Gaussian 09 GINC-KIMIK2080 CBGUSER 000149469 EM64L-G09RevD.01 30-Jul-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 316.1875999999998 0 1 AuxInfo=1/0/N:13,14,12,18,17,22,23,24,19,11,16,20,15,21,8,10,9,7,6,5,3,1,2,4/CRV:7.3,8.3,9.3,12.3,13.3,14.3,17.2,21.1,22.1,24.1/rA:48O1OO1O1NNNNN2NCCCCC3CCCC3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s6;s11;s12;s13;s1s5s11;s5;s16;s8s14;s7s17;s3s6;s2s4s16;s10s20;s9s19;s7s9;s11;s12;s12;s13;s13;s14;s14;s16;s5;s6;s17;s17;s18;s18;s7;s22;s22;s8;s8;s23;s24;s2;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31012.inp" -scrdir="/scratch/" chk=000149469.chk nprocshared=4 mem=3GB #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 000149469 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 16 16 14 14 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 0 0 2 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 19 20 22 22 23 24 15 21 46 20 21 15 16 33 11 20 34 19 24 39 18 42 43 23 24 22 47 48 12 15 25 13 26 27 14 28 29 18 30 31 17 21 32 19 35 36 37 38 23 22 40 41 44 45 1.2295 1.3547 0.981 1.229 1.2265 1.3878 1.4442 1.016 1.4412 1.3897 1.016 1.3664 1.3672 1.0115 1.458 1.0192 1.0193 1.3725 1.3145 1.4559 1.0193 1.0196 1.5328 1.525 1.0971 1.5324 1.0974 1.0982 1.5309 1.0968 1.0962 1.5279 1.0973 1.0974 1.5348 1.5218 1.0979 1.5112 1.0976 1.0976 1.0955 1.0954 1.375 1.5149 1.0945 1.0944 1.0805 1.0806 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 15 15 16 11 11 20 19 19 24 18 18 42 23 22 22 47 6 6 6 12 12 15 11 11 11 13 13 26 12 12 12 14 14 28 13 13 13 18 18 30 1 1 5 5 5 5 17 17 21 16 16 16 19 19 35 8 8 8 14 14 37 7 7 17 3 3 6 2 2 4 10 10 10 20 20 40 9 9 19 7 7 9 2 5 5 5 6 6 6 7 7 7 8 8 8 9 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 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 46 16 33 33 20 34 34 24 39 39 42 43 43 24 47 48 48 12 15 25 15 25 25 13 26 27 26 27 27 14 28 29 28 29 29 18 30 31 30 31 31 5 11 11 17 21 32 21 32 32 19 35 36 35 36 36 14 37 38 37 38 38 17 23 23 6 22 22 4 16 16 20 40 41 40 41 41 19 44 44 9 45 45 111.9653 122.5693 119.0898 118.0921 123.4071 117.6298 118.8619 107.4481 126.4229 126.1291 109.3686 109.6906 106.2757 104.752 109.274 109.6201 105.9708 112.4424 107.3437 108.0581 110.0846 109.6562 109.1703 112.5782 109.5227 109.565 109.4953 109.1434 106.3423 111.2336 109.3446 110.3281 109.7503 108.8981 107.1982 111.1831 109.4456 109.4069 109.9008 109.6989 107.1151 124.7767 123.0126 112.1695 111.4589 110.9649 107.8193 109.9811 110.6435 105.8061 112.5042 110.2846 110.8521 107.6277 108.9948 106.338 110.3175 109.3843 108.9801 110.2366 110.1319 107.7387 122.7574 104.8322 132.4104 124.9155 123.0328 112.038 122.1896 114.8308 122.979 108.7502 110.7578 109.2434 108.7165 110.5953 108.7764 111.1686 121.1725 127.6588 111.7991 122.0808 126.1201 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D116 D117 D118 D119 46 46 16 16 33 33 15 15 15 33 33 33 20 20 20 34 34 34 11 11 34 34 24 24 39 39 19 19 39 39 42 42 42 43 43 43 24 24 23 23 47 47 47 48 48 48 6 6 6 15 15 15 25 25 25 6 6 12 12 25 25 11 11 11 26 26 26 27 27 27 12 12 12 28 28 28 29 29 29 13 13 13 30 30 30 31 31 31 5 5 5 21 21 21 32 32 32 5 5 17 17 32 32 16 16 35 35 36 36 7 7 17 17 3 3 3 6 6 6 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 20 20 20 20 20 20 21 21 15 15 15 15 16 16 16 16 16 16 11 11 11 11 11 11 20 20 20 20 19 19 19 19 24 24 24 24 18 18 18 18 18 18 23 23 24 24 22 22 22 22 22 22 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 19 19 19 19 19 19 23 23 23 23 22 22 22 22 22 22 4 16 1 11 1 11 17 21 32 17 21 32 12 15 25 12 15 25 3 22 3 22 17 23 17 23 9 45 9 45 14 37 38 14 37 38 19 44 7 45 20 40 41 20 40 41 13 26 27 13 26 27 13 26 27 1 5 1 5 1 5 14 28 29 14 28 29 14 28 29 18 30 31 18 30 31 18 30 31 8 37 38 8 37 38 8 37 38 19 35 36 19 35 36 19 35 36 2 4 2 4 2 4 7 23 7 23 7 23 9 44 9 44 10 40 41 10 40 41 0.0931 179.8169 0.0014 177.7201 -174.155 3.5637 151.3065 -85.7505 29.6887 -34.4818 88.4613 -156.0995 151.8243 -86.9616 30.6622 -31.8831 89.331 -153.0452 -0.0143 -178.6957 -176.2638 5.0549 -179.9928 -0.016 -0.0139 179.9629 -0.0134 179.9701 -179.9923 -0.0089 -176.8573 -55.4389 62.1142 -60.6688 60.7497 178.3027 -0.0472 179.9693 0.0365 -179.9461 -179.3402 -59.9302 59.8651 -63.6117 55.7983 175.5936 -59.3201 178.613 62.3276 -178.9528 58.9802 -57.3052 60.9228 -61.1441 -177.4295 -34.6329 147.6017 88.0525 -89.7129 -151.5297 30.7049 178.3482 -60.2771 57.3842 -59.5693 61.8053 179.4666 56.4614 177.8361 -64.5026 178.5071 -59.8945 57.1879 57.3697 178.9682 -63.9495 -59.6934 61.905 178.9873 -179.1211 59.9681 -58.7822 59.5464 -61.3644 179.8853 -57.9729 -178.8837 62.366 -78.173 161.6554 44.1581 158.3233 38.1516 -79.3456 41.7913 -78.3804 164.1224 -4.5129 175.2085 119.279 -60.9996 -121.196 58.5254 57.9129 -122.0567 179.6075 -0.3621 -65.4607 114.5696 0.0394 -179.9784 -179.987 -0.0048 31.1534 -89.523 151.1123 -150.1364 89.1872 -30.1774 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 260 288 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= 18528 NPrTT= 94104 LenC2= 15176 LenP2D= 46010. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 1.42D-03 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 260 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 0.00170053 0.00000062 0.00000023 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 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 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 D116 D117 D118 D119 2.39283 2.63911 1.88270 2.42538 2.36160 2.60358 2.75370 1.94947 2.80960 2.58471 1.93356 2.65664 2.62213 1.93711 2.78836 1.93501 1.93689 2.65389 2.55174 2.77037 1.93239 1.93746 2.90778 2.95132 2.09280 2.91891 2.08830 2.09420 2.91945 2.09741 2.09816 2.91479 2.09982 2.09125 2.96048 2.90729 2.09030 2.83956 2.08484 2.09555 2.11637 2.09301 2.64993 2.90020 2.11502 2.09191 2.05718 2.05277 1.89690 2.13424 2.05123 2.09765 2.14826 2.04663 2.08711 1.88167 2.22921 2.17197 2.00483 1.99045 1.95607 1.83121 2.00625 1.97327 1.98593 1.93249 1.92293 1.85569 1.94191 1.92595 1.88232 1.98855 1.87520 1.90663 1.91533 1.93549 1.83544 1.95730 1.90972 1.92764 1.90683 1.90688 1.85243 1.97264 1.90779 1.92595 1.90569 1.88970 1.85848 2.16285 2.14575 1.97458 1.94824 1.98590 1.89310 1.89730 1.89585 1.83853 1.99827 1.86482 1.89508 1.89302 1.94140 1.86519 1.93139 1.98995 1.88344 1.89511 1.90085 1.86019 2.17944 1.82597 2.27766 2.13494 2.10593 2.04217 2.13690 1.98298 2.16306 1.90013 2.00384 1.91509 1.86581 1.91221 1.86486 1.93933 2.11344 2.23040 1.94658 2.13145 2.20512 -0.03585 3.12888 -0.00866 3.13472 3.12094 -0.01887 2.63292 -1.49500 0.54476 -0.49636 1.65890 -2.58452 2.72498 -1.40252 0.63266 -0.46929 1.68639 -2.56161 0.06103 -3.06177 -3.02671 0.13367 3.13159 0.00449 -0.03703 3.11906 -0.00325 -3.13723 -3.11892 0.03028 2.93617 -1.20478 0.85798 -1.05489 1.08734 -3.13309 0.00247 -3.13308 0.00051 3.13410 3.13261 -1.06018 1.04001 -0.82996 1.26043 -2.92256 -1.10717 3.05039 1.06801 3.03131 0.90568 -1.07670 0.94254 -1.18309 3.11771 -1.88778 1.25204 0.26240 -2.88096 2.37691 -0.76645 -3.09396 -0.97520 1.05780 -0.99067 1.12810 -3.12209 1.02957 -3.13485 -1.10185 -3.11834 -0.99214 1.04608 1.04442 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2.09418 2.91942 2.09743 2.09816 2.91479 2.09981 2.09125 2.96042 2.90733 2.09028 2.83949 2.08487 2.09556 2.11636 2.09301 2.65000 2.90016 2.11502 2.09192 2.05716 2.05269 1.89687 2.13396 2.05138 2.09778 2.14844 2.04653 2.08703 1.88162 2.22920 2.17203 2.00480 1.99043 1.95609 1.83115 2.00625 1.97322 1.98593 1.93228 1.92335 1.85562 1.94169 1.92603 1.88233 1.98858 1.87524 1.90662 1.91530 1.93547 1.83544 1.95727 1.90975 1.92764 1.90684 1.90688 1.85242 1.97264 1.90778 1.92595 1.90569 1.88971 1.85848 2.16257 2.14556 1.97506 1.94840 1.98579 1.89312 1.89729 1.89578 1.83852 1.99840 1.86482 1.89502 1.89293 1.94139 1.86522 1.93135 1.98995 1.88344 1.89512 1.90088 1.86018 2.17940 1.82595 2.27773 2.13506 2.10593 2.04204 2.13690 1.98297 2.16307 1.90017 2.00382 1.91512 1.86577 1.91221 1.86486 1.93938 2.11340 2.23038 1.94666 2.13144 2.20505 -0.03596 3.12897 -0.00886 3.13447 3.12079 -0.01908 2.63307 -1.49482 0.54488 -0.49627 1.65903 -2.58445 2.72485 -1.40278 0.63259 -0.46927 1.68629 -2.56153 0.06109 -3.06154 -3.02681 0.13375 3.13161 0.00453 -0.03715 3.11895 -0.00334 -3.13726 -3.11887 0.03040 2.93618 -1.20477 0.85798 -1.05491 1.08732 -3.13311 0.00239 -3.13312 0.00061 3.13413 3.13265 -1.06019 1.04000 -0.82997 1.26038 -2.92262 -1.10703 3.05052 1.06813 3.03121 0.90557 -1.07682 0.94252 -1.18311 3.11768 -1.88768 1.25221 0.26239 -2.88091 2.37687 -0.76644 -3.09398 -0.97521 1.05780 -0.99063 1.12814 -3.12204 1.02956 -3.13485 -1.10184 -3.11832 -0.99212 1.04610 1.04442 -3.11256 -1.07434 -0.97513 1.15107 -3.09390 -3.12631 0.96041 -1.05868 1.02950 -1.16696 3.09713 -0.98720 3.09952 1.08043 -1.18671 3.00034 0.99430 2.89184 0.79570 -1.21034 0.89990 -1.19623 3.08091 -0.11838 3.04695 2.06447 -1.05338 -2.18960 0.97573 1.43175 -1.72831 -2.77101 0.35211 -0.72459 2.39853 -0.00433 3.13068 -3.13026 0.00475 0.35537 -1.81869 2.44982 -2.80485 1.30428 -0.71040 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000612 0.000133 0.007832 0.001700 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.606808e-06 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 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 19 20 22 22 23 24 15 21 46 20 21 15 16 33 11 20 34 19 24 39 18 42 43 23 24 22 47 48 12 15 25 13 26 27 14 28 29 18 30 31 17 21 32 19 35 36 37 38 23 22 40 41 44 45 1.2662 1.3966 0.9963 1.2835 1.2497 1.3778 1.4572 1.0316 1.4868 1.3678 1.0232 1.4058 1.3876 1.0251 1.4755 1.024 1.025 1.4044 1.3503 1.466 1.0226 1.0253 1.5387 1.5618 1.1075 1.5446 1.1051 1.1082 1.5449 1.1099 1.1103 1.5424 1.1112 1.1066 1.5666 1.5385 1.1061 1.5026 1.1033 1.1089 1.1199 1.1076 1.4023 1.5347 1.1192 1.107 1.0886 1.0863 -DE/DX = 0.0006|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 21 15 15 16 11 11 20 19 19 24 18 18 42 23 22 22 47 6 6 6 12 12 15 11 11 11 13 13 26 12 12 12 14 14 28 13 13 13 18 18 30 1 1 5 5 5 5 17 17 21 16 16 16 19 19 35 8 8 8 14 14 37 7 7 17 3 3 6 2 2 4 10 10 10 20 20 40 9 9 19 7 7 9 2 5 5 5 6 6 6 7 7 7 8 8 8 9 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 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 46 16 33 33 20 34 34 24 39 39 42 43 43 24 47 48 48 12 15 25 15 25 25 13 26 27 26 27 27 14 28 29 28 29 29 18 30 31 30 31 31 5 11 11 17 21 32 21 32 32 19 35 36 35 36 36 14 37 38 37 38 38 17 23 23 6 22 22 4 16 16 20 40 41 40 41 41 19 44 44 9 45 45 108.6843 122.2828 117.5271 120.1865 123.0861 117.2633 119.5825 107.8118 127.7246 124.4445 114.8684 114.0442 112.0747 104.9207 114.9494 113.0598 113.7854 110.7233 110.1756 106.3231 111.2634 110.3488 107.8491 113.9353 107.4412 109.2419 109.7405 110.8957 105.1632 112.1449 109.4189 110.4457 109.2536 109.2562 106.1362 113.0241 109.3081 110.3486 109.1882 108.2719 106.4829 123.9223 122.9427 113.1349 111.6258 113.7836 108.4665 108.7072 108.6245 105.3399 114.4926 106.8464 108.5803 108.4622 111.2338 106.8673 110.6604 114.0156 107.9133 108.5816 108.9107 106.5809 124.873 104.6206 130.5001 122.3229 120.6607 117.0076 122.4352 113.6164 123.934 108.8695 114.8118 109.7268 106.9033 109.5613 106.8489 111.1153 121.091 127.7927 111.5309 122.1233 126.3442 -DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0005|-DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-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 = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 D116 D117 D118 46 46 16 16 33 33 15 15 15 33 33 33 20 20 20 34 34 34 11 11 34 34 24 24 39 39 19 19 39 39 42 42 42 43 43 43 24 24 23 23 47 47 47 48 48 48 6 6 6 15 15 15 25 25 25 6 6 12 12 25 25 11 11 11 26 26 26 27 27 27 12 12 12 28 28 28 29 29 29 13 13 13 30 30 30 31 31 31 5 5 5 21 21 21 32 32 32 5 5 17 17 32 32 16 16 35 35 36 36 7 7 17 17 3 3 3 6 6 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 20 20 20 20 20 21 21 15 15 15 15 16 16 16 16 16 16 11 11 11 11 11 11 20 20 20 20 19 19 19 19 24 24 24 24 18 18 18 18 18 18 23 23 24 24 22 22 22 22 22 22 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 19 19 19 19 19 19 23 23 23 23 22 22 22 22 22 4 16 1 11 1 11 17 21 32 17 21 32 12 15 25 12 15 25 3 22 3 22 17 23 17 23 9 45 9 45 14 37 38 14 37 38 19 44 7 45 20 40 41 20 40 41 13 26 27 13 26 27 13 26 27 1 5 1 5 1 5 14 28 29 14 28 29 14 28 29 18 30 31 18 30 31 18 30 31 8 37 38 8 37 38 8 37 38 19 35 36 19 35 36 19 35 36 2 4 2 4 2 4 7 23 7 23 7 23 9 44 9 44 10 40 41 10 40 -2.054 179.2718 -0.4962 179.6062 178.8164 -1.0812 150.8553 -85.6571 31.2127 -28.4395 95.0481 -148.0821 156.1298 -80.3586 36.2487 -26.8883 96.6233 -146.7694 3.497 -175.4264 -173.418 7.6586 179.4267 0.2574 -2.1216 178.7092 -0.186 -179.75 -178.7011 1.735 168.2304 -69.0287 49.1586 -60.4408 62.3 -179.5127 0.1416 -179.5121 0.0292 179.5707 179.4854 -60.7439 59.5881 -47.5532 72.2175 -167.4505 -63.4362 174.7743 61.1923 173.6811 51.8915 -61.6904 54.0034 -67.7862 178.6319 -108.1621 71.7366 15.0347 -165.0666 136.1869 -43.9144 -177.2709 -55.8747 60.6076 -56.761 64.6351 -178.8826 58.9903 -179.6136 -63.1313 -178.668 -56.8452 59.9361 59.841 -178.3363 -61.5549 -55.8713 65.9515 -177.2672 -179.124 55.0274 -60.6568 58.9859 -66.8627 177.453 -56.5625 177.589 61.9047 -67.9907 171.9071 56.97 165.6916 45.5894 -69.3478 51.5587 -68.5435 176.5193 -6.7723 174.5765 118.2884 -60.3628 -125.4466 55.9022 82.0395 -99.0177 -158.7618 20.1811 -41.5099 137.433 -0.2494 179.3754 -179.3531 0.2717 20.3633 -104.203 140.3631 -160.6944 74.7393 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 0 316.1875999999998 AuxInfo=1/0/N:13,14,12,18,17,22,23,24,19,11,16,20,15,21,8,10,9,7,6,5,3,1,2,4/CRV:7.3,8.3,9.3,12.3,13.3,14.3,17.2,21.1,22.1,24.1/rA:48O1OO1O1NNNNN2NCCCCC3CCCC3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s6;s11;s12;s13;s1s5s11;s5;s16;s8s14;s7s17;s3s6;s2s4s16;s10s20;s9s19;s7s9;s11;s12;s12;s13;s13;s14;s14;s16;s5;s6;s17;s17;s18;s18;s7;s22;s22;s8;s8;s23;s24;s2;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.522519 0.000000 3.978594 6.499647 0.000000 4.373135 2.260519 7.481917 0.000000 2.320366 2.612057 4.053066 3.600806 0.000000 2.740358 5.340979 2.323180 6.751833 3.559808 0.000000 4.482267 5.380032 4.056065 5.272613 3.136860 5.185863 0.000000 8.072295 7.923166 8.352727 10.177230 8.024887 6.668469 10.565867 0.000000 6.175078 7.037383 5.794518 6.273636 5.137531 7.151438 2.220835 12.783289 0.000000 5.166965 8.430744 2.751126 9.241084 6.226561 3.593347 6.156300 9.634569 7.368324 0.000000 2.424966 4.118883 2.893315 5.706076 2.418472 1.441227 4.611760 6.316110 6.738649 4.849160 0.000000 3.231083 3.933420 4.303698 5.932741 3.215104 2.472537 5.895186 4.978582 8.053081 6.059364 1.532836 0.000000 4.610138 5.345260 4.669227 7.414964 4.563602 2.998228 6.916712 3.808407 9.114048 6.281362 2.549807 1.532394 0.000000 5.653106 5.772131 6.197122 7.983759 5.626495 4.400031 8.231709 2.450906 10.435161 7.677334 3.903157 2.528064 1.530890 0.000000 1.229486 3.182063 3.454824 4.377146 1.387804 2.390246 3.897790 7.483937 5.868976 5.257186 1.525034 2.506159 3.886074 5.033166 0.000000 2.873980 2.425365 5.151754 2.419123 1.444170 4.810722 3.107091 9.241646 4.646976 7.128918 3.797656 4.501264 5.924836 6.870669 2.483839 0.000000 4.279986 3.487878 5.678285 3.010828 2.462280 5.858022 2.526943 10.181085 3.753750 7.857989 4.820910 5.606009 6.892456 7.877271 3.730471 1.534760 0.000000 7.012862 7.255340 6.931862 9.471485 6.955938 5.355071 9.327304 1.457972 11.541690 8.260402 5.073269 3.885484 2.523557 1.527854 6.363312 8.261644 9.177898 0.000000 4.665346 4.834859 5.221165 4.277936 3.156585 5.957026 1.366411 10.988703 2.266609 7.266300 5.186643 6.280511 7.468249 8.642708 4.185758 2.532728 1.511211 9.855806 0.000000 3.532343 6.356671 1.229039 7.510688 4.187206 1.389738 4.908541 7.696632 6.693189 2.415059 2.492803 3.747473 4.072442 5.548641 3.219766 5.350140 6.167193 6.306308 5.920528 0.000000 3.458424 1.354697 6.414792 1.226543 2.444181 5.631714 4.588185 9.124982 5.969648 8.300384 4.517613 4.758178 6.231207 6.874581 3.259614 1.521760 2.503478 8.345685 3.826116 6.428872 0.000000 4.477465 7.601047 2.415646 8.711745 5.580444 2.409609 6.190306 8.201578 7.756625 1.455906 3.790644 4.811247 4.918660 6.267477 4.473353 6.660989 7.548685 6.846220 7.223393 1.514901 7.684386 0.000000 5.725026 6.009028 6.125889 5.049198 4.481274 7.087151 2.172501 12.353708 1.372500 7.907447 6.452384 7.609378 8.795476 9.998852 5.410497 3.704858 2.641482 11.203472 1.375041 6.895120 4.863881 8.082073 0.000000 5.483947 6.679853 4.544597 6.341472 4.449994 6.059074 1.367230 11.745958 1.314518 6.270169 5.719598 7.097538 8.046077 9.425348 5.053948 4.326901 3.655242 10.456863 2.203798 5.513226 5.792120 6.607604 2.128504 0.000000 3.247099 4.511234 2.575907 6.030342 2.497702 2.064192 4.154982 6.526607 6.346796 4.993762 1.097055 2.164351 2.801737 4.221625 2.151287 3.926899 4.626121 5.222544 4.868240 2.614675 4.822882 4.062370 6.141533 5.250218 0.000000 3.593527 3.235118 4.951623 5.368253 2.974078 3.405910 5.820454 5.097069 7.976477 6.962474 2.162894 1.097389 2.162155 2.761987 2.732513 4.146217 5.144498 4.169919 6.021941 4.595698 4.202681 5.788288 7.385632 7.113561 2.500442 0.000000 3.031669 3.907099 4.889560 5.866096 3.642583 2.751609 6.484537 5.085149 8.553793 6.252929 2.164063 1.098233 2.158268 2.732114 2.719999 4.739390 6.032946 4.163657 6.768857 4.136555 4.786660 4.981531 8.057684 7.669489 3.070096 1.757441 0.000000 5.115733 5.673983 4.499575 7.696013 4.634817 3.353896 6.655558 4.090669 8.865525 6.408652 2.791631 2.159798 1.096815 2.163663 4.197051 6.040077 6.791005 2.743982 7.286464 4.162968 6.483565 5.140095 8.607422 7.754874 2.595579 2.499181 3.063036 0.000000 4.737544 6.102030 4.398975 8.066721 5.092150 2.661759 7.232162 4.097460 9.375986 5.592749 2.783910 2.171866 1.096200 2.152288 4.187904 6.467082 7.489595 2.749171 7.910322 3.615823 6.890666 4.172826 9.184197 8.252228 3.134570 3.073964 2.526464 1.765124 0.000000 5.533174 5.778871 6.590435 7.952261 5.884518 4.538141 8.655326 2.701963 10.816120 7.791998 4.181952 2.763434 2.160160 1.097337 5.138264 7.035182 8.193383 2.163301 9.002113 5.788238 6.910784 6.361029 10.340193 9.850385 4.741518 3.108003 2.510506 3.067714 2.490714 0.000000 5.849263 5.298803 6.667463 7.553156 5.482627 4.978552 8.178612 2.686579 10.375751 8.407959 4.183927 2.741207 2.159682 1.097360 5.136379 6.630707 7.548835 2.160746 8.453219 6.153037 6.483601 7.043903 9.826333 9.439129 4.405481 2.518862 3.031187 2.516721 3.059144 1.765532 0.000000 2.536703 3.111863 5.093168 2.689243 2.064328 4.799286 3.172963 9.816828 4.425449 6.716426 4.066982 4.932802 6.384919 7.397856 2.592931 1.097909 2.179223 8.799240 2.667786 5.227461 2.105072 6.389577 3.593553 4.182163 4.346276 4.783356 5.019230 6.599452 6.774749 7.456033 7.284264 0.000000 3.203767 2.927313 4.126841 4.137497 1.016006 3.810120 3.229308 7.663317 5.343417 6.575481 2.513542 3.157177 4.306824 5.352504 2.080700 2.121263 2.627457 6.589006 3.345006 4.396927 2.973338 5.874123 4.719343 4.581015 2.213119 2.735989 3.836674 4.165085 4.960616 5.786141 5.111372 2.951290 0.000000 2.940983 5.627153 3.205031 7.098500 4.221325 1.016002 6.083119 6.405371 7.993401 3.814928 2.113656 2.624795 3.041850 4.235377 2.915732 5.390923 6.582774 5.177696 6.771478 2.080085 6.025596 2.503978 7.888705 6.949054 2.940322 3.670194 2.527777 3.669434 2.504538 4.148171 4.940505 5.304407 4.561922 0.000000 4.999694 3.745273 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5.786187 5.257590 5.449431 2.073532 6.258985 2.617970 6.224042 5.219478 2.951633 3.657029 2.495747 3.684648 2.552859 4.235070 5.024701 5.115118 3.794887 0.000000 4.938561 3.803697 5.178684 2.624780 3.413938 6.128167 3.424712 12.159013 4.119807 6.546544 5.852281 7.136017 8.421845 9.684040 4.593879 2.161771 1.103251 10.983256 2.127210 5.840435 2.597738 6.794514 2.787474 4.353904 5.920378 7.154006 7.324756 8.449131 8.640064 9.830846 9.716676 2.533736 3.699768 6.804548 0.000000 4.868131 3.474697 3.739056 3.440341 2.724784 5.176670 2.818991 11.324108 4.411225 5.345858 4.987385 6.428343 7.502779 8.890873 4.097021 2.188855 1.108916 10.046006 2.166695 4.649602 2.823527 5.660745 3.428247 4.090147 4.807014 6.554303 6.825036 7.368205 7.656211 9.189972 8.994361 3.093648 2.510649 6.007815 1.776744 0.000000 7.008455 9.058233 6.957798 10.905342 7.709440 5.268244 9.477546 2.185533 11.040579 7.915576 5.256113 4.207982 2.772369 2.175844 6.665590 9.088640 10.109312 1.119935 10.147241 6.158165 9.728239 6.532386 11.068644 10.084988 5.418753 4.747604 4.423565 3.109308 2.517684 2.545745 3.083180 9.234520 7.603775 4.928787 11.101358 10.110068 0.000000 7.051027 8.481051 7.074492 10.528598 7.631415 5.706546 9.838613 2.099824 11.600821 8.529921 5.294509 4.251973 2.817378 2.170990 6.662217 8.987786 10.083501 1.107574 10.375756 6.559179 9.367566 7.241126 11.437369 10.651256 5.170133 4.443788 4.801201 2.605751 3.129037 3.087679 2.494033 9.264691 7.499437 5.662814 11.029702 9.972915 1.785756 0.000000 4.968492 5.394018 2.252744 5.792267 3.126281 3.628614 1.025073 10.401090 3.237527 2.630743 4.293688 5.768607 6.578866 8.055450 4.013329 3.559559 2.923040 9.037021 2.188751 2.678363 4.914077 3.106415 3.224282 2.141290 4.376891 6.361760 5.993418 6.633297 6.321157 8.229975 8.503224 4.035930 2.611033 4.249958 3.916547 2.849998 8.798281 9.105945 0.000000 6.207327 7.747068 3.044539 8.985999 5.362690 2.846304 4.917155 7.913346 6.488290 2.186080 4.210008 4.994684 4.814558 6.133128 5.242764 6.589961 6.706127 6.519965 6.133214 2.146365 7.833396 1.119221 6.950092 5.227879 4.327338 6.014553 5.221121 4.946624 3.955994 6.331475 6.992073 6.926695 4.782280 2.868111 7.794884 6.569593 5.867821 6.645382 4.140989 0.000000 5.478262 7.487492 3.260908 8.328256 4.851182 2.651151 3.922537 8.512011 5.073526 2.114281 4.118609 4.972304 5.254538 6.522994 4.717181 5.863661 5.939274 7.211918 5.102061 2.172196 7.280073 1.106990 5.663041 3.941727 4.599134 5.985182 4.884378 5.658719 4.496611 6.468805 7.339521 5.963056 4.524500 2.414691 6.964524 6.075755 6.632061 7.538144 3.456495 1.787822 0.000000 8.631314 10.469441 9.252772 12.403652 9.625707 7.593470 11.811732 1.023965 13.377886 10.469675 7.243726 5.951184 4.670986 3.402288 8.497859 10.922820 12.112313 2.120493 12.332462 8.575171 11.301291 9.094767 13.276464 12.497742 7.330254 6.072506 6.155177 4.825784 4.874878 3.716020 3.591868 11.037949 9.625270 7.309198 13.029021 12.119358 2.609234 2.396114 11.155158 8.454617 9.195293 0.000000 7.685070 9.990399 8.915851 11.721003 8.987506 6.971132 11.138110 1.024960 12.499569 10.064344 6.636898 5.212573 4.199776 2.750814 7.741738 10.208363 11.453918 2.111908 11.592300 8.108796 10.665280 8.624822 12.412919 11.730375 6.969309 5.364909 5.136307 4.724533 4.408248 2.558153 3.035376 10.166914 9.134654 6.537530 12.335115 11.609730 2.559293 2.991586 10.597248 8.120370 8.542713 1.699383 0.000000 5.834970 6.227740 6.215890 4.928906 4.909856 6.730469 3.287515 13.077339 2.176310 6.532515 6.925762 8.111043 9.413889 10.625897 5.729956 3.949316 3.058338 11.933746 2.241077 6.434961 4.943083 6.880830 1.088612 3.218668 7.346460 8.374590 7.950854 9.714189 9.393016 10.513464 10.855524 3.591788 5.269628 7.070021 2.813682 3.949216 11.866451 12.198297 4.268012 7.993731 6.666180 13.989225 13.064733 0.000000 6.477662 7.655177 4.400849 7.605912 5.242106 5.042746 2.169868 11.683022 2.177604 2.970069 6.088563 7.339880 8.096066 9.456546 5.823479 5.448871 4.686993 10.379601 3.292040 4.216163 6.925668 3.711241 3.245153 1.086277 6.464195 8.095255 7.239236 8.388369 7.598617 9.393174 10.072739 5.495364 4.990085 5.194235 5.396656 4.949162 9.944595 10.638308 2.546214 4.743627 3.467089 12.440383 11.708265 4.242072 0.000000 4.386004 0.996282 5.899417 2.388839 3.683302 6.342903 6.464484 10.150453 7.923674 8.414343 5.164658 5.884915 7.019078 7.937400 4.190603 3.313112 4.271685 9.196857 5.687368 6.608212 1.958163 8.088532 6.743349 7.735699 4.838934 5.283101 6.453640 6.749204 7.739754 8.364979 7.512772 3.932606 4.074152 7.147394 4.355911 4.192855 9.719242 9.009813 6.331733 8.702203 8.480488 10.951030 10.515724 6.881723 8.588551 0.000000 7.335595 8.456444 3.729549 9.186713 6.011906 4.522596 4.018175 10.444614 5.186907 1.022575 5.861566 6.987947 7.152619 8.541212 6.370063 6.837744 6.372412 9.054123 5.422827 3.375087 8.211738 2.111770 5.968360 3.881108 5.966244 7.926649 7.126608 7.259292 6.398950 8.670916 9.331165 7.179582 5.372783 4.668322 7.340623 6.211383 8.422231 9.168111 3.451345 2.563951 2.474827 11.012510 10.610173 7.046726 3.078780 9.420003 0.000000 6.656293 7.167795 2.403509 8.095800 4.978538 3.951791 3.500966 10.047691 5.291924 1.025261 5.024390 6.322214 6.530041 8.027802 5.529689 5.861826 5.405431 8.597866 4.797144 2.595763 7.076076 2.092327 5.691314 3.953546 4.862897 7.131883 6.695759 6.422401 5.964479 8.339678 8.681626 6.428712 4.156506 4.460519 6.415420 5.017189 8.125724 8.546661 2.624797 2.607572 2.986287 10.619567 10.346235 6.769964 3.559621 8.091501 1.715369 0.000000 0.2949684 0.1223878 0.0948677 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= 270 270 271 272 272 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 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= 18528 NPrTT= 94104 LenC2= 15256 LenP2D= 46453. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 1.91D-03 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 269 269 269 270 270 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1175.22193234741 -1175.39140893418 -0.169476586779 -1175.54834968289 -0.156940748701 -1174.52907846980 1.019271213087 -1175.72439514130 -1.195316671507 -1175.78944264097 -0.065047499664 -1175.80986322573 -0.020420584763 -1175.81047503377 -0.000611808039 -1175.81056076530 -0.000085731526 -1175.81056996592 -0.000009200626 -1175.81085768694 -0.000287721015 -1175.81086068499 -0.000002998057 -1175.81085899638 0.000001688616 -1175.81086126287 -0.000002266489 -1175.81086131963 -0.000000056758 -1175.81086132084 -0.000000001209 -1175.81086132105 -0.000000000213 -1175.81086132110 -0.000000000053 -1175.81086132 18 1.171981352133e+03 -6.976238808865e+03 2.513889853092e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 270934 IEndB= 270934 NGot= 402653184 MDV= 402482123 LenX= 402482123 LenY= 402398738 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -4.03140061e+00 3.44642728e-01 -7.05359981e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 8 8 7 7 7 7 7 7 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 0.010784740 -0.003019276 0.042813098 -0.030333613 -0.005835986 -0.012778306 0.035296477 -0.001287702 -0.039291764 0.028055367 0.022949119 0.015920126 0.001477674 -0.013975626 -0.000163507 -0.008295147 -0.012813278 -0.007085468 -0.021145373 -0.011885658 -0.008010603 -0.010739607 0.009506321 -0.003019277 0.030483418 -0.011064217 0.001076407 0.003434021 -0.014157553 0.003841962 0.003202409 0.000449175 0.000744154 -0.004817703 -0.003469701 -0.000405334 0.001215475 0.005554189 0.003584498 0.002003058 -0.006721384 -0.007118928 -0.001054427 0.014220100 -0.042738271 -0.009901691 0.007631798 0.000642647 0.018098962 -0.011743836 -0.002877387 0.004642273 0.002683842 0.002750520 -0.012756464 0.036816665 0.007129346 -0.037665874 0.015951520 0.038482128 0.006590239 -0.012658674 -0.000770268 0.004418584 -0.002765501 0.001605014 0.023514075 0.022839676 0.007012557 -0.018274695 -0.035102319 -0.009649550 0.000678649 -0.002600868 -0.006742792 0.002979752 0.004673784 -0.002001751 0.000096749 0.001651873 0.007239808 0.000826549 -0.002370517 -0.007389201 -0.000978866 -0.007368846 0.001930288 -0.002371440 0.002039366 0.007772507 -0.001029803 0.006051599 -0.003121181 0.003588822 -0.001928718 0.003454003 -0.002662347 0.001609573 -0.004020193 0.000216291 -0.000075694 0.004755939 0.000919311 0.002390519 0.003333635 -0.006670746 0.005031697 -0.005123905 0.004254250 -0.016619199 0.004482085 0.002868604 -0.000762713 -0.006382344 -0.007663169 -0.002999645 0.002143476 -0.016332036 0.002481661 -0.006436348 -0.002527725 0.002859213 0.005113480 -0.009482195 0.002291891 -0.009423158 -0.000308219 0.007221469 0.010379763 0.003959602 0.003766196 0.001556574 -0.000383435 -0.004996822 -0.000464292 0.000686012 0.010133472 0.005503683 0.000360436 -0.006925578 0.011417824 0.010742774 0.002344590 -0.009671692 0.042813098 0.012632796 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1175.85206240433 -1175.85204486952 0.000017534817 -1175.85212394034 -0.000079070824 -1175.85211830542 0.000005634921 -1175.85212678203 -0.000008476612 -1175.85212684014 -0.000000058112 -1175.85212722717 -0.000000387033 -1175.85212724261 -0.000000015430 -1175.85212724372 -0.000000001111 -1175.85212724384 -0.000000000123 -1175.85212724385 -0.000000000008 -1175.85212724 11 1.170398592427e+03 -7.020122877291e+03 2.537075892705e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 270934 IEndB= 270934 NGot= 402653184 MDV= 402482123 LenX= 402482123 LenY= 402398738 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.819070 -18.772710 -18.772505 -18.741011 -14.064057 -14.034993 -14.027932 -14.002396 -13.974398 -13.969607 -10.042540 -10.035124 -10.005488 -9.968343 -9.966492 -9.965789 -9.933571 -9.930358 -9.925111 -9.925012 -9.912000 -9.908087 -9.899003 -9.897226 -1.025068 -0.983377 -0.953980 -0.943982 -0.916387 -0.880184 -0.856151 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0.237073 0.242416 0.248002 0.254877 0.261395 0.264728 0.267904 0.284058 0.288075 0.292614 0.295602 0.301718 0.304093 0.310837 0.314524 0.318611 0.320804 0.328404 0.345392 0.348375 0.356438 0.357159 0.364022 0.367577 0.376223 0.390424 0.392604 0.397595 0.404958 0.407896 0.415816 0.418191 0.421784 0.438462 0.442864 0.445911 0.458337 0.463169 0.475925 0.478726 0.483459 0.488881 0.491223 0.497145 0.503746 0.511549 0.512410 0.519619 0.542341 0.546578 0.565036 0.567572 0.575502 0.583298 0.594782 0.604405 0.611250 0.622666 0.629988 0.635262 0.640221 0.654827 0.676255 0.679607 0.693987 0.713762 0.730890 0.742979 0.757839 0.763300 0.769765 0.792633 0.798985 0.806245 0.825356 0.830889 0.842580 0.850320 0.858728 0.866728 0.880847 0.889733 0.899170 0.909619 0.914309 0.935187 0.937885 0.941359 0.949922 0.956514 0.967504 0.977571 0.990458 0.998021 1.008014 1.020444 1.025629 1.037576 1.042739 1.058872 1.068693 1.074383 1.084834 1.098588 1.133139 1.137232 1.157936 1.168359 1.173598 1.183185 1.208281 1.221398 1.238216 1.255205 1.285642 1.298084 1.329210 1.372446 1.392759 1.403208 1.418377 1.471141 1.496875 1.522478 1.544782 1.601323 1.690296 1.705071 1.733826 22.362988 22.374857 22.453427 22.482431 22.497886 22.519461 22.565818 22.570567 22.595000 22.620379 22.644362 22.663334 22.674890 22.685943 31.427710 31.464530 31.466393 31.495733 31.533585 31.541935 41.443775 41.533783 41.538251 41.562285 29.116130 29.116905 29.117715 29.117450 22.044689 22.044242 22.043942 22.049976 22.050110 22.048141 15.956603 15.957720 15.956686 15.957577 15.958039 15.957661 15.955584 15.956424 15.960209 15.956512 15.956761 15.958077 15.954847 15.957654 2.507877 2.400151 2.467372 2.852906 1.800558 2.144256 2.076255 1.835542 1.760719 2.082845 1.525128 1.552098 1.537189 1.711796 1.599943 1.593417 1.708652 1.659891 1.704857 1.612189 1.580917 1.614537 1.256534 1.549113 1.353302 1.400718 1.371089 1.259361 1.549332 1.117017 1.161820 1.460974 1.814349 1.300508 2.043464 1.439770 1.472984 1.372664 1.400422 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80.071644 105.853916 105.842156 105.844157 105.843507 1.170398592427D+03 PT22884.600S 2017-07-30T16:05:43.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O O N N N N N N 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 -0.208107 -0.396862 -0.257802 -0.216149 -0.397138 -0.391487 -0.374468 -0.518117 -0.040051 -0.521197 -0.235274 -0.469818 -0.360304 -0.367121 0.247366 -0.103789 -0.625863 -0.442960 0.415598 0.280387 0.151046 -0.551902 -0.484559 -0.264565 0.256546 0.231317 0.231615 0.205876 0.204210 0.191904 0.223061 0.319392 0.302988 0.308433 0.276276 0.224245 0.187615 0.220010 0.325459 0.218933 0.229813 0.263421 0.249437 0.264476 0.262027 0.390320 0.266162 0.279599 0.00000 -14.03499 -14.02793 -14.00240 -13.97440 -13.96961 -10.04254 -10.03512 -10.00549 -9.96834 -9.96649 -9.96579 -9.93357 -9.93036 -9.92511 -9.92501 -9.91200 -9.90809 -9.89900 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6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.13252 0.85919 0.97327 0.85818 1.29765 1.04597 1.03456 0.44621 0.32649 0.27592 1.13238 0.85935 0.95676 0.88545 1.19247 1.09972 1.14914 0.41903 0.31793 0.39063 1.13247 0.85926 0.96094 0.88848 1.06314 1.27301 1.05373 0.35891 0.44281 0.32521 1.13254 0.85914 0.97753 0.85487 1.07215 1.16748 1.13448 0.29634 0.33811 0.39936 1.15914 0.83107 0.82211 0.73799 0.95937 1.10047 1.06147 0.08360 0.36963 0.26155 1.15918 0.83106 0.82675 0.72095 1.09493 0.96695 1.04420 0.34487 0.12558 0.25159 1.15921 0.83102 0.83665 0.74326 1.06420 0.99141 1.05133 0.34337 0.12096 0.28666 1.15929 0.83123 0.83106 0.76344 0.92240 1.20957 0.94689 0.18155 0.56007 0.16664 1.15987 0.83031 0.89373 0.75444 0.92502 0.94509 1.02252 0.20843 0.05913 0.28652 1.15925 0.83129 0.82720 0.76723 1.06509 0.99028 1.03596 0.37984 0.24855 0.30051 1.17434 0.81398 0.72750 0.64203 0.90428 0.74357 0.95025 0.09775 -0.01896 0.18676 1.17426 0.81418 0.72128 0.64845 0.84054 0.92051 0.91031 0.04871 0.22239 0.17661 1.17429 0.81423 0.72159 0.62113 0.85970 0.89672 0.89991 0.05137 0.15618 0.16349 1.17431 0.81421 0.72582 0.60762 0.85258 0.90728 0.89553 0.03804 0.17853 0.16001 1.17454 0.81403 0.78787 0.24817 0.87416 0.79287 0.81287 0.08468 0.10933 0.07030 1.17432 0.81407 0.73452 0.58432 0.81230 0.83871 0.96094 -0.00484 0.01865 0.17398 1.17423 0.81416 0.71917 0.69744 0.89169 0.87924 0.91528 0.19533 0.13138 0.19589 1.17436 0.81430 0.73038 0.61765 0.81055 0.89208 0.91155 0.06022 0.18492 0.19652 1.17434 0.81417 0.75454 0.30279 0.85327 0.83070 0.89348 0.06481 -0.12887 0.01343 1.17456 0.81415 0.79520 0.22306 0.77462 0.91109 0.78946 0.09754 0.02876 0.07734 1.17471 0.81383 0.81368 0.24237 0.78018 0.88880 0.74557 0.09704 0.12778 0.14240 1.17428 0.81427 0.72834 0.65990 0.86392 0.85443 0.93273 0.12721 0.13122 0.19296 1.17435 0.81419 0.75458 0.54570 0.88468 0.85220 0.87185 0.24143 0.13903 0.19277 1.17439 0.81428 0.77665 0.42289 0.85190 0.91571 0.80942 0.18189 0.12894 0.16119 0.50975 0.21268 0.50971 0.24782 0.51030 0.26120 0.51311 0.28895 0.51449 0.30281 0.51333 0.30138 0.51124 0.26248 0.50336 0.19276 0.47520 0.16937 0.49236 0.19080 0.50720 0.22390 0.50995 0.26010 0.51455 0.31145 0.51628 0.27610 0.47760 0.16830 0.50782 0.26468 0.51112 0.25522 0.50310 0.22109 0.50268 0.23601 0.51556 0.22351 0.51123 0.23189 0.47200 0.14519 0.50017 0.20743 0.49211 0.19941 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 O O N N N N N N 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 -0.249963 -0.402873 -0.357953 -0.232001 -0.386402 -0.366056 -0.428075 -0.572140 -0.085052 -0.605198 -0.221510 -0.477242 -0.358610 -0.353934 0.231167 -0.106979 -0.613813 -0.392530 0.427340 0.314221 0.173650 -0.479266 -0.470779 -0.237258 0.277568 0.242478 0.228503 0.197942 0.182691 0.185293 0.226281 0.303883 0.355431 0.316840 0.268900 0.229952 0.174006 0.207617 0.354095 0.227494 0.233661 0.275815 0.261302 0.260935 0.256883 0.382811 0.292396 0.308478 0.00000 -3.01886818e+00 -1.69219119e+00 -1.72159449e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.6732 -4.3011 -4.3759 9.8247 -149.3793 -137.9150 -149.5145 18.7664 -16.4019 -2.1141 -3.7764 7.6879 -3.9115 18.7664 -16.4019 -2.1141 -183.3758 -122.9253 -8.8256 -7.9792 -41.4240 -26.4123 -13.1375 14.0865 -62.4552 30.8501 -9255.6075 -3187.4834 -872.9638 957.8057 -578.6667 337.6202 21.0122 -388.8737 120.8420 -2903.4908 -1818.3032 -724.2336 202.6758 -232.5367 217.8840 0 -1175.8521272 8.024E-9 1.588E-4 -2.8076541,5.7157912,-2.908137,13.9523802,-12.1944373,-1.5717867 C01[X(C14H24N6O4)] -3.0188682 -1.6921912 -1.7215945 @ -0.000038751 0.000484582 0.000401507 0.000011038 -0.000015180 -0.000000994 -0.000012092 -0.000097566 -0.000194438 0.000265657 0.000188332 0.000020756 -0.000150124 -0.000157645 0.000134089 -0.000363070 -0.000218809 -0.000236820 0.000461993 0.000746950 0.000225638 0.000028877 0.000029930 0.000006761 -0.000001735 -0.000004171 0.000020675 0.000194536 0.000124452 0.000054373 0.000210490 -0.000172382 0.000307548 0.000038021 0.000017289 0.000043590 -0.000005205 -0.000049212 0.000027583 0.000029868 0.000006924 0.000031455 0.000143674 -0.000361825 -0.000564411 0.000237260 0.000063180 -0.000129577 -0.000086199 0.000018431 0.000089765 -0.000040130 0.000010413 0.000008707 -0.000305791 -0.000235089 -0.000125766 0.000142322 0.000005318 0.000148246 -0.000228948 -0.000186615 -0.000057320 -0.000115531 0.000064375 -0.000130583 -0.000005925 -0.000300930 0.000098841 0.000310888 0.000028827 0.000098890 -0.000186191 0.000029173 -0.000048771 0.000010983 0.000038064 -0.000007582 0.000008382 -0.000033744 -0.000062422 0.000016176 0.000039174 0.000005114 0.000038367 -0.000016089 -0.000019193 -0.000005504 -0.000006551 -0.000006961 0.000000256 0.000009360 -0.000003655 -0.000120430 -0.000021765 -0.000002482 -0.000134623 0.000408581 -0.000057414 0.000053177 0.000073457 0.000070279 0.000053919 -0.000062363 0.000057609 -0.000025256 -0.000066552 -0.000004297 0.000016111 -0.000015156 -0.000007798 -0.000006169 -0.000007056 0.000002385 -0.000214997 -0.000241406 -0.000314827 0.000112938 -0.000050696 -0.000034000 0.000002688 -0.000006311 0.000029964 0.000010833 -0.000019822 0.000022631 -0.000009370 -0.000022188 -0.000036528 -0.000063754 -0.000029847 -0.000018837 -0.000012688 0.000033633 0.000104121 -0.000004673 0.000006385 0.000030426 -0.000108856 0.000065390 -0.000134942 -0.000152441 -0.000093251 0.000158665 316.1875999999998 AuxInfo=1/0/N:13,14,12,18,17,22,23,24,19,11,16,20,15,21,8,10,9,7,6,5,3,1,2,4/CRV:7.3,8.3,9.3,12.3,13.3,14.3,17.2,21.1,22.1,24.1/rA:48O1OO1O1NNNNN2NCCCCC3CCCC3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s6;s11;s12;s13;s1s5s11;s5;s16;s8s14;s7s17;s3s6;s2s4s16;s10s20;s9s19;s7s9;s11;s12;s12;s13;s13;s14;s14;s16;s5;s6;s17;s17;s18;s18;s7;s22;s22;s8;s8;s23;s24;s2;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000149469 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C14H24N6O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 316.1875999999998 0 1 AuxInfo=1/0/N:13,14,12,18,17,22,23,24,19,11,16,20,15,21,8,10,9,7,6,5,3,1,2,4/CRV:7.3,8.3,9.3,12.3,13.3,14.3,17.2,21.1,22.1,24.1/rA:48O1OO1O1NNNNN2NCCCCC3CCCC3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s6;s11;s12;s13;s1s5s11;s5;s16;s8s14;s7s17;s3s6;s2s4s16;s10s20;s9s19;s7s9;s11;s12;s12;s13;s13;s14;s14;s16;s5;s6;s17;s17;s18;s18;s7;s22;s22;s8;s8;s23;s24;s2;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29559.inp" -scrdir="/scratch/" chk=000149469-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000149469 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 16 16 14 14 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 0 0 2 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000804 0.000166 0.081702 0.024845 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.263047e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2136.7962421154 288 672 288 91 91 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 0 316.1875999999998 AuxInfo=1/0/N:13,14,12,18,17,22,23,24,19,11,16,20,15,21,8,10,9,7,6,5,3,1,2,4/CRV:7.3,8.3,9.3,12.3,13.3,14.3,17.2,21.1,22.1,24.1/rA:48O1OO1O1NNNNN2NCCCCC3CCCC3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s6;s11;s12;s13;s1s5s11;s5;s16;s8s14;s7s17;s3s6;s2s4s16;s10s20;s9s19;s7s9;s11;s12;s12;s13;s13;s14;s14;s16;s5;s6;s17;s17;s18;s18;s7;s22;s22;s8;s8;s23;s24;s2;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.617848 0.000000 4.572406 4.961184 0.000000 4.417782 2.320403 6.228960 0.000000 2.334246 2.690579 2.846555 3.685049 0.000000 3.411180 5.394212 2.322782 6.702080 3.047512 0.000000 5.011286 5.555114 3.201120 5.542277 3.354743 4.226726 0.000000 7.667389 9.650486 8.576504 11.516500 8.770702 6.809330 11.011350 0.000000 6.124830 7.092887 5.380348 6.416532 5.060167 5.904784 2.263628 12.524677 0.000000 6.443350 7.451320 2.713863 8.265430 5.032189 3.676549 3.347462 9.862444 4.871099 0.000000 2.488627 4.284043 2.871053 5.849750 2.455231 1.486776 4.824773 6.404803 6.555786 4.937759 0.000000 2.851173 5.142652 4.315718 6.764999 3.775430 2.489428 6.244706 5.045811 7.790099 6.147769 1.538729 0.000000 4.391284 6.317245 4.789737 8.134630 5.010684 3.068409 7.204964 3.868837 8.868915 6.399698 2.584968 1.544621 0.000000 5.248567 7.344489 6.329960 9.140650 6.301285 4.494473 8.623594 2.482412 10.157599 7.843924 3.951621 2.563514 1.544905 0.000000 1.266231 3.276792 3.344868 4.452467 1.377753 2.500267 4.258541 7.596715 5.766480 5.424286 1.561771 2.559267 3.957107 5.116625 0.000000 2.868431 2.457384 4.011765 2.464797 1.457195 4.398201 3.412433 10.036969 4.685432 5.913530 3.845749 5.025619 6.366993 7.565597 2.483182 0.000000 4.303748 3.521504 4.086219 3.042206 2.502078 5.077232 2.578735 11.261112 3.785958 5.533166 4.889015 6.248130 7.469418 8.788448 3.757128 1.566621 0.000000 6.732042 8.619916 7.155072 10.527354 7.571366 5.483306 9.696342 1.475538 11.303846 8.450569 5.159285 3.946905 2.574853 1.542443 6.478850 8.905043 10.040803 0.000000 4.703452 4.865872 4.029000 4.380929 3.122643 4.907544 1.405831 11.479771 2.314645 4.720725 5.137672 6.510250 7.674273 9.022825 4.167433 2.581484 1.502629 10.231068 0.000000 4.343394 5.637567 1.283454 6.850095 3.221193 1.367771 3.480133 7.873691 5.378146 2.441287 2.510288 3.757367 4.160593 5.656863 3.253313 4.478098 4.741166 6.473417 4.428534 0.000000 3.494621 1.396555 5.076788 1.249703 2.509685 5.522018 4.826467 10.429602 6.045404 7.254823 4.644152 5.628467 6.956236 8.030229 3.317537 1.538471 2.523342 9.383262 3.879864 5.688520 0.000000 5.587369 7.109044 2.451848 8.137970 4.598024 2.476417 3.823282 8.461814 5.379824 1.466017 3.884643 4.900624 5.068468 6.460442 4.626755 5.707563 5.722660 7.076205 5.053355 1.534719 7.036487 0.000000 5.455547 5.982366 5.250767 5.078810 4.307758 5.862868 2.222157 12.394196 1.404381 5.445239 6.200055 7.461402 8.674960 9.953263 5.161736 3.609281 2.638413 11.195259 1.402284 5.453927 4.829607 5.834304 0.000000 5.853340 6.832665 4.257137 6.600022 4.555294 4.956394 1.387571 11.694526 1.350324 3.526225 5.777633 7.081328 8.004961 9.367190 5.260306 4.546524 3.708768 10.408700 2.257236 4.239597 5.997038 4.126123 2.184541 0.000000 3.250257 4.004116 2.578422 5.857735 2.599652 2.088664 5.053593 6.578837 7.014501 4.999908 1.107464 2.186162 2.802350 4.232992 2.173912 4.016498 4.949037 5.269411 5.382886 2.637018 4.612777 4.102192 6.593880 6.153736 0.000000 2.742402 4.673614 4.950674 6.376966 3.903968 3.421433 6.787788 5.154609 8.326038 7.038626 2.146673 1.105080 2.181771 2.783693 2.696589 4.997375 6.369731 4.235175 6.852227 4.607372 5.304660 5.873947 7.827737 7.719868 2.539132 0.000000 2.724042 5.698508 4.862503 7.026587 4.134415 2.744336 6.332652 5.189653 7.601551 6.358935 2.172495 1.108201 2.198867 2.820400 2.805573 5.244303 6.477410 4.253945 6.575197 4.108640 5.969940 5.059913 7.350836 6.997279 3.095942 1.757832 0.000000 4.841128 6.099806 4.624955 8.110048 5.065148 3.410047 7.357054 4.169219 9.209373 6.465147 2.804075 2.181213 1.109900 2.179322 4.217647 6.449771 7.491656 2.817724 7.829892 4.250043 6.906764 5.257735 8.950646 8.281036 2.564663 2.544525 3.109014 0.000000 4.861704 6.957373 4.568322 8.673395 5.286890 2.759575 6.979990 4.158352 8.597773 5.744915 2.856751 2.194716 1.110299 2.179653 4.324654 6.686161 7.628764 2.786784 7.631796 3.735669 7.472879 4.351647 8.578002 7.648843 3.151401 3.105541 2.568844 1.774717 0.000000 5.176288 7.742585 6.724495 9.336594 6.526360 4.646221 8.699346 2.722293 10.026021 8.025240 4.238256 2.779985 2.180977 1.111175 5.243862 7.716347 8.960355 2.177263 9.079659 5.905908 8.274076 6.594949 9.881019 9.317019 4.767256 3.083100 2.578601 3.095970 2.548335 0.000000 5.224112 7.036343 6.782940 8.877517 6.397235 5.086081 9.042021 2.686951 10.598794 8.566495 4.242808 2.818875 2.190978 1.106640 5.211098 7.568015 8.893264 2.161970 9.293049 6.262676 7.825161 7.235145 10.255490 9.879137 4.430982 2.584571 3.172950 2.531615 3.101455 1.776836 0.000000 2.539837 3.173850 4.682941 2.714283 2.089995 4.621252 3.688040 10.104282 4.483740 6.314738 4.122680 5.109395 6.559452 7.640683 2.614602 1.106140 2.187397 9.055354 2.766286 4.891074 2.119158 6.010456 3.416178 4.567963 4.552288 5.083187 5.097266 6.815717 6.866842 7.635312 7.650789 0.000000 3.228398 3.098429 1.969947 4.301264 1.031614 2.865155 3.119262 8.836260 5.143789 4.363385 2.522703 4.010441 4.998744 6.415483 2.067897 2.167805 2.674222 7.541804 3.202866 2.662388 3.120747 4.059053 4.527115 4.417594 2.337467 4.270552 4.528734 4.895125 5.164938 6.757479 6.592524 2.982579 0.000000 3.700080 6.208840 3.230291 7.392866 3.830857 1.023198 4.729769 6.506844 6.115853 3.978548 2.156655 2.610249 3.067749 4.298418 3.082938 5.082417 5.786187 5.257590 5.449431 2.073531 6.258986 2.617970 6.224042 5.219478 2.951634 3.657030 2.495748 3.684649 2.552860 4.235071 5.024702 5.115118 3.794887 0.000000 4.938562 3.803697 5.178685 2.624780 3.413939 6.128167 3.424712 12.159014 4.119807 6.546544 5.852282 7.136018 8.421845 9.684040 4.593880 2.161770 1.103251 10.983256 2.127211 5.840435 2.597738 6.794515 2.787475 4.353904 5.920378 7.154006 7.324756 8.449131 8.640065 9.830847 9.716677 2.533736 3.699769 6.804548 0.000000 4.868131 3.474697 3.739056 3.440341 2.724784 5.176669 2.818990 11.324108 4.411225 5.345857 4.987385 6.428343 7.502778 8.890873 4.097020 2.188855 1.108916 10.046005 2.166695 4.649602 2.823527 5.660745 3.428247 4.090147 4.807014 6.554303 6.825036 7.368204 7.656211 9.189972 8.994361 3.093648 2.510649 6.007815 1.776745 0.000000 7.008455 9.058233 6.957798 10.905342 7.709440 5.268244 9.477546 2.185533 11.040579 7.915576 5.256113 4.207982 2.772370 2.175844 6.665590 9.088640 10.109313 1.119935 10.147241 6.158165 9.728239 6.532387 11.068645 10.084989 5.418753 4.747604 4.423565 3.109308 2.517683 2.545745 3.083180 9.234520 7.603775 4.928788 11.101359 10.110068 0.000000 7.051027 8.481050 7.074492 10.528598 7.631415 5.706546 9.838613 2.099825 11.600820 8.529921 5.294509 4.251973 2.817378 2.170990 6.662217 8.987786 10.083501 1.107575 10.375756 6.559179 9.367566 7.241126 11.437369 10.651257 5.170133 4.443788 4.801201 2.605751 3.129037 3.087679 2.494033 9.264691 7.499436 5.662814 11.029702 9.972915 1.785757 0.000000 4.968493 5.394018 2.252744 5.792267 3.126281 3.628614 1.025073 10.401090 3.237527 2.630742 4.293688 5.768607 6.578866 8.055449 4.013329 3.559560 2.923041 9.037021 2.188751 2.678363 4.914078 3.106415 3.224283 2.141290 4.376892 6.361761 5.993419 6.633297 6.321158 8.229975 8.503224 4.035930 2.611033 4.249958 3.916548 2.849998 8.798281 9.105945 0.000000 6.207328 7.747069 3.044539 8.985999 5.362690 2.846305 4.917156 7.913346 6.488290 2.186080 4.210008 4.994684 4.814559 6.133128 5.242764 6.589962 6.706127 6.519966 6.133214 2.146365 7.833396 1.119222 6.950093 5.227880 4.327338 6.014553 5.221122 4.946624 3.955995 6.331475 6.992073 6.926695 4.782280 2.868111 7.794885 6.569593 5.867821 6.645382 4.140989 0.000000 5.478263 7.487492 3.260907 8.328255 4.851182 2.651151 3.922537 8.512011 5.073525 2.114281 4.118610 4.972304 5.254538 6.522994 4.717181 5.863662 5.939274 7.211918 5.102060 2.172196 7.280073 1.106989 5.663041 3.941727 4.599135 5.985182 4.884378 5.658718 4.496612 6.468805 7.339521 5.963056 4.524499 2.414690 6.964524 6.075754 6.632061 7.538144 3.456494 1.787822 0.000000 8.631314 10.469441 9.252772 12.403652 9.625707 7.593470 11.811732 1.023965 13.377886 10.469675 7.243726 5.951184 4.670986 3.402288 8.497860 10.922821 12.112314 2.120493 12.332462 8.575171 11.301292 9.094767 13.276465 12.497742 7.330254 6.072506 6.155177 4.825785 4.874877 3.716020 3.591868 11.037949 9.625270 7.309199 13.029022 12.119358 2.609233 2.396115 11.155158 8.454617 9.195293 0.000000 7.685070 9.990399 8.915850 11.721002 8.987505 6.971132 11.138110 1.024960 12.499568 10.064343 6.636898 5.212572 4.199776 2.750814 7.741738 10.208364 11.453918 2.111908 11.592300 8.108796 10.665280 8.624823 12.412920 11.730375 6.969309 5.364910 5.136306 4.724533 4.408247 2.558153 3.035376 10.166913 9.134654 6.537530 12.335116 11.609730 2.559293 2.991587 10.597248 8.120370 8.542713 1.699383 0.000000 5.834970 6.227741 6.215890 4.928906 4.909857 6.730469 3.287515 13.077339 2.176311 6.532515 6.925763 8.111044 9.413889 10.625897 5.729956 3.949316 3.058338 11.933747 2.241078 6.434962 4.943083 6.880831 1.088612 3.218668 7.346461 8.374591 7.950855 9.714189 9.393017 10.513465 10.855525 3.591789 5.269629 7.070021 2.813682 3.949216 11.866451 12.198298 4.268013 7.993732 6.666180 13.989225 13.064734 0.000000 6.477663 7.655177 4.400848 7.605912 5.242106 5.042745 2.169869 11.683022 2.177604 2.970068 6.088564 7.339880 8.096066 9.456545 5.823479 5.448871 4.686993 10.379601 3.292040 4.216163 6.925669 3.711240 3.245153 1.086277 6.464195 8.095255 7.239236 8.388368 7.598617 9.393174 10.072739 5.495364 4.990085 5.194234 5.396657 4.949161 9.944595 10.638308 2.546213 4.743627 3.467088 12.440383 11.708264 4.242072 0.000000 4.386005 0.996282 5.899418 2.388839 3.683302 6.342903 6.464483 10.150453 7.923674 8.414343 5.164657 5.884915 7.019078 7.937400 4.190603 3.313112 4.271686 9.196857 5.687368 6.608212 1.958163 8.088532 6.743350 7.735700 4.838934 5.283100 6.453640 6.749203 7.739754 8.364979 7.512772 3.932605 4.074152 7.147394 4.355911 4.192856 9.719242 9.009812 6.331733 8.702204 8.480488 10.951030 10.515724 6.881723 8.588552 0.000000 7.335596 8.456444 3.729549 9.186713 6.011906 4.522596 4.018175 10.444614 5.186907 1.022575 5.861567 6.987947 7.152619 8.541212 6.370062 6.837744 6.372412 9.054123 5.422827 3.375087 8.211738 2.111769 5.968360 3.881109 5.966245 7.926650 7.126608 7.259291 6.398951 8.670916 9.331165 7.179582 5.372783 4.668321 7.340624 6.211383 8.422231 9.168111 3.451345 2.563951 2.474827 11.012509 10.610173 7.046726 3.078780 9.420004 0.000000 6.656293 7.167795 2.403508 8.095799 4.978538 3.951792 3.500967 10.047691 5.291923 1.025261 5.024391 6.322214 6.530041 8.027802 5.529689 5.861826 5.405431 8.597866 4.797144 2.595763 7.076076 2.092328 5.691314 3.953546 4.862898 7.131883 6.695760 6.422400 5.964480 8.339678 8.681626 6.428712 4.156506 4.460519 6.415420 5.017189 8.125724 8.546661 2.624797 2.607573 2.986287 10.619567 10.346235 6.769964 3.559621 8.091502 1.715369 0.000000 C14H24N6O4 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 0 316.1875999999998 AuxInfo=1/0/N:13,14,12,18,17,22,23,24,19,11,16,20,15,21,8,10,9,7,6,5,3,1,2,4/CRV:7.3,8.3,9.3,12.3,13.3,14.3,17.2,21.1,22.1,24.1/rA:48O1OO1O1NNNNN2NCCCCC3CCCC3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s6;s11;s12;s13;s1s5s11;s5;s16;s8s14;s7s17;s3s6;s2s4s16;s10s20;s9s19;s7s9;s11;s12;s12;s13;s13;s14;s14;s16;s5;s6;s17;s17;s18;s18;s7;s22;s22;s8;s8;s23;s24;s2;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2949684 0.1223878 0.0948677 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 94104 LenC2= 15256 LenP2D= 46453. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 1.91D-03 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 269 269 270 270 270 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1175.29498294946 -1175.44264389680 -0.147660947334 -1175.55581403388 -0.113170137078 -1174.64342989823 0.912384135645 -1175.78435221679 -1.140922318561 -1175.84213719813 -0.057784981342 -1175.85105716347 -0.008919965334 -1175.85197193172 -0.000914768247 -1175.85202849762 -0.000056565907 -1175.85204154157 -0.000013043946 -1175.85212175035 -0.000080208783 -1175.85212404130 -0.000002290950 -1175.85212244843 0.000001592869 -1175.85212431945 -0.000001871017 -1175.85212433972 -0.000000020269 -1175.85212434031 -0.000000000593 -1175.85212434045 -0.000000000135 -1175.85212434049 -0.000000000045 -1175.85212434 18 1.170398498594e+03 -7.020122757806e+03 2.537075892756e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 271414 IEndB= 271414 NGot= 402653184 MDV= 402481643 LenX= 402481643 LenY= 402398258 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 402652412 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 147 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.79D-14 1.00D-09 XBig12= 2.65D+02 6.99D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.79D-14 1.00D-09 XBig12= 1.34D+02 3.86D+00. 144 vectors produced by pass 2 Test12= 1.79D-14 1.00D-09 XBig12= 2.87D-01 4.77D-02. 144 vectors produced by pass 3 Test12= 1.79D-14 1.00D-09 XBig12= 2.01D-04 1.12D-03. 89 vectors produced by pass 4 Test12= 1.79D-14 1.00D-09 XBig12= 2.50D-08 1.47D-05. 7 vectors produced by pass 5 Test12= 1.79D-14 1.00D-09 XBig12= 1.99D-12 2.53D-07. 3 vectors produced by pass 6 Test12= 1.79D-14 1.00D-09 XBig12= 9.29D-16 1.89D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 675 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 232.875 -0.796 217.951 5.545 -1.634 159.612 339.614 7.430 356.068 7.328 4.828 331.279 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7628S 2017-07-30T16:37:59.000+02:00 -18.81907 -18.77271 -18.77251 -18.74101 -14.06408 -14.03498 -14.02792 -14.00240 -13.97440 -13.96961 -10.04255 -10.03513 -10.00548 -9.96835 -9.96649 -9.96580 -9.93357 -9.93034 -9.92511 -9.92502 -9.91200 -9.90808 -9.89899 -9.89722 -1.02507 -0.98338 -0.95398 -0.94398 -0.91638 -0.88019 -0.85615 -0.82974 -0.80048 -0.78109 -0.74673 -0.73042 -0.69992 -0.67216 -0.65821 -0.62343 -0.61261 -0.57776 -0.56270 -0.55514 -0.54385 -0.53809 -0.53225 -0.52036 -0.49867 -0.49809 -0.47161 -0.46462 -0.45871 -0.44807 -0.44430 -0.43407 -0.42413 -0.42010 -0.41509 -0.41091 -0.40705 -0.40125 -0.39372 -0.38283 -0.37314 -0.36963 -0.36680 -0.36307 -0.35937 -0.35226 -0.35040 -0.34596 -0.34064 -0.33802 -0.33273 -0.32762 -0.31602 -0.30732 -0.30062 -0.29175 -0.28127 -0.26387 -0.25303 -0.24715 -0.23250 -0.21804 -0.21016 -0.20619 -0.19643 -0.18903 -0.17673 -0.06238 -0.05885 -0.03572 -0.00414 0.02588 0.02785 0.03513 0.03733 0.05808 0.06996 0.07979 0.08901 0.09403 0.09795 0.10346 0.10724 0.10914 0.11531 0.11836 0.12155 0.12638 0.12873 0.13313 0.13606 0.14067 0.14119 0.14596 0.14802 0.15662 0.16238 0.16381 0.17326 0.17390 0.17850 0.18012 0.18435 0.18633 0.19912 0.20075 0.20785 0.21428 0.21735 0.22410 0.23435 0.23706 0.24240 0.24800 0.25488 0.26140 0.26474 0.26790 0.28408 0.28806 0.29262 0.29560 0.30174 0.30410 0.31084 0.31454 0.31860 0.32082 0.32842 0.34539 0.34838 0.35645 0.35718 0.36403 0.36757 0.37623 0.39042 0.39260 0.39758 0.40495 0.40791 0.41582 0.41821 0.42176 0.43844 0.44284 0.44593 0.45834 0.46317 0.47591 0.47873 0.48345 0.48886 0.49120 0.49714 0.50374 0.51155 0.51241 0.51962 0.54233 0.54658 0.56503 0.56759 0.57551 0.58330 0.59477 0.60442 0.61123 0.62267 0.62998 0.63527 0.64022 0.65484 0.67627 0.67959 0.69399 0.71376 0.73088 0.74298 0.75783 0.76332 0.76978 0.79260 0.79899 0.80626 0.82537 0.83089 0.84257 0.85032 0.85873 0.86673 0.88086 0.88973 0.89916 0.90960 0.91431 0.93519 0.93789 0.94136 0.94993 0.95651 0.96750 0.97758 0.99046 0.99801 1.00800 1.02044 1.02561 1.03756 1.04271 1.05887 1.06868 1.07438 1.08486 1.09857 1.13313 1.13723 1.15793 1.16835 1.17359 1.18317 1.20827 1.22138 1.23823 1.25520 1.28565 1.29807 1.32921 1.37245 1.39276 1.40323 1.41839 1.47112 1.49691 1.52248 1.54478 1.60133 1.69030 1.70507 1.73381 22.36299 22.37485 22.45343 22.48244 22.49789 22.51946 22.56582 22.57057 22.59499 22.62038 22.64436 22.66334 22.67489 22.68595 31.42771 31.46453 31.46638 31.49573 31.53359 31.54194 41.44378 41.53378 41.53825 41.56229 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 O O N N N N N N 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 -0.249888 -0.402884 -0.357967 -0.231985 -0.386071 -0.366113 -0.428242 -0.572161 -0.085065 -0.605148 -0.221492 -0.477345 -0.358578 -0.353945 0.231086 -0.107711 -0.613650 -0.392390 0.427608 0.314251 0.173756 -0.479313 -0.470827 -0.237248 0.277605 0.242473 0.228505 0.197934 0.182679 0.185277 0.226266 0.304096 0.355403 0.316862 0.268894 0.229943 0.173958 0.207577 0.354091 0.227508 0.233670 0.275816 0.261301 0.260901 0.256872 0.382814 0.292398 0.308480 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 O O O O N N N N N N C C C C C C C C C C C C C C -0.249888 -0.020070 -0.357967 -0.231985 -0.030668 -0.049252 -0.074150 -0.035044 -0.085065 -0.004270 0.056113 -0.006368 0.022035 0.057599 0.231086 0.196385 -0.114813 -0.010855 0.427608 0.314251 0.173756 -0.018135 -0.209927 0.019624 0.00000 -2.93483855e+00 -1.89574738e+00 -1.65359419e+00 2.32875151e+02 -7.95842691e-01 2.17951162e+02 5.54509757e+00 -1.63393606e+00 1.59611584e+02 -24.3464 -6.3977 -5.8807 -0.0004 0.0002 0.0006 1.8106 20.6191 25.6057 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 -24.3063 20.4753 25.5944 30.0841 34.7672 37.6766 52.8147 59.5992 74.1951 83.8995 97.2570 106.3858 112.5265 123.6841 124.8773 136.7882 162.0901 170.7810 192.0967 210.6689 243.9047 244.7099 260.0180 270.1484 289.6530 317.8613 330.3659 354.1649 362.5096 404.9780 435.2324 443.6004 487.3059 543.6152 560.8550 565.2423 581.5012 586.6967 607.4852 622.7668 639.4348 657.1840 668.0897 682.7993 687.4694 724.2716 733.6672 745.7571 769.0565 786.0568 795.4046 810.3692 829.7204 858.2495 871.7146 877.5346 895.7559 898.2421 922.8210 954.6034 976.7122 985.8101 993.7324 1023.8440 1032.8197 1057.6313 1074.3194 1089.5834 1092.2261 1096.3476 1103.0200 1107.6067 1109.8854 1117.1228 1145.0402 1158.7215 1183.3758 1209.7671 1218.7028 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