8.346350 8.881797 6.057643 11.291377 7.964125 10.777499 5.913770 6.114116 4.567288 11.940753 12.061033 13.248930 13.364722 3.372834 4.848184 13.923801 2.105498 4.066155 2.666126 5.223950 6.984408 8.731054 6.964101 8.056868 11.750683 10.684537 10.856967 5.386576 6.227854 7.108905 11.512527 11.723617 13.831513 14.023898 3.695228 5.928677 14.962297 4.774332 2.473162 1.743011 0.000000 0.5466124 0.0899160 0.0870413 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= 283 283 283 283 284 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 20100 NPrTT= 102990 LenC2= 16481 LenP2D= 50643. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 7.12D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 285 285 285 285 285 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1142.68496344457 -1142.44642180818 0.238541636391 -1143.03763744679 -0.591215638617 -1143.15697338193 -0.119335935139 -1143.24556812742 -0.088594745489 -1143.25289198462 -0.007323857201 -1143.25390670158 -0.001014716961 -1143.25410962610 -0.000202924516 -1143.25416616325 -0.000056537149 -1143.25414855709 0.000017606163 -1143.25414799247 0.000000564619 -1143.25414937171 -0.000001379241 -1143.25414946667 -0.000000094961 -1143.25414959047 -0.000000123805 -1143.25414959956 -0.000000009086 -1143.25414959992 -0.000000000356 -1143.25414959993 -0.000000000017 -1143.25414960001 -0.000000000079 -1143.25414960 18 1.139336455028e+03 -7.217835353507e+03 2.658418950734e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1089134290. IVT= 300150 IEndB= 300150 NGot= 2818572288 MDV= 1743624159 LenX= 1743624159 LenY= 1743531302 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= 46360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.12790968e-01 -1.44872906e+00 -1.35652609e+00 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 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010681803 0.074725349 0.002927403 0.025258359 -0.037110923 0.039887309 0.014993657 -0.011173871 -0.018663030 0.005726806 0.007427054 0.010032495 -0.048650017 0.012596760 0.002147132 0.008378479 0.006534525 0.006871436 0.049867245 0.015831526 0.007380569 -0.005332203 -0.042367714 0.001403842 -0.033822959 -0.041451493 -0.006288115 -0.006915429 0.005067878 -0.000813878 -0.011164654 -0.009789571 0.002226955 0.006943058 -0.004465630 -0.000571245 -0.001400216 -0.008051649 0.009936885 0.001484382 0.022967633 -0.027669072 0.001144020 -0.005601430 -0.009882119 0.009588578 0.004708041 -0.015459960 -0.004972787 0.017825170 0.011007866 0.005122453 -0.014906412 -0.007710599 0.001149717 0.003394725 -0.000275385 0.004331098 -0.003392246 -0.001866951 0.002891826 -0.009551383 -0.004888741 0.002105407 0.018464930 0.013028829 0.016180473 0.004882313 -0.002463348 -0.025105967 -0.020778867 -0.020430767 -0.004714939 0.004408098 0.002917189 -0.010413378 0.015253567 0.005698048 -0.004643681 0.002661150 0.004439692 0.006782169 0.001852824 0.005120914 0.004203891 -0.005739447 -0.003833198 -0.003430641 0.005019197 0.001438013 -0.003269419 -0.004664292 0.005601528 0.004368418 0.005419209 -0.004369105 -0.001132468 -0.004066029 -0.003322950 -0.003160904 -0.000995925 0.008472926 -0.007389553 -0.002555167 0.002145818 -0.001387986 0.004191816 -0.005912833 0.005885296 -0.003709904 -0.002716222 -0.007921819 -0.000399038 -0.000016925 -0.005729659 -0.004067844 -0.000963063 0.000320117 0.005745643 0.001724919 0.003604789 -0.004576987 -0.002386307 0.001536687 -0.005396639 -0.002748728 0.005174064 0.001675503 0.002632007 0.006426579 0.001859158 -0.000824346 -0.002175473 0.005212367 0.002707125 -0.006587827 0.000890329 -0.001944560 -0.001395733 -0.003110793 -0.002172380 -0.003431655 -0.000691513 -0.001555072 0.074725349 0.013806253 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1143.28897985057 -1143.28900775039 -0.000027899818 -1143.28900590198 0.000001848403 -1143.28900799326 -0.000002091279 -1143.28900803183 -0.000000038573 -1143.28900805095 -0.000000019116 -1143.28900805177 -0.000000000819 -1143.28900805200 -0.000000000235 -1143.28900805188 0.000000000126 -1143.28900805 9 1.137636524965e+03 -7.160104256003e+03 2.630691106964e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1089134290. IVT= 300150 IEndB= 300150 NGot= 2818572288 MDV= 1743624159 LenX= 1743624159 LenY= 1743531302 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= 46360 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.725383 -18.724984 -14.078084 -14.069007 -14.035905 -14.010391 -9.993458 -9.993120 -9.958619 -9.955297 -9.953584 -9.943738 -9.934805 -9.921659 -9.914452 -9.911103 -9.910523 -9.907184 -9.905605 -9.904860 -9.903819 -9.902759 -9.902671 -9.901139 -9.891761 -9.886520 -0.978617 -0.938590 -0.919357 -0.852777 -0.842851 -0.812462 -0.765741 -0.763092 -0.738784 -0.690234 -0.685746 -0.679849 -0.677870 -0.661009 -0.644873 -0.633882 -0.591492 -0.574350 -0.562010 -0.558623 -0.548876 -0.537049 -0.509806 -0.506083 -0.486629 -0.474989 -0.463939 -0.452386 -0.438769 -0.432571 -0.429044 -0.426205 -0.413225 -0.402849 -0.397157 -0.390965 -0.389649 -0.385389 -0.379300 -0.376721 -0.375945 -0.369973 -0.368357 -0.362898 -0.355723 -0.348143 -0.344127 -0.337644 -0.331541 -0.326295 -0.319078 -0.318443 -0.313471 -0.306955 -0.304664 -0.301567 -0.286474 -0.270948 -0.260030 -0.232449 -0.227953 -0.223967 -0.201824 -0.195577 -0.190509 -0.175787 -0.172499 -0.060767 -0.054014 -0.039006 -0.027552 -0.020624 0.004330 0.043619 0.052979 0.058502 0.075173 0.081769 0.086017 0.093972 0.098667 0.102996 0.104272 0.109566 0.114570 0.115147 0.124921 0.127363 0.129546 0.135626 0.138035 0.140916 0.145214 0.150329 0.151298 0.157010 0.160763 0.163634 0.164690 0.169292 0.177919 0.186384 0.190559 0.193410 0.201985 0.206164 0.211249 0.217086 0.219394 0.220685 0.225598 0.230532 0.236336 0.238840 0.253779 0.257979 0.263655 0.269153 0.273094 0.276779 0.281212 0.282739 0.289585 0.290943 0.294606 0.299637 0.301122 0.312104 0.320302 0.328020 0.334974 0.340744 0.343125 0.348190 0.350489 0.352145 0.356744 0.361570 0.370186 0.371975 0.375388 0.377442 0.382466 0.386211 0.388230 0.391082 0.397886 0.402419 0.409165 0.410512 0.417029 0.420390 0.422614 0.428856 0.432194 0.435556 0.441935 0.445737 0.452155 0.455848 0.467187 0.474796 0.477947 0.484078 0.488443 0.499050 0.501636 0.512704 0.525470 0.529464 0.538884 0.553449 0.568587 0.570140 0.580196 0.596141 0.605009 0.610392 0.623184 0.625442 0.632491 0.640503 0.643396 0.657463 0.665110 0.674695 0.692847 0.701700 0.707035 0.711166 0.719883 0.733891 0.743159 0.767383 0.784106 0.811562 0.827176 0.834773 0.845852 0.856921 0.882813 0.887713 0.904264 0.907671 0.914611 0.920220 0.932010 0.934688 0.947096 0.950163 0.955285 0.962691 0.970721 0.983660 0.993684 1.011830 1.023513 1.038325 1.043934 1.054017 1.063112 1.070583 1.086897 1.091079 1.104118 1.112689 1.119093 1.131240 1.133903 1.150272 1.158456 1.172164 1.179538 1.185995 1.193812 1.198741 1.215138 1.238337 1.254445 1.270079 1.315787 1.334685 1.345402 1.389941 1.411968 1.436523 1.486045 1.493601 1.539916 1.621653 1.735043 1.756930 22.294887 22.309937 22.403400 22.529736 22.535652 22.539139 22.551086 22.556823 22.562852 22.584645 22.616592 22.627461 22.633064 22.644349 22.665600 22.677101 22.706372 22.729992 22.769179 22.788372 31.487938 31.491942 31.533801 31.586876 41.582921 41.595567 29.117521 29.117137 22.047191 22.045068 22.045606 22.047129 15.955935 15.956441 15.954822 15.956477 15.957507 15.956777 15.953302 15.958088 15.953922 15.954777 15.955991 15.955827 15.956204 15.955245 15.954542 15.955466 15.953833 15.955194 15.954598 15.957016 1.919408 2.405421 2.557040 2.116433 1.845278 1.856489 1.650250 1.577356 1.632012 1.553518 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AuxInfo=1/0/N:15,12,13,10,23,19,20,25,22,26,17,18,21,8,16,24,11,7,14,9,6,3,5,4,2,1/E:(6,7)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1,26.1/rA:48O1O1NNNNC3C3C3CC3CCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s5;s3s7;s1s4s7;s5;s4;s8;s3;s2s5;s10;s14;s11;s11;s17;s18;s16;s16;s19s20;s6s21;s22;s24s25;s10;s10;s12;s12;s12;s13;s13;s13;s15;s15;s15;s17;s18;s19;s20;s21;s22;s23;s25;s26;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2097 CBGUSER 000027115 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C20H22N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 328.23959999999977 0 1 AuxInfo=1/0/N:15,12,13,10,23,19,20,25,22,26,17,18,21,8,16,24,11,7,14,9,6,3,5,4,2,1/E:(6,7)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1,26.1/rA:48O1O1NNNNC3C3C3CC3CCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s5;s3s7;s1s4s7;s5;s4;s8;s3;s2s5;s10;s14;s11;s11;s17;s18;s16;s16;s19s20;s6s21;s22;s24s25;s10;s10;s12;s12;s12;s13;s13;s13;s15;s15;s15;s17;s18;s19;s20;s21;s22;s23;s25;s26;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6080.inp" -scrdir="/scratch/" chk=000027115-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 000027115 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000182 0.000053 0.079683 0.024973 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.254811e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2248.4875892901 304 712 304 93 93 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 48 48 48 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 0 328.23959999999977 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5.953439 2.484084 1.426487 4.998816 10.294554 3.664986 3.616819 2.558065 5.485930 0.000000 5.005307 2.995754 2.534896 3.709788 3.171946 7.000957 2.600244 1.496197 3.793581 4.467066 4.972061 0.000000 4.737852 4.732525 1.486141 2.470399 4.870943 9.795039 3.563965 2.509693 3.596472 6.030508 3.083093 3.075317 0.000000 4.200464 1.273306 4.388156 4.601170 1.411968 5.007913 2.431968 3.117811 3.622914 2.572308 5.997197 3.292295 5.296186 0.000000 3.873708 4.787267 4.937689 4.774023 2.528135 5.162270 3.136329 4.050531 3.715092 1.540042 5.739119 4.673378 6.381815 3.679777 0.000000 5.321672 2.410485 5.852967 6.040608 2.514664 3.743824 3.811001 4.535767 4.948019 3.016110 7.412242 4.497881 6.778526 1.508424 4.033642 0.000000 3.010642 6.615248 3.738427 2.452029 5.652441 10.971356 4.470888 4.726429 3.101128 5.959858 1.419034 6.153326 4.233754 6.629446 6.383041 7.981024 0.000000 4.296749 6.912306 2.927109 2.474648 5.950546 11.049696 4.581916 4.211930 3.726354 6.438151 1.419918 5.347445 3.263005 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6.843943 5.902374 6.527289 6.538562 7.731084 9.219446 10.232620 11.397461 4.342399 0.000000 6.261388 9.846408 6.218944 5.353414 8.808624 13.972991 7.544455 7.478939 6.305504 9.008080 3.927036 8.725644 6.332969 9.879548 9.044305 11.251056 3.448342 3.444905 2.183007 2.181853 11.864748 12.114430 1.095280 13.237683 13.442494 13.965550 10.025615 8.328733 8.645594 9.452375 9.282772 5.479944 7.188988 6.716834 9.861483 9.380979 8.120803 4.357792 4.352931 2.515461 2.515928 11.388380 11.833457 0.000000 8.076404 4.989190 9.001640 9.091384 5.805172 4.616259 7.035390 7.761186 7.958549 6.049583 10.420763 7.619742 9.711934 4.674525 7.151847 3.435016 10.751637 11.540664 12.129678 12.831891 3.913146 2.173372 13.109274 3.445036 1.095826 2.167516 5.185663 6.588913 8.651390 7.105991 7.173477 10.737655 9.837002 9.298093 6.959826 7.564348 8.036696 10.035357 11.479259 12.518195 13.705483 5.009600 2.524268 14.163892 0.000000 8.897898 6.113169 9.742108 9.928836 6.296892 2.692290 7.677010 8.384158 8.748766 6.201838 11.268542 8.093245 10.650204 5.434055 6.837784 3.928999 11.752278 12.241511 13.116507 13.558928 3.447498 3.447644 13.970466 2.187155 2.178584 1.097080 5.233854 6.965838 9.024816 7.290318 7.895346 11.676280 10.657548 10.475502 6.373402 7.077398 7.846852 11.153794 12.042978 13.593425 14.341775 4.353527 4.358079 15.028629 2.497135 0.000000 8.039323 6.132587 8.433477 8.763497 5.323361 1.015389 6.558360 7.101343 7.723175 4.950933 10.004756 6.743049 9.564911 5.127624 4.700792 4.075556 10.751224 10.658332 12.019531 11.946171 2.668881 4.851230 12.583383 2.108287 4.559967 3.376427 4.334432 5.958982 7.428224 5.693876 7.027871 10.484135 9.454607 9.783936 3.839903 4.877504 5.617187 10.440404 10.261207 12.671762 12.542915 2.467906 5.927015 13.608754 5.511238 3.704919 0.000000 9.110068 6.821410 9.717546 10.003255 6.392322 1.015387 7.733710 8.346349 8.881797 6.057643 11.291377 7.964125 10.777500 5.913770 6.114115 4.567288 11.940753 12.061033 13.248930 13.364722 3.372834 4.848183 13.923801 2.105499 4.066155 2.666126 5.223950 6.984407 8.731054 6.964101 8.056868 11.750683 10.684537 10.856966 5.386576 6.227853 7.108904 11.512526 11.723617 13.831513 14.023898 3.695228 5.928678 14.962297 4.774332 2.473162 1.743011 0.000000 C20H22N4O2 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 0 328.23959999999977 AuxInfo=1/0/N:15,12,13,10,23,19,20,25,22,26,17,18,21,8,16,24,11,7,14,9,6,3,5,4,2,1/E:(6,7)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1,26.1/rA:48O1O1NNNNC3C3C3CC3CCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s5;s3s7;s1s4s7;s5;s4;s8;s3;s2s5;s10;s14;s11;s11;s17;s18;s16;s16;s19s20;s6s21;s22;s24s25;s10;s10;s12;s12;s12;s13;s13;s13;s15;s15;s15;s17;s18;s19;s20;s21;s22;s23;s25;s26;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5466124 0.0899160 0.0870413 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= 20100 NPrTT= 102990 LenC2= 16481 LenP2D= 50643. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 7.12D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 285 285 285 285 285 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1142.73987499540 -1142.23451457006 0.505360425337 -1143.04346410041 -0.808949530350 -1143.18031335134 -0.136849250926 -1143.26125060648 -0.080937255136 -1143.28256065191 -0.021310045438 -1143.28804991463 -0.005489262719 -1143.28877409166 -0.000724177029 -1143.28889824215 -0.000124150490 -1143.28890375126 -0.000005509110 -1143.28900289207 -0.000099140815 -1143.28900235425 0.000000537827 -1143.28900330142 -0.000000947169 -1143.28900348129 -0.000000179872 -1143.28900358468 -0.000000103390 -1143.28900359001 -0.000000005333 -1143.28900359024 -0.000000000232 -1143.28900359028 -0.000000000032 -1143.28900359028 -0.000000000006 -1143.28900359 19 1.137636617607e+03 -7.160104519248e+03 2.630691308760e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1089134794. IVT= 300654 IEndB= 300654 NGot= 2818572288 MDV= 1743623655 LenX= 1743623655 LenY= 1743530798 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= 46360 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 2818571500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1088848396. 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= 46360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.96D-14 1.00D-09 XBig12= 7.20D+02 1.03D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.96D-14 1.00D-09 XBig12= 2.34D+02 2.43D+00. 144 vectors produced by pass 2 Test12= 1.96D-14 1.00D-09 XBig12= 6.21D-01 8.03D-02. 144 vectors produced by pass 3 Test12= 1.96D-14 1.00D-09 XBig12= 2.69D-04 9.40D-04. 97 vectors produced by pass 4 Test12= 1.96D-14 1.00D-09 XBig12= 4.35D-08 2.08D-05. 11 vectors produced by pass 5 Test12= 1.96D-14 1.00D-09 XBig12= 6.33D-12 2.11D-07. 3 vectors produced by pass 6 Test12= 1.96D-14 1.00D-09 XBig12= 1.84D-15 2.92D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 687 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 267.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 394.796 -0.939 199.235 5.690 8.700 208.984 611.934 22.073 412.294 23.277 38.280 443.854 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4874.500S 2017-04-30T08:00:22.000+02:00 -18.72538 -18.72499 -14.07808 -14.06901 -14.03590 -14.01039 -9.99346 -9.99312 -9.95862 -9.95529 -9.95358 -9.94373 -9.93481 -9.92166 -9.91445 -9.91109 -9.91052 -9.90718 -9.90561 -9.90486 -9.90381 -9.90276 -9.90267 -9.90114 -9.89176 -9.88653 -0.97862 -0.93859 -0.91936 -0.85278 -0.84285 -0.81246 -0.76574 -0.76309 -0.73878 -0.69023 -0.68575 -0.67985 -0.67787 -0.66101 -0.64487 -0.63388 -0.59149 -0.57435 -0.56201 -0.55862 -0.54888 -0.53705 -0.50981 -0.50608 -0.48663 -0.47499 -0.46394 -0.45239 -0.43877 -0.43257 -0.42904 -0.42620 -0.41323 -0.40285 -0.39716 -0.39096 -0.38965 -0.38539 -0.37930 -0.37672 -0.37594 -0.36997 -0.36835 -0.36290 -0.35572 -0.34814 -0.34413 -0.33764 -0.33154 -0.32629 -0.31907 -0.31844 -0.31347 -0.30695 -0.30467 -0.30157 -0.28647 -0.27095 -0.26003 -0.23245 -0.22795 -0.22397 -0.20182 -0.19558 -0.19051 -0.17579 -0.17250 -0.06077 -0.05401 -0.03900 -0.02755 -0.02062 0.00433 0.04361 0.05298 0.05851 0.07518 0.08177 0.08602 0.09397 0.09867 0.10300 0.10428 0.10956 0.11457 0.11515 0.12492 0.12734 0.12955 0.13563 0.13803 0.14092 0.14521 0.15032 0.15129 0.15701 0.16076 0.16363 0.16469 0.16929 0.17790 0.18637 0.19057 0.19341 0.20199 0.20617 0.21126 0.21710 0.21939 0.22070 0.22561 0.23053 0.23634 0.23886 0.25379 0.25797 0.26366 0.26915 0.27309 0.27677 0.28123 0.28274 0.28960 0.29096 0.29465 0.29964 0.30111 0.31209 0.32029 0.32803 0.33498 0.34076 0.34313 0.34820 0.35051 0.35214 0.35674 0.36158 0.37018 0.37197 0.37539 0.37745 0.38245 0.38621 0.38823 0.39112 0.39788 0.40241 0.40919 0.41052 0.41703 0.42039 0.42264 0.42886 0.43219 0.43556 0.44192 0.44572 0.45217 0.45585 0.46720 0.47480 0.47795 0.48407 0.48843 0.49904 0.50164 0.51270 0.52548 0.52945 0.53888 0.55345 0.56857 0.57012 0.58022 0.59614 0.60503 0.61039 0.62315 0.62543 0.63250 0.64049 0.64334 0.65756 0.66510 0.67467 0.69284 0.70170 0.70702 0.71115 0.71989 0.73387 0.74316 0.76739 0.78411 0.81155 0.82715 0.83476 0.84585 0.85692 0.88279 0.88772 0.90424 0.90767 0.91463 0.92022 0.93202 0.93469 0.94710 0.95018 0.95531 0.96272 0.97072 0.98368 0.99372 1.01184 1.02351 1.03837 1.04396 1.05402 1.06312 1.07059 1.08690 1.09108 1.10412 1.11271 1.11910 1.13127 1.13390 1.15028 1.15847 1.17217 1.17954 1.18601 1.19381 1.19878 1.21513 1.23836 1.25445 1.27009 1.31580 1.33468 1.34542 1.38996 1.41200 1.43652 1.48605 1.49362 1.53988 1.62168 1.73506 1.75694 22.29489 22.30994 22.40340 22.52974 22.53565 22.53914 22.55109 22.55683 22.56286 22.58465 22.61660 22.62747 22.63307 22.64435 22.66560 22.67711 22.70638 22.72999 22.76919 22.78838 31.48794 31.49195 31.53380 31.58688 41.58292 41.59556 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 O O N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.274108 -0.262104 -0.142983 -0.273692 -0.231912 -0.706213 0.058351 0.360987 0.136636 -0.386953 0.445042 -0.766557 -0.640886 0.052634 -0.672379 0.338024 -0.358341 -0.390582 -0.215729 -0.212193 -0.540324 -0.429018 -0.252229 0.492976 -0.192704 -0.426044 0.244624 0.295494 0.218930 0.246732 0.288228 0.267507 0.238862 0.252270 0.199571 0.223847 0.235912 0.287404 0.260555 0.228482 0.226543 0.229490 0.263010 0.229402 0.223058 0.218479 0.305281 0.306621 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 N N N N C C C C C C C C C C C C C C C C C C C C -0.274108 -0.262104 -0.142983 -0.273692 -0.231912 -0.094310 0.058351 0.360987 0.136636 0.153166 0.445042 -0.012667 0.117752 0.052634 -0.013049 0.338024 -0.070936 -0.130027 0.012753 0.014350 -0.310834 -0.166008 -0.022828 0.492976 0.030355 -0.207565 0.00000 -4.34428673e-01 5.54399103e-01 1.87676518e+00 3.94795781e+02 -9.38630370e-01 1.99235151e+02 5.69018974e+00 8.70009870e+00 2.08984358e+02 -4.2227 -0.0008 -0.0005 -0.0001 1.4212 6.4872 18.5087 31.4340 36.1006 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.0572 31.4308 36.0728 53.8473 66.8856 76.2664 84.8048 95.6462 113.5060 131.6890 142.5922 162.7407 170.8119 171.5154 179.2227 195.3032 218.9460 227.4079 253.3500 269.9517 284.2741 306.6937 313.8509 335.6599 347.2792 361.9240 365.2002 374.8548 392.3130 399.7521 409.3316 431.7042 450.1428 479.7049 503.5313 526.5816 543.4770 577.6910 599.1058 613.8828 621.3684 628.3771 647.4047 664.3956 692.8524 696.4063 703.9340 722.9430 735.2891 761.8005 793.8389 802.8250 829.6113 842.9311 871.0183 880.8964 888.6655 911.1094 919.1404 956.8899 970.5705 971.5905 982.3643 985.5765 990.3683 1011.6400 1026.4040 1033.1038 1038.3436 1044.8905 1051.7818 1075.6063 1084.3983 1093.5558 1109.5073 1112.7108 1138.2935 1166.8432 1171.7972 1172.5349 1179.1179 1187.4388 1197.0114 1255.0615 1286.5404 1306.8166 1318.0428 1328.2173 1333.9807 1360.3555 1372.3900 1384.7483 1387.5494 1390.8475 1391.8288 1416.7180 1432.6893 1444.3441 1449.8035 1451.8403 1465.0094 1471.0773 1473.1737 1477.8089 1484.0966 1486.7891 1490.5263 1497.0715 1547.2682 1588.9889 1591.4368 1605.6653 1619.2529 1620.9475 1623.4046 1641.8980 2980.6868 2982.1929 2984.5024 3009.1370 3069.5926 3073.1871 3081.9272 3089.5585 3095.1954 3106.4558 3119.3072 3126.6951 3127.5920 3128.2714 3139.0106 3144.5312 3152.3770 3165.5227 3173.2072 3191.4712 3568.3448 3708.6870 4.9527 5.5501 4.3672 3.9366 5.1584 4.8416 4.3749 3.8735 3.4354 4.6186 3.0123 2.6179 3.5181 1.4130 1.1495 1.1238 3.2687 3.9548 4.2844 4.5224 2.9095 6.1146 2.7953 3.7615 1.2789 2.3093 1.3017 3.7941 4.3696 4.3091 2.9559 4.1701 4.4296 4.4549 3.4241 6.1642 4.6008 5.4276 5.5899 6.2315 5.8317 5.7722 5.1022 4.1651 2.4437 2.5155 4.8216 3.3559 4.3790 1.7035 1.3968 1.6712 3.6540 1.2692 3.7084 1.5858 1.5362 1.5698 2.4335 2.2738 1.3636 1.3608 5.5233 4.3298 1.4323 3.4056 1.6702 1.8917 1.8902 1.7516 2.5973 2.0644 2.0593 1.8493 1.4997 1.7503 1.9619 4.6482 1.7537 1.1405 1.0979 1.1480 3.6834 1.9433 2.1807 1.5725 1.7146 2.4267 2.5207 2.1086 1.5413 5.3273 1.3265 6.4597 1.4988 2.2051 1.1995 2.0836 2.3685 1.4326 1.0468 1.0707 1.1210 1.0577 1.7464 1.9398 1.6901 1.1448 8.9608 6.4571 6.2526 6.6571 8.8521 7.4936 4.8774 1.2679 1.0365 1.0404 1.0371 1.0679 1.0961 1.0971 1.0995 1.0940 1.1001 1.0982 1.0876 1.0904 1.0919 1.0945 1.0891 1.0932 1.0942 1.0996 1.0965 1.0959 1.0449 1.1040 0.0010 0.0032 0.0033 0.0067 0.0136 0.0166 0.0185 0.0209 0.0261 0.0472 0.0361 0.0408 0.0605 0.0245 0.0218 0.0253 0.0923 0.1205 0.1620 0.1942 0.1385 0.3389 0.1622 0.2497 0.0909 0.1782 0.1023 0.3141 0.3962 0.4057 0.2918 0.4579 0.5288 0.6040 0.5115 1.0071 0.8007 1.0672 1.1821 1.3836 1.3266 1.3429 1.2600 1.0833 0.6912 0.7188 1.4077 1.0334 1.3949 0.5825 0.5186 0.6346 1.4817 0.5313 1.6576 0.7250 0.7148 0.7678 1.2113 1.2267 0.7568 0.7569 3.1405 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