Gaussian 09 GINC-KIMIK2080 CBGUSER 000267593 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 332.18369999999976 0 1 AuxInfo=1/0/N:15,25,23,24,21,22,16,19,12,20,14,11,17,13,18,10,7,8,9,4,1,5,2,6,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,13.3,14.3,15.3,22.1,23.1,24.1/rA:47OO1OOO1O1NNNNCCC3CCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s8;s1s11;s2s7s11;s7;s12;s4s14;s5s9s14;s3s6s8;s3;s19;s20;s20;s21;s22;s23s24;s11;s12;s14;s7;s8;s15;s15;s15;s16;s16;s1;s19;s19;s9;s4;s21;s22;s10;s10;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28152.inp" -scrdir="/scratch/" chk=000267593.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000267593 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 16 16 16 16 16 16 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 14 14 14 15 15 15 16 16 19 19 19 20 20 21 21 22 22 23 23 24 24 25 12 36 13 18 19 16 40 17 18 13 14 29 11 18 30 10 17 39 43 44 12 13 26 15 27 16 17 28 31 32 33 34 35 20 37 38 21 22 23 41 24 42 25 45 25 46 47 1.4326 0.9989 1.2207 1.3747 1.4704 1.4307 0.9966 1.2185 1.2276 1.3873 1.4753 1.0314 1.4754 1.3808 1.0293 1.4195 1.3968 1.0389 1.0305 1.0315 1.5643 1.5506 1.1234 1.5179 1.1158 1.5456 1.5427 1.1348 1.1016 1.0951 1.0983 1.1051 1.1082 1.5 1.1061 1.1076 1.402 1.4032 1.398 1.0891 1.3967 1.0937 1.3985 1.089 1.3992 1.0892 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 18 16 13 13 14 11 11 18 10 10 17 9 9 43 8 8 8 12 12 13 1 1 1 11 11 15 2 2 7 7 7 7 16 16 17 12 12 12 31 31 32 4 4 4 14 14 34 5 5 9 3 3 6 3 3 3 20 20 37 19 19 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 3 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 36 19 40 14 29 29 18 30 30 17 39 39 43 44 44 12 13 26 13 26 26 11 15 27 15 27 27 7 11 11 16 17 28 17 28 28 31 32 33 32 33 33 14 34 35 34 35 35 9 14 14 6 8 8 20 37 38 37 38 38 21 22 22 23 41 41 24 42 42 25 45 45 25 46 46 24 47 47 109.3927 116.5798 110.7036 121.0166 120.6134 115.9611 121.2918 116.6396 121.5846 121.5874 112.6468 122.0453 108.6223 110.5318 105.3826 109.3249 108.6117 109.9715 108.8715 109.4182 110.6163 108.431 105.7762 109.0243 112.6981 108.8638 111.9047 123.2193 122.4955 114.2824 110.7244 108.6281 109.0442 112.5101 108.9691 106.8427 110.0006 112.1876 112.4191 107.9495 106.0049 107.9945 111.4732 109.8433 103.3902 110.9692 111.3995 109.508 121.3624 122.3674 116.2261 123.9937 109.2679 126.7187 109.6397 109.0366 100.0878 113.0169 113.8799 110.3435 120.2405 119.8262 119.9333 119.8909 120.276 119.8327 119.9459 119.755 120.2957 120.1257 119.8701 120.0041 120.0904 119.8805 120.029 120.0108 119.9982 119.991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 36 36 36 19 19 18 18 18 40 40 40 14 14 29 29 13 13 13 29 29 29 18 18 18 30 30 30 11 11 30 30 17 17 39 39 10 10 39 39 8 8 8 13 13 13 26 26 26 8 8 12 12 26 26 1 1 1 11 11 11 27 27 27 7 7 7 17 17 17 28 28 28 7 7 16 16 28 28 3 3 37 37 38 38 19 19 22 22 19 19 21 21 20 20 41 41 20 20 42 42 21 21 45 45 22 22 46 46 1 1 1 3 3 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 12 12 12 18 18 19 19 19 16 16 16 13 13 13 13 14 14 14 14 14 14 11 11 11 11 11 11 18 18 18 18 10 10 10 10 17 17 17 17 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 11 15 27 6 8 20 37 38 14 34 35 2 11 2 11 16 17 28 16 17 28 12 13 26 12 13 26 3 6 3 6 43 44 43 44 5 14 5 14 1 15 27 1 15 27 1 15 27 2 7 2 7 2 7 31 32 33 31 32 33 31 32 33 4 34 35 4 34 35 4 34 35 5 9 5 9 5 9 21 22 21 22 21 22 23 41 23 41 24 42 24 42 25 45 25 45 25 46 25 46 24 47 24 47 23 47 23 47 68.4446 -170.4367 -49.9407 -9.4518 172.0691 -82.5486 41.6668 157.4472 -72.8469 50.5744 167.3724 9.0797 -171.5186 170.755 -9.8433 98.3443 -137.6345 -21.5417 -64.141 59.8802 175.973 172.6878 -68.6418 52.5359 -15.1734 103.497 -135.3253 178.5626 0.1357 6.8137 -171.6131 -74.279 40.8784 127.0576 -117.785 6.2759 -176.0813 162.9378 -19.4194 46.5398 -70.2059 165.0268 -71.9689 171.2854 46.5181 167.0303 50.2847 -74.4826 -93.2524 87.3411 25.7034 -153.7031 145.9671 -33.4394 52.7064 172.8806 -65.1702 171.0196 -68.8062 53.143 -65.8932 54.281 176.2302 57.5472 -65.2315 172.4726 -64.2213 173.0 50.7041 177.4782 54.6995 -67.5964 105.0672 -72.5497 -131.9812 50.4019 -12.4371 169.946 -94.5138 85.5724 143.6239 -36.2899 16.6711 -163.2427 -179.2983 0.9284 0.6154 -179.1578 179.3624 -1.3054 -0.5517 178.7805 -0.2463 179.8486 179.528 -0.3771 0.1181 -179.8667 -179.2104 0.8048 -0.1877 179.8958 179.7173 -0.1993 0.2519 -179.8315 -179.7633 0.1532 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 243 282 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 96732 LenC2= 15691 LenP2D= 47725. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 1.00D-03 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 243 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00101 0.00343 0.00473 0.00521 0.00631 0.00712 0.00794 0.00881 0.00983 0.01091 0.01242 0.01366 0.01458 0.01546 0.01656 0.02045 0.02078 0.02089 0.02093 0.02103 0.02105 0.02111 0.02112 0.02119 0.02155 0.02455 0.02836 0.03454 0.03795 0.04355 0.04394 0.04940 0.04975 0.05220 0.05471 0.05561 0.05614 0.05781 0.05838 0.06230 0.06443 0.06787 0.06897 0.07030 0.07242 0.07694 0.08081 0.11611 0.11917 0.13984 0.14360 0.15010 0.15330 0.15649 0.15843 0.15994 0.16000 0.16000 0.16000 0.16001 0.16009 0.16015 0.16051 0.16119 0.16520 0.17023 0.17493 0.18748 0.18830 0.20411 0.20968 0.21338 0.21920 0.22002 0.22047 0.22212 0.22916 0.23541 0.23764 0.24241 0.24909 0.25292 0.25718 0.26421 0.26932 0.27501 0.28371 0.29918 0.30495 0.30802 0.31132 0.31289 0.31978 0.32097 0.32759 0.32940 0.33019 0.33128 0.33250 0.33507 0.33923 0.34245 0.34372 0.34822 0.34910 0.34923 0.34935 0.34950 0.36423 0.37309 0.39427 0.41191 0.41561 0.41686 0.41711 0.42461 0.42515 0.42676 0.42917 0.42962 0.45299 0.45440 0.45656 0.45872 0.46139 0.46827 0.47972 0.48682 0.50147 0.51272 0.63055 0.75362 0.91620 0.95313 1.03924 RFO step: Lambda=-3.48077951D-07. 1 2 3 0.00196564 0.00000181 0.00000000 0.00000137 0.00000003 0.00000003 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 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 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 2.78051 1.89801 2.41379 2.62754 2.85522 2.77855 1.90225 2.39418 2.41381 2.58939 2.79395 1.93640 2.78534 2.57844 1.94206 2.69408 2.61942 1.95570 1.94735 1.94880 2.94723 2.93386 2.08980 2.89127 2.09717 2.94363 2.92756 2.08387 2.08352 2.08778 2.08570 2.09303 2.08381 2.85640 2.08436 2.08040 2.68033 2.68106 2.66854 2.07290 2.66907 2.07072 2.67352 2.07024 2.67326 2.07027 2.07070 1.84512 2.03278 1.92321 2.15232 2.04307 2.03303 2.15281 2.01444 2.09555 2.13029 2.05498 2.08208 1.92290 1.91768 1.91544 1.88156 1.90425 1.91005 1.91819 1.92528 1.92388 1.88939 1.87550 1.92365 1.97918 1.87487 1.92117 2.16694 2.11814 1.99724 1.89526 1.91700 1.87991 1.99136 1.91010 1.86716 1.90616 1.93640 1.94266 1.89547 1.88678 1.89512 1.95001 1.93317 1.85378 1.90072 1.92464 1.90080 2.15352 2.13892 1.99068 2.16703 1.93631 2.17977 1.94486 1.88454 1.78371 1.95477 1.95857 1.92906 2.09951 2.10250 2.08118 2.10280 2.08677 2.09361 2.10004 2.08166 2.10143 2.09386 2.09424 2.09507 2.09629 2.09237 2.09452 2.09220 2.09494 2.09604 1.03053 -3.10893 -1.01539 -0.09653 3.05790 -1.54750 0.60621 2.64075 -1.34409 0.77830 2.83969 0.22947 -2.86793 3.00869 -0.08871 1.57021 -2.52438 -0.49674 -1.21093 0.97767 3.00531 3.00559 -1.19508 0.91126 -0.35203 1.73048 -2.44636 3.07690 -0.05174 0.16092 -2.96772 -1.28180 0.83066 2.05156 -2.11917 0.05148 -3.10143 2.99843 -0.15448 0.87036 -1.20902 2.94739 -1.20327 3.00053 0.87376 2.95504 0.87567 -1.25111 -1.40646 1.69231 0.65317 -2.53124 2.77887 -0.40554 0.98925 3.07806 -1.09267 3.07658 -1.11780 0.99466 -1.10588 0.98294 3.09539 0.98939 -1.15163 3.04679 -1.15495 2.98721 0.90245 3.03715 0.89613 -1.18863 1.71315 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0.00000 0.00004 -0.00003 -0.00002 0.00021 -0.00019 -0.00002 -0.00011 0.00023 -0.00003 0.00005 -0.00011 -0.00007 0.00007 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00006 -0.00004 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00068 -0.00072 -0.00077 -0.00103 -0.00139 0.00204 0.00191 0.00185 0.00180 0.00196 0.00187 -0.00042 -0.00008 0.00045 0.00080 0.00025 0.00046 0.00021 -0.00065 -0.00044 -0.00069 0.00027 0.00000 0.00000 0.00052 0.00025 0.00025 -0.00012 -0.00049 -0.00034 -0.00070 0.00370 0.00389 0.00442 0.00461 -0.00087 -0.00008 -0.00159 -0.00079 -0.00007 -0.00001 -0.00012 0.00024 0.00030 0.00020 0.00008 0.00014 0.00004 -0.00052 -0.00085 -0.00087 -0.00120 -0.00056 -0.00089 -0.00101 -0.00105 -0.00098 -0.00117 -0.00121 -0.00114 -0.00095 -0.00099 -0.00092 0.00030 0.00017 0.00026 -0.00010 -0.00023 -0.00014 0.00050 0.00038 0.00046 0.00166 0.00087 0.00200 0.00121 0.00157 0.00078 -0.00036 -0.00035 -0.00018 -0.00017 -0.00005 -0.00004 0.00007 0.00010 0.00007 0.00009 -0.00003 0.00005 -0.00002 0.00006 -0.00004 -0.00005 -0.00006 -0.00007 -0.00005 -0.00003 -0.00013 -0.00011 -0.00004 -0.00005 -0.00003 -0.00004 0.00008 0.00010 0.00006 0.00007 0.00013 0.00002 -0.00007 -0.00016 0.00005 0.00016 0.00015 -0.00011 0.00026 0.00008 -0.00025 -0.00007 0.00029 -0.00006 -0.00002 0.00004 0.00015 -0.00006 0.00001 0.00004 -0.00036 0.00016 -0.00006 0.00004 -0.00002 0.00027 0.00022 -0.00008 0.00003 0.00003 0.00001 -0.00001 0.00002 -0.00004 0.00001 -0.00001 0.00009 0.00004 0.00006 0.00001 0.00007 0.00003 0.00007 0.00002 0.00006 0.00002 0.00002 -0.00003 0.00002 0.00034 0.00009 0.00016 0.00004 -0.00010 -0.00011 0.00024 0.00000 0.00004 -0.00013 -0.00001 0.00032 -0.00001 -0.00017 -0.00014 0.00008 -0.00004 0.00026 0.00001 -0.00014 0.00002 -0.00004 0.00003 0.00016 -0.00003 0.00009 0.00003 -0.00014 0.00018 0.00023 0.00011 -0.00001 -0.00013 -0.00038 -0.00004 0.00010 0.00007 -0.00006 -0.00004 -0.00004 0.00021 -0.00002 -0.00008 0.00003 -0.00011 -0.00004 0.00000 0.00002 -0.00001 -0.00002 0.00021 -0.00018 -0.00002 -0.00012 0.00021 -0.00003 0.00007 -0.00010 -0.00006 0.00006 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00005 -0.00004 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00068 -0.00072 -0.00076 -0.00087 -0.00152 0.00199 0.00186 0.00180 0.00164 0.00181 0.00171 -0.00049 -0.00013 0.00044 0.00080 0.00016 0.00042 0.00015 -0.00079 -0.00053 -0.00080 0.00035 0.00012 0.00009 0.00057 0.00034 0.00031 0.00009 -0.00057 -0.00009 -0.00075 0.00368 0.00388 0.00423 0.00442 -0.00103 0.00007 -0.00156 -0.00046 -0.00013 -0.00008 -0.00016 0.00016 0.00022 0.00013 0.00001 0.00007 -0.00002 -0.00021 -0.00055 -0.00052 -0.00086 -0.00021 -0.00056 -0.00093 -0.00097 -0.00090 -0.00107 -0.00111 -0.00105 -0.00088 -0.00092 -0.00085 0.00019 0.00005 0.00015 -0.00023 -0.00037 -0.00027 0.00036 0.00022 0.00032 0.00176 0.00068 0.00217 0.00108 0.00172 0.00064 -0.00013 -0.00013 0.00006 0.00006 0.00015 0.00015 0.00006 0.00009 0.00006 0.00009 -0.00003 0.00004 -0.00003 0.00004 -0.00003 -0.00004 -0.00006 -0.00007 -0.00004 -0.00003 -0.00011 -0.00009 -0.00004 -0.00005 -0.00003 -0.00004 0.00007 0.00009 0.00006 0.00007 2.78065 1.89803 2.41372 2.62738 2.85527 2.77871 1.90240 2.39406 2.41407 2.58946 2.79370 1.93634 2.78563 2.57838 1.94204 2.69412 2.61957 1.95564 1.94736 1.94883 2.94687 2.93402 2.08974 2.89130 2.09715 2.94390 2.92778 2.08379 2.08355 2.08781 2.08571 2.09302 2.08382 2.85635 2.08438 2.08040 2.68042 2.68110 2.66860 2.07291 2.66914 2.07075 2.67359 2.07027 2.67332 2.07029 2.07072 1.84510 2.03280 1.92355 2.15241 2.04323 2.03306 2.15271 2.01433 2.09579 2.13030 2.05502 2.08194 1.92289 1.91800 1.91543 1.88140 1.90411 1.91012 1.91815 1.92554 1.92388 1.88925 1.87552 1.92361 1.97921 1.87503 1.92114 2.16703 2.11817 1.99711 1.89544 1.91723 1.88003 1.99135 1.90997 1.86678 1.90613 1.93651 1.94273 1.89541 1.88674 1.89508 1.95022 1.93315 1.85370 1.90075 1.92452 1.90076 2.15353 2.13895 1.99067 2.16701 1.93652 2.17959 1.94484 1.88442 1.78392 1.95474 1.95864 1.92896 2.09945 2.10256 2.08118 2.10281 2.08677 2.09360 2.10003 2.08171 2.10139 2.09384 2.09426 2.09507 2.09631 2.09236 2.09451 2.09220 2.09495 2.09603 1.02985 -3.10965 -1.01615 -0.09740 3.05638 -1.54551 0.60807 2.64255 -1.34245 0.78012 2.84140 0.22898 -2.86807 3.00914 -0.08791 1.57036 -2.52395 -0.49659 -1.21173 0.97714 3.00451 3.00594 -1.19495 0.91135 -0.35146 1.73082 -2.44606 3.07699 -0.05231 0.16083 -2.96847 -1.27811 0.83454 2.05578 -2.11475 0.05045 -3.10136 2.99688 -0.15494 0.87023 -1.20910 2.94723 -1.20311 3.00075 0.87389 2.95505 0.87573 -1.25113 -1.40667 1.69176 0.65265 -2.53211 2.77866 -0.40610 0.98832 3.07709 -1.09358 3.07550 -1.11891 0.99361 -1.10675 0.98202 3.09454 0.98958 -1.15158 3.04694 -1.15518 2.98684 0.90218 3.03751 0.89635 -1.18831 1.71491 -1.41656 -2.43541 0.71631 -0.32078 2.83093 -1.50555 1.63770 2.66463 -0.47530 0.48311 -2.65682 3.13895 0.00018 -0.00428 3.14013 -3.14129 -0.01061 0.00195 3.13263 0.00419 3.14046 -3.14024 -0.00397 0.00048 -3.13784 -3.13008 0.01479 -0.00172 3.13660 -3.13799 0.00033 -0.00060 -3.13892 3.13771 -0.00061 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000163 0.000027 0.008492 0.001966 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.214172e-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 1 1 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 14 14 14 15 15 15 16 16 19 19 19 20 20 21 21 22 22 23 23 24 24 25 12 36 13 18 19 16 40 17 18 13 14 29 11 18 30 10 17 39 43 44 12 13 26 15 27 16 17 28 31 32 33 34 35 20 37 38 21 22 23 41 24 42 25 45 25 46 47 1.4714 1.0044 1.2773 1.3904 1.5109 1.4703 1.0066 1.2669 1.2773 1.3702 1.4785 1.0247 1.4739 1.3645 1.0277 1.4256 1.3861 1.0349 1.0305 1.0313 1.5596 1.5525 1.1059 1.53 1.1098 1.5577 1.5492 1.1027 1.1026 1.1048 1.1037 1.1076 1.1027 1.5115 1.103 1.1009 1.4184 1.4188 1.4121 1.0969 1.4124 1.0958 1.4148 1.0955 1.4146 1.0955 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 18 16 13 13 14 11 11 18 10 10 17 9 9 43 8 8 8 12 12 13 1 1 1 11 11 15 2 2 7 7 7 7 16 16 17 12 12 12 31 31 32 4 4 4 14 14 34 5 5 9 3 3 6 3 3 3 20 20 37 19 19 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 3 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 36 19 40 14 29 29 18 30 30 17 39 39 43 44 44 12 13 26 13 26 26 11 15 27 15 27 27 7 11 11 16 17 28 17 28 28 31 32 33 32 33 33 14 34 35 34 35 35 9 14 14 6 8 8 20 37 38 37 38 38 21 22 22 23 41 41 24 42 42 25 45 45 25 46 46 24 47 47 105.7177 116.4698 110.1918 123.319 117.0593 116.4838 123.347 115.4189 120.0661 122.0568 117.7416 119.2942 110.1739 109.8748 109.7467 107.8057 109.1056 109.4377 109.9044 110.3105 110.23 108.2542 107.4583 110.2169 113.3988 107.4224 110.0748 124.1567 121.3604 114.4336 108.5903 109.836 107.711 114.0963 109.4409 106.9806 109.2151 110.9477 111.3064 108.6026 108.1044 108.5824 111.7276 110.7623 106.2136 108.9033 110.2735 108.9079 123.3878 122.5514 114.0575 124.1615 110.9423 124.8918 111.4324 107.9761 102.1992 112.0003 112.2176 110.5267 120.2931 120.4642 119.2426 120.4816 119.5632 119.955 120.3234 119.2704 120.4032 119.9691 119.9913 120.0388 120.1085 119.8841 120.0071 119.8743 120.0313 120.0941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 36 36 36 19 19 18 18 18 40 40 40 14 14 29 29 13 13 13 29 29 29 18 18 18 30 30 30 11 11 30 30 17 17 39 39 10 10 39 39 8 8 8 13 13 13 26 26 26 8 8 12 12 26 26 1 1 1 11 11 11 27 27 27 7 7 7 17 17 17 28 28 28 7 7 16 16 28 28 3 3 37 37 38 38 19 19 22 22 19 19 21 21 20 20 41 41 20 20 42 42 21 21 45 45 22 22 46 1 1 1 3 3 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 12 12 12 18 18 19 19 19 16 16 16 13 13 13 13 14 14 14 14 14 14 11 11 11 11 11 11 18 18 18 18 10 10 10 10 17 17 17 17 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 11 15 27 6 8 20 37 38 14 34 35 2 11 2 11 16 17 28 16 17 28 12 13 26 12 13 26 3 6 3 6 43 44 43 44 5 14 5 14 1 15 27 1 15 27 1 15 27 2 7 2 7 2 7 31 32 33 31 32 33 31 32 33 4 34 35 4 34 35 4 34 35 5 9 5 9 5 9 21 22 21 22 21 22 23 41 23 41 24 42 24 42 25 45 25 45 25 46 25 46 24 47 24 47 23 47 23 59.0449 -178.1286 -58.1774 -5.5308 175.2048 -88.6653 34.7332 151.3039 -77.0106 44.5936 162.7024 13.1477 -164.3205 172.3855 -5.0827 89.9663 -144.6361 -28.4609 -69.3813 56.0163 172.1915 172.2078 -68.4729 52.2113 -20.1699 99.1495 -140.1663 176.2934 -2.9646 9.22 -170.038 -73.4415 47.5935 117.5456 -121.4195 2.9496 -177.6989 171.7975 -8.851 49.8677 -69.2719 168.8728 -68.9425 171.9179 50.0626 169.3115 50.1719 -71.6833 -80.5843 96.9623 37.4239 -145.0296 159.2178 -23.2357 56.6796 176.3596 -62.6056 176.2748 -64.0452 56.9896 -63.362 56.318 177.3528 56.688 -65.9836 174.5683 -66.1738 171.1546 51.7066 174.0161 51.3445 -68.1036 98.1563 -81.2014 -139.6629 40.9794 -18.4784 162.164 -86.2543 93.8409 152.6689 -27.2359 27.6714 -152.2334 179.8448 0.0053 -0.2492 179.9113 -179.981 -0.6099 0.1132 179.4842 0.2418 179.9377 -179.9193 -0.2234 0.0297 -179.7834 -179.3342 0.8528 -0.0963 179.7169 -179.7921 0.0212 -0.0388 -179.8519 179.7741 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 332.18369999999976 AuxInfo=1/0/N:15,25,23,24,21,22,16,19,12,20,14,11,17,13,18,10,7,8,9,4,1,5,2,6,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,13.3,14.3,15.3,22.1,23.1,24.1/rA:47OO1OOO1O1NNNNCCC3CCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s8;s1s11;s2s7s11;s7;s12;s4s14;s5s9s14;s3s6s8;s3;s19;s20;s20;s21;s22;s23s24;s11;s12;s14;s7;s8;s15;s15;s15;s16;s16;s1;s19;s19;s9;s4;s21;s22;s10;s10;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.831761 0.000000 4.670091 4.982119 0.000000 6.661044 4.632347 4.676071 0.000000 7.093134 4.482109 7.689896 4.223021 0.000000 4.930059 4.226846 2.298647 3.061007 5.739273 0.000000 4.379301 2.295687 4.503901 2.901810 3.297129 2.782400 0.000000 2.731275 3.216523 2.247065 4.745982 6.460113 2.332487 3.179359 0.000000 7.432626 5.115595 6.632653 2.771179 2.281956 4.467023 3.065477 5.947400 0.000000 8.699389 6.397328 7.912771 4.011694 2.782311 5.684724 4.390893 7.243440 1.419517 0.000000 2.432372 2.434763 3.648121 4.846280 5.510138 2.894347 2.469430 1.475386 5.360214 6.581772 0.000000 1.432587 2.803832 4.695444 6.310342 6.411821 4.405443 3.748043 2.480194 6.664682 7.830123 1.564314 0.000000 3.018216 1.220688 4.262368 3.993032 4.264009 3.163694 1.387298 2.457903 4.430648 5.725516 1.550573 2.533860 0.000000 5.428929 2.832458 5.454154 2.460643 2.424366 3.785645 1.475323 4.441008 2.497073 3.831492 3.858561 5.002695 2.492080 0.000000 2.353444 4.313393 5.043686 7.386733 7.648295 5.015742 4.954590 3.088579 7.709810 8.794920 2.565841 1.517886 3.899508 6.322301 0.000000 6.075892 3.695628 5.077869 1.430660 3.581951 3.677002 2.485859 4.707836 2.983279 4.311496 4.601413 5.875454 3.390315 1.545645 7.150603 0.000000 6.635057 4.081767 6.624894 3.037895 1.218530 4.639601 2.451651 5.610266 1.396751 2.458255 4.851309 5.975986 3.649309 1.542720 7.188661 2.568033 0.000000 4.080588 3.992056 1.374713 3.931228 6.464000 1.227565 3.240749 1.380827 5.492571 6.771291 2.489926 3.791069 3.084008 4.348258 4.319911 4.262392 5.438127 0.000000 6.132182 6.177985 1.470441 4.716918 8.271006 2.741823 5.316269 3.607698 6.864111 8.042935 4.897526 6.077097 5.387304 6.094421 6.370220 5.453696 7.115702 2.420948 0.000000 6.800630 7.111682 2.427930 5.650910 8.989064 3.301977 6.067808 4.224461 7.431650 8.472220 5.412260 6.536073 6.178562 7.008652 6.520643 6.540903 7.847076 3.124639 1.499997 0.000000 7.469508 8.176718 3.307674 7.015335 10.345341 4.619518 7.341233 5.124790 8.827402 9.859556 6.392560 7.314938 7.305056 8.329766 7.082616 7.859215 9.216972 4.237179 2.516724 1.402009 0.000000 7.130507 7.205982 3.222888 5.450240 8.493695 3.106584 5.809519 4.470670 6.789208 7.676458 5.358408 6.586840 6.129080 6.786693 6.537097 6.480659 7.376579 3.355069 2.512490 1.403182 2.428549 0.000000 8.366927 9.192323 4.523612 8.010466 11.159273 5.522362 8.238828 6.069990 9.560256 10.473729 7.203751 8.064651 8.243177 9.302107 7.624486 8.937229 10.054821 5.256295 3.799395 2.423532 1.397984 2.798903 0.000000 8.064843 8.341194 4.461049 6.685208 9.471321 4.338784 6.911145 5.528723 7.722041 8.455406 6.304844 7.410594 7.222692 7.952254 7.120303 7.754691 8.403197 4.575529 3.795993 2.424071 2.799984 1.396655 2.423004 0.000000 8.640685 9.267775 4.995369 7.869302 10.766247 5.409036 8.052632 6.246524 9.071101 9.842603 7.167128 8.110360 8.208779 9.137168 7.644279 8.892820 9.693629 5.397867 4.298554 2.798602 2.423375 2.422362 1.398518 1.399174 0.000000 3.389916 3.275614 4.023846 4.943276 5.416165 2.827603 2.611320 2.137963 5.059122 6.142539 1.123364 2.208503 2.211982 4.081791 2.748725 4.926312 4.761376 2.762000 5.081352 5.331188 6.349914 4.997327 6.986770 5.786718 6.740133 0.000000 2.083161 2.707599 5.667808 6.594377 5.957903 5.069985 3.801116 3.423135 6.551811 7.627703 2.195657 1.115843 2.650281 4.917727 2.193813 6.016954 5.727891 4.645360 7.012605 7.491810 8.341194 7.430464 9.065899 8.236143 9.020014 2.631012 0.000000 5.234570 2.422327 6.040660 3.423997 2.534858 4.642854 2.134665 4.824005 3.409290 4.609873 4.131257 4.982305 2.597612 1.134760 6.420710 2.194758 2.163824 4.987281 6.831945 7.832875 9.100882 7.720940 10.124558 8.906400 10.039461 4.543914 4.746569 0.000000 4.853733 3.206742 4.171403 2.688740 3.723868 2.106372 1.031407 3.122015 2.856663 4.123833 2.610894 4.074632 2.108486 2.138369 5.043275 2.810703 2.736980 2.865657 4.804965 5.381015 6.694527 4.958181 7.502054 6.006701 7.207059 2.404680 4.272021 3.044945 0.000000 2.297352 3.538265 2.413940 5.544475 7.269560 3.238444 4.029264 1.029347 6.895385 8.216785 2.144342 2.535538 3.090412 5.198914 2.992833 5.396792 6.466904 2.110715 3.880431 4.543724 5.219915 5.032169 6.209879 6.051825 6.578167 2.954331 3.585758 5.428732 4.100161 0.000000 2.541700 4.874189 5.896477 8.350670 8.410178 6.059283 5.852876 3.998360 8.662198 9.743402 3.513844 2.159029 4.690140 7.149598 1.101626 8.007792 8.042595 5.289766 7.263867 7.436458 7.886339 7.538937 8.411767 8.086212 8.508296 3.802526 2.570697 7.114324 6.044415 3.696801 0.000000 3.330119 4.821800 5.551530 7.572626 7.562344 5.181082 5.089757 3.639302 7.568216 8.525821 2.911930 2.181417 4.244924 6.498172 1.095070 7.440172 7.152366 4.696386 6.758421 6.731316 7.330862 6.524798 7.717076 6.956343 7.544223 2.658733 2.527052 6.689460 5.049394 3.786492 1.776600 0.000000 2.677170 4.780234 4.367205 7.365382 8.203012 4.722475 5.251585 2.767665 8.000204 9.130197 2.794508 2.186721 4.265454 6.650486 1.098276 7.274230 7.602211 3.879562 5.653379 5.712035 6.139612 5.851162 6.668915 6.403523 6.793999 2.994168 3.120408 6.858049 5.208474 2.520565 1.756978 1.774394 0.000000 5.558995 3.397704 4.567603 2.083561 4.456800 3.663760 2.800535 4.315065 4.046044 5.401571 4.432938 5.604786 3.279606 2.198326 6.898204 1.105051 3.524887 3.946630 5.051913 6.296820 7.527687 6.470263 8.706882 7.811827 8.832353 4.979761 5.862174 2.504505 3.235054 4.835656 7.691129 7.341868 6.946213 0.000000 7.043911 4.519975 6.084819 2.002304 3.602050 4.718501 3.450029 5.806604 3.159821 4.278053 5.666073 6.885353 4.371893 2.206147 8.202494 1.108201 2.772702 5.342299 6.344922 7.456025 8.774872 7.384010 9.859822 8.647343 9.804571 5.976612 6.942784 2.597943 3.791795 6.464875 9.033142 8.482535 8.361962 1.807524 0.000000 0.998919 2.148619 4.939983 6.315227 6.574646 5.046071 4.077252 3.073954 7.099277 8.388152 2.676782 2.000117 2.702515 4.907431 3.236519 5.548034 6.174159 4.302733 6.365833 7.203433 7.972246 7.543490 8.960540 8.580595 9.238997 3.723678 2.291203 4.551855 4.730344 2.763565 3.434680 4.115190 3.627658 4.991606 6.437223 0.000000 6.493037 6.038990 2.108692 3.798241 7.603601 2.450729 4.900671 3.913973 6.063533 7.212337 5.017017 6.361694 5.227733 5.480072 6.844711 4.684515 6.411579 2.582375 1.106074 2.184220 3.383936 2.727515 4.552999 4.089401 4.834374 5.154590 7.186756 6.297858 4.354935 4.375171 7.795083 7.174891 6.261998 4.397216 5.494516 6.591163 0.000000 6.493919 6.687118 1.989850 5.372138 9.049184 3.715086 6.094285 4.226406 7.726038 8.940909 5.614262 6.661991 6.049145 6.772676 6.961438 5.997018 7.900655 3.220747 1.107594 2.195879 2.681176 3.445487 4.068366 4.606365 4.854517 5.948293 7.636050 7.412654 5.702033 4.265397 7.760055 7.470642 6.187892 5.436081 6.821451 6.694483 1.817130 0.000000 7.495385 5.316630 6.047392 2.010904 3.205864 3.932794 3.171006 5.703926 1.038907 2.056709 5.372816 6.803231 4.549638 2.703235 7.801030 2.676978 2.137781 5.030959 6.104484 6.685626 8.087274 6.075968 8.845045 7.057217 8.394179 5.105697 6.857782 3.754625 2.771481 6.651550 8.799749 7.718336 7.950416 3.701023 2.914883 7.202633 5.228787 6.948090 0.000000 6.092111 4.422058 3.743447 0.996583 4.735424 2.099064 2.681074 3.932776 3.256789 4.529457 4.203484 5.718221 3.624949 2.768363 6.677347 2.011984 3.527480 2.994688 3.806214 4.703593 6.072270 4.530201 7.066700 5.797967 6.951869 4.279762 6.135418 3.751522 2.266417 4.751670 7.669600 6.873695 6.559585 2.318636 2.855303 5.870920 2.951828 4.543437 2.501626 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2.187670 2.147997 4.998763 6.801674 7.922429 9.150603 7.979938 10.263100 9.234650 10.302464 4.530719 4.858754 0.000000 4.807335 3.222214 4.520045 2.704049 3.700732 2.461461 1.024701 3.236870 2.953373 4.180474 2.530703 3.933329 2.050623 2.141769 4.909519 2.825271 2.743704 3.171468 5.218045 5.887858 7.153748 5.606976 8.019051 6.675936 7.811707 2.218944 4.031713 3.001804 0.000000 2.264953 3.381189 2.417455 5.380332 7.332144 3.245991 4.077637 1.027696 6.988722 8.318233 2.128150 2.490075 3.052661 5.203981 2.983895 5.270783 6.523084 2.079167 3.925489 4.682523 5.289101 5.317057 6.340224 6.364755 6.818929 2.940775 3.538070 5.401416 4.188573 0.000000 2.626307 4.957836 5.910207 8.129070 8.435338 6.061925 5.798975 4.005020 8.704003 9.781874 3.523933 2.160292 4.704934 7.156875 1.102551 7.917168 8.063521 5.278558 7.332779 7.616023 7.999589 7.890348 8.606100 8.506693 8.847838 3.807294 2.523374 7.187179 5.880733 3.729351 0.000000 3.394877 4.929724 5.484231 7.204668 7.610956 5.092077 4.997267 3.562350 7.582068 8.548369 2.879983 2.184062 4.238827 6.455644 1.104808 7.240072 7.156307 4.605810 6.744112 6.850276 7.405930 6.826469 7.894898 7.355873 7.873016 2.630626 2.505072 6.730844 4.804897 3.743606 1.792590 0.000000 2.707003 4.807626 4.336180 7.120591 8.315596 4.720201 5.279094 2.751032 8.121418 9.262719 2.829653 2.187740 4.295686 6.682787 1.103705 7.148671 7.691298 3.843395 5.688543 5.862594 6.221012 6.177724 6.833990 6.796489 7.104685 3.056932 3.103273 6.918634 5.175062 2.515795 1.786080 1.793300 0.000000 5.469291 3.243538 4.380307 2.131494 4.531442 3.401339 2.751073 4.118849 3.985019 5.366985 4.230068 5.468498 3.128638 2.184276 6.737151 1.107586 3.538920 3.719745 4.811826 6.102327 7.318195 6.363708 8.537801 7.734912 8.721405 4.704295 5.768169 2.456154 3.246634 4.643747 7.569663 7.102701 6.763424 0.000000 7.003881 4.488115 5.925394 2.069612 3.749583 4.499291 3.425397 5.662782 3.040218 4.212006 5.530938 6.815582 4.296383 2.198349 8.103542 1.102703 2.805986 5.172872 6.104493 7.265653 8.581488 7.272083 9.713128 8.577441 9.712866 5.768920 6.919728 2.582715 3.801061 6.313600 8.961116 8.308023 8.238713 1.798400 0.000000 1.004383 1.980351 4.809779 6.133271 6.509755 4.939040 3.935434 2.963801 7.034582 8.333454 2.576259 1.993599 2.571943 4.827781 3.276669 5.421119 6.105302 4.161524 6.253302 7.201781 7.896360 7.727152 8.966969 8.819668 9.389764 3.622892 2.341260 4.509400 4.557423 2.628682 3.533473 4.138981 3.619254 4.824677 6.317057 0.000000 6.461963 5.882358 2.127942 3.661769 7.772886 2.428011 5.078302 3.897710 6.253367 7.425328 4.998162 6.320476 5.210574 5.508548 6.803936 4.500468 6.547458 2.570957 1.102998 2.179559 3.426619 2.703400 4.606004 4.095168 4.872903 5.125667 7.143762 6.217512 4.727764 4.359901 7.787323 7.069640 6.227286 4.134429 5.221802 6.427524 0.000000 6.517227 6.499031 2.048863 5.264486 9.189489 3.753798 6.282407 4.295059 7.898811 9.137976 5.672031 6.698448 6.058775 6.794674 7.030310 5.816872 8.018093 3.262197 1.100902 2.180638 2.704568 3.427402 4.096357 4.604916 4.872923 6.015391 7.665324 7.316256 6.082002 4.339591 7.874520 7.493722 6.264255 5.173861 6.529318 6.582313 1.811121 0.000000 7.430013 5.284933 6.166363 1.920326 3.245050 3.984920 3.138890 5.679473 1.034913 2.115911 5.283715 6.706957 4.471727 2.581366 7.707756 2.501196 2.096721 5.102109 6.254591 6.937349 8.348459 6.428340 9.182651 7.478815 8.800837 4.974478 6.729653 3.599995 2.805559 6.611863 8.686246 7.546714 7.903454 3.551838 2.717924 7.004421 5.349834 7.044638 0.000000 5.942265 4.330538 3.667360 1.006625 4.912705 1.772362 2.707696 3.705917 3.381460 4.645398 3.928972 5.469504 3.485557 2.846978 6.369194 2.048646 3.666079 2.801045 3.750026 4.625579 6.004667 4.461447 7.006738 5.738687 6.895738 3.888230 5.895102 3.777529 2.355276 4.561728 7.392206 6.447990 6.263321 2.336156 2.905600 5.640907 2.906678 4.517793 2.560972 0.000000 7.412696 8.166448 3.356597 7.325054 11.086214 5.214714 7.977713 5.355033 9.743635 10.902978 6.767756 7.510450 7.615587 8.781556 7.325064 8.015069 9.933459 4.579481 2.744576 2.179519 1.096932 3.441185 2.178134 3.921733 3.441745 6.949681 8.579301 9.349896 7.618052 5.234979 8.065115 7.709554 6.332048 7.443659 8.829136 7.788112 3.752797 2.493398 8.906696 6.446699 0.000000 7.294548 6.953030 3.469906 4.394489 8.077204 2.742929 5.550948 4.566867 6.250084 7.128791 5.343086 6.678307 5.920221 6.255343 6.793767 5.623480 6.875169 3.359554 2.742931 2.175736 3.438025 1.095777 3.923568 2.182233 3.444987 4.952293 7.421247 7.191163 4.786593 5.273826 7.860145 6.681628 6.244760 5.670523 6.407043 7.469806 2.488363 3.749058 5.378033 3.584028 4.342601 0.000000 8.765873 6.717910 8.448902 4.662604 2.988797 6.129251 4.593575 7.471369 2.026746 1.030496 6.625922 7.761096 5.897340 4.223493 8.641903 4.925334 2.828783 7.202478 8.694903 9.157889 10.534647 8.416199 11.176937 9.206758 10.574882 6.054070 7.435505 4.961331 4.245304 8.433238 9.516516 8.205786 9.099603 5.980204 5.019332 8.393121 7.887728 9.588983 2.777440 5.132303 11.200242 7.357014 0.000000 9.283581 6.887914 8.870460 4.577763 2.708725 6.671421 4.982457 8.058141 2.023759 1.031259 7.315963 8.490585 6.298384 4.109870 9.563718 4.578997 2.663427 7.721805 9.042980 9.708512 11.118435 9.108501 11.895750 10.041715 11.407613 6.959025 8.178805 4.679148 4.891609 8.962032 10.422212 9.286008 9.996505 5.667868 4.303428 8.752213 8.133977 9.811195 2.793595 5.317693 11.694032 8.033392 1.686272 0.000000 9.096717 10.066758 5.361944 8.951372 12.626915 6.702456 9.580006 7.011670 11.097919 12.085856 8.253850 8.928983 9.325397 10.517667 8.393250 9.866598 11.473674 6.282428 4.717515 3.448521 2.177361 3.923369 1.095526 3.442080 2.180247 8.158333 9.963637 11.214769 9.019362 7.009339 9.109097 8.529834 7.371514 9.472968 10.709618 9.630282 5.558061 4.797589 10.260471 8.043553 2.507472 5.019090 12.255203 12.980414 0.000000 9.012958 9.119303 5.440275 6.767093 10.092975 5.030467 7.684488 6.439923 8.204556 8.832709 7.143001 8.253650 8.009843 8.527604 7.947292 8.048506 8.961471 5.465031 4.718912 3.447003 3.920334 2.176473 3.441899 1.095540 2.179793 6.551340 8.998023 9.496097 6.805214 7.049157 8.942206 7.626834 7.310118 8.157595 8.821603 9.386143 4.796136 5.556693 7.407943 6.000616 5.017264 2.512857 8.882047 9.812302 4.347926 0.000000 9.795003 10.470644 6.160464 8.731636 12.205605 6.634095 9.461835 7.456478 10.459221 11.210623 8.412716 9.253314 9.491680 10.415315 8.673294 9.883091 11.068605 6.629576 5.445648 3.934111 3.440754 3.442560 2.180368 2.180917 1.095770 7.993668 10.148660 11.278849 8.690480 7.766245 9.511252 8.493761 7.812564 9.765623 10.709472 10.320913 5.948675 5.948520 9.648452 7.871672 4.346879 4.351248 11.267037 12.177975 2.511577 2.511958 0.000000 0.2635691 0.1198153 0.0933772 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= 282 282 282 283 283 MxSgAt= 47 MxSgA2= 47. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F 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= 18915 NPrTT= 96732 LenC2= 15542 LenP2D= 47170. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 1.12D-03 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 280 280 280 280 280 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1253.07788763034 -1252.92324658613 0.154641044212 -1253.42584201090 -0.502595424766 -1253.47782606771 -0.051984056808 -1253.59516496225 -0.117338894545 -1253.60116162448 -0.005996662229 -1253.60262383423 -0.001462209751 -1253.60275761039 -0.000133776159 -1253.60277658625 -0.000018975863 -1253.60259715949 0.000179426760 -1253.60260142741 -0.000004267918 -1253.60260004368 0.000001383733 -1253.60260214070 -0.000002097022 -1253.60260221231 -0.000000071607 -1253.60260221537 -0.000000003059 -1253.60260221541 -0.000000000043 -1253.60260221538 0.000000000031 -1253.60260221536 0.000000000015 -1253.60260222 18 1.248806246734e+03 -7.530548317899e+03 2.728945483017e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281480 IEndB= 281480 NGot= 402653184 MDV= 402475075 LenX= 402475075 LenY= 402388198 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. -1.85769106e+00 2.98929897e-02 1.82939122e-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 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000452086 -0.003290947 -0.028744312 0.040075472 -0.027989211 -0.055896468 -0.000577196 -0.011539561 -0.011793884 -0.024605877 0.012775718 0.013770499 0.062819801 -0.027770699 0.015420180 0.026554138 0.038553587 0.042047514 0.002453893 0.000913796 -0.004698640 0.001430466 0.003163102 0.007900026 -0.014305216 0.012989529 -0.008604539 0.008678121 -0.005868039 0.011054308 0.001419482 -0.000683940 0.010699157 0.002930375 0.005405011 0.010139687 -0.035109759 0.029758510 0.058876846 0.012139717 -0.006195831 -0.008371210 -0.004160164 -0.008337061 0.002916782 0.012133040 0.000290087 -0.009454378 -0.050755174 0.024254466 -0.010164583 -0.015775075 -0.051787862 -0.039990187 -0.002520280 0.007440099 -0.011996639 0.004628434 0.006549146 -0.008425706 -0.002895579 -0.000623118 -0.005139006 0.009324576 0.003373440 0.005319055 -0.010293100 -0.002817791 -0.003096571 0.002865559 0.000170309 0.009707303 -0.007297754 -0.000893127 0.008097411 0.001638569 0.000795542 -0.010077851 -0.004990172 0.003081844 0.004310437 -0.012650292 0.007902355 0.012002548 -0.000018152 -0.007658440 -0.003722303 0.000982598 0.003502391 0.001835018 0.002765402 -0.001110247 -0.000447616 0.001145714 0.000793054 0.006317886 -0.002282480 0.004512116 -0.001508852 0.002874501 -0.003440269 -0.002698038 0.001610811 -0.006795662 -0.002369381 -0.001469361 0.001060228 0.004196018 -0.001666112 -0.000173226 0.000472406 -0.002248504 0.005390147 0.006090463 0.005463148 -0.010304141 -0.004929443 -0.001124416 0.000059264 0.000415778 -0.000607916 0.000187716 -0.005069698 0.000278182 0.001044380 -0.000421364 -0.003898376 -0.000433116 0.004243797 0.002145999 0.004220475 -0.004840943 -0.004461281 -0.000746867 -0.000849535 0.001067003 0.000535532 0.004217829 -0.003260680 -0.000262688 0.003260198 0.062819801 0.015426590 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1253.62664904548 -1253.62667204029 -0.000022994807 -1253.62667155012 0.000000490169 -1253.62667228078 -0.000000730661 -1253.62667234414 -0.000000063355 -1253.62667236141 -0.000000017272 -1253.62667236236 -0.000000000947 -1253.62667236245 -0.000000000095 -1253.62667236244 0.000000000009 -1253.62667236 9 1.247825096904e+03 -7.475769058614e+03 2.702071250595e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281480 IEndB= 281480 NGot= 402653184 MDV= 402475075 LenX= 402475075 LenY= 402388198 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. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.821822 -18.777876 -18.769143 -18.763154 -18.761753 -18.739361 -14.055776 -14.053745 -14.044588 -14.018242 -10.074905 -10.025728 -10.004087 -9.978329 -9.974499 -9.974140 -9.963756 -9.962568 -9.930276 -9.921457 -9.921124 -9.920165 -9.919334 -9.918652 -9.898545 -1.031567 -0.976216 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1.980180 1.981177 2.257301 1.745316 1.792315 1.980814 1.992494 1.965683 2.052713 2.000344 2.290717 2.191021 2.098732 2.294420 2.398028 2.279091 2.847366 2.465480 2.590436 1.890033 2.327492 2.508637 2.098047 2.130583 2.136390 2.249047 1.911941 2.282950 2.231701 2.239052 2.299255 2.990868 2.248463 2.215210 2.016253 2.073163 2.361561 2.535325 2.377683 2.126838 2.561472 2.703862 2.518395 2.687695 2.260279 2.572054 2.592081 2.585559 2.721412 2.709097 2.753316 2.778842 2.674865 2.874840 2.778907 2.749383 2.872422 2.843167 2.924975 2.970084 2.966534 2.970208 2.937858 2.909697 3.020018 2.932079 2.947134 2.799502 3.009041 2.819794 2.884350 2.985811 3.015058 2.829760 2.951710 2.870720 2.880338 2.636252 2.881024 2.669378 2.809665 2.713273 2.733812 3.073118 2.718429 2.895772 2.888046 3.041995 2.689293 3.099172 2.808783 3.254858 2.738660 3.007134 2.993589 3.115650 3.477997 3.330001 3.226043 3.887152 5.086829 5.085418 5.068995 5.023147 5.105839 5.212919 57.409081 57.397802 57.410566 57.407496 57.409634 57.407513 57.406498 57.398201 57.397774 57.387886 57.389225 57.378750 57.386590 57.395298 57.381237 80.092717 80.067691 80.061590 80.072270 105.848116 105.848519 105.846638 105.845098 105.843469 105.844478 1.247825096904D+03 PT13790.700S Fri Mar 2 11:10:13 2018 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 O O O O O O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.465358 -0.244842 -0.249530 -0.455017 -0.215102 -0.337014 -0.379233 -0.388710 -0.381411 -0.503423 -0.250898 -0.102426 0.241561 -0.204625 -0.715620 -0.383160 0.166340 0.337924 -0.507462 0.485867 -0.406307 -0.361093 -0.226028 -0.238785 -0.234906 0.256981 0.231684 0.272319 0.349069 0.363868 0.249692 0.212215 0.228626 0.225940 0.236028 0.381200 0.234497 0.229492 0.361422 0.376524 0.240885 0.272849 0.293483 0.298548 0.233566 0.234398 0.235972 0.00000 -18.73936 -14.05578 -14.05375 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.13235 0.85948 0.94225 0.92768 1.19015 1.27681 0.97036 0.41505 0.49126 0.26046 1.13250 0.85922 0.96837 0.86777 1.16823 1.17685 1.03678 0.39252 0.42359 0.26217 1.13240 0.85929 0.95149 0.88986 1.10775 1.10985 1.19809 0.30649 0.31571 0.39333 1.13229 0.85957 0.93569 0.91478 1.05585 1.20908 1.18864 0.28402 0.46424 0.43900 1.13253 0.85918 0.97495 0.85153 1.03495 1.10845 1.23059 0.24082 0.38561 0.43068 1.13241 0.85935 0.95384 0.87721 1.17669 1.15463 1.08112 0.43158 0.35407 0.36133 1.15920 0.83105 0.82906 0.72222 1.05121 1.01823 1.03319 0.26644 0.20594 0.22685 1.15910 0.83117 0.82263 0.71182 1.04587 0.99802 1.08256 0.26854 0.14504 0.29276 1.15923 0.83113 0.83149 0.71100 1.03271 1.06815 0.97539 0.24165 0.31196 0.20468 1.15944 0.83102 0.85312 0.77421 1.00691 1.12328 0.89452 0.25240 0.42112 0.18926 1.17433 0.81403 0.72926 0.63054 0.79406 0.89217 0.91841 0.02285 0.08191 0.21444 1.17446 0.81407 0.73978 0.57541 0.95111 0.86203 0.72258 0.19082 0.05894 0.01270 1.17455 0.81403 0.78869 0.25385 0.83922 0.82046 0.81951 0.09701 0.09316 0.04186 1.17432 0.81403 0.73236 0.61411 0.85834 0.84058 0.91191 0.05610 0.05128 0.14880 1.17421 0.81430 0.72625 0.68421 0.89191 0.91613 0.91399 0.16777 0.21038 0.19377 1.17442 0.81419 0.74015 0.63434 0.84022 0.89620 0.84250 0.16261 0.15290 0.11838 1.17455 0.81402 0.78880 0.25220 0.85290 0.78694 0.83912 0.07973 0.11660 0.13690 1.17450 0.81434 0.80149 0.13485 0.80518 0.86551 0.80238 0.07707 0.06450 0.11339 1.17442 0.81404 0.74422 0.71788 0.90511 0.71972 0.96338 0.13664 0.10077 0.20298 1.17439 0.81404 0.75781 0.36513 0.89554 0.79354 0.90237 -0.15492 0.18453 -0.19996 1.17441 0.81406 0.75526 0.54750 0.90706 0.76258 0.93551 0.04369 0.23222 0.20059 1.17441 0.81404 0.75556 0.55813 0.93882 0.75854 0.90759 0.18008 0.23693 0.04183 1.17442 0.81416 0.75619 0.52191 0.92948 0.76592 0.90866 0.14209 0.23459 -0.02290 1.17442 0.81415 0.75639 0.52099 0.90427 0.76411 0.93540 -0.02758 0.23164 0.15263 1.17444 0.81417 0.75753 0.53347 0.91956 0.75772 0.92000 0.07645 0.22046 0.05586 0.51247 0.22672 0.51512 0.25689 0.50382 0.21738 0.48731 0.17700 0.47323 0.16151 0.50734 0.24401 0.50877 0.28452 0.50875 0.26380 0.51347 0.25830 0.51341 0.24600 0.46375 0.15824 0.50946 0.25152 0.51408 0.25555 0.46726 0.15946 0.45673 0.15769 0.51538 0.24831 0.51293 0.22907 0.49867 0.20251 0.49645 0.19834 0.51558 0.25373 0.51545 0.25361 0.51545 0.25170 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 O O O O O O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.465847 -0.287983 -0.264266 -0.483160 -0.249296 -0.382232 -0.343389 -0.357503 -0.367390 -0.505275 -0.272000 -0.101888 0.257667 -0.201842 -0.692934 -0.375900 0.158228 0.346794 -0.479157 0.467537 -0.372892 -0.365938 -0.224520 -0.226407 -0.229658 0.260809 0.227986 0.278798 0.335692 0.365266 0.248650 0.206712 0.227447 0.228226 0.240594 0.378010 0.239016 0.230366 0.373286 0.385584 0.236312 0.257997 0.298818 0.305204 0.230687 0.230943 0.232845 0.00000 -1.99654712e+00 1.40510600e-01 5.83467011e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.0747 0.3571 1.4830 5.2990 -156.5885 -156.2423 -143.0318 2.9100 2.2973 -13.2306 -4.6343 -4.2881 8.9224 2.9100 2.2973 -13.2306 -334.4771 -27.0089 60.5757 -19.0442 47.2979 25.2751 -41.3513 28.5557 27.2271 -19.0528 -10165.8905 -3821.2043 -1460.1848 497.7325 -90.8780 190.9204 -737.8047 -18.8209 -570.9892 -2307.7629 -1678.6120 -976.8624 -145.7068 -41.6008 40.0123 0 -1253.6266724 6.37E-9 5.321E-5 -3.4454566,-3.1881124,6.6335691,2.1634956,1.7079553,-9.8365937 C01 [X(C15H22N4O6)] -1.9965471 0.1405106 0.583467 @ -0.000008800 -0.000008836 -0.000059187 -0.000033096 0.000041284 0.000067174 0.000124093 -0.000060934 0.000126040 0.000003245 0.000021109 -0.000038139 -0.000066266 0.000112461 -0.000039433 0.000051413 0.000031930 0.000115926 -0.000016385 0.000055548 0.000007956 -0.000098715 0.000043571 -0.000075200 -0.000029010 0.000102402 0.000042107 -0.000029705 -0.000039310 -0.000030379 0.000068246 -0.000113321 0.000094109 0.000043645 0.000113882 0.000042081 0.000077060 -0.000067334 -0.000085854 -0.000083938 -0.000072627 -0.000045212 0.000011005 0.000015199 0.000004050 -0.000025072 0.000055570 -0.000032954 0.000081922 -0.000245397 0.000110903 -0.000162891 -0.000003775 -0.000262614 -0.000052491 0.000030208 -0.000007594 0.000019754 -0.000011373 -0.000009698 0.000003463 0.000016150 -0.000011217 0.000014499 -0.000016210 -0.000009144 -0.000014055 -0.000003694 0.000004716 0.000017166 -0.000000677 0.000012672 -0.000017571 -0.000010785 0.000003784 0.000000264 -0.000005317 -0.000036665 -0.000010169 -0.000008583 -0.000007694 0.000011741 0.000007757 0.000022598 0.000034702 -0.000000534 -0.000020967 0.000007006 -0.000000110 0.000017179 -0.000003675 -0.000010543 -0.000018811 -0.000002977 -0.000013872 -0.000004029 -0.000014955 0.000001207 -0.000006348 0.000004851 0.000008356 0.000005615 -0.000008738 0.000007936 0.000006178 -0.000017249 0.000021015 0.000007904 0.000009946 0.000011255 0.000004441 0.000008998 -0.000000241 0.000020088 0.000072344 -0.000007235 0.000000077 0.000008392 -0.000000385 0.000036235 -0.000003937 0.000001215 -0.000002479 0.000010991 0.000008269 0.000014689 0.000023037 -0.000022526 -0.000005070 -0.000000173 0.000028884 0.000020561 -0.000006531 -0.000002290 0.000001218 0.000002464 -0.000007925 0.000011347 -0.000003846 -0.000001377 0.000009035 332.18369999999976 AuxInfo=1/0/N:15,25,23,24,21,22,16,19,12,20,14,11,17,13,18,10,7,8,9,4,1,5,2,6,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,13.3,14.3,15.3,22.1,23.1,24.1/rA:47OO1OOO1O1NNNNCCC3CCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s8;s1s11;s2s7s11;s7;s12;s4s14;s5s9s14;s3s6s8;s3;s19;s20;s20;s21;s22;s23s24;s11;s12;s14;s7;s8;s15;s15;s15;s16;s16;s1;s19;s19;s9;s4;s21;s22;s10;s10;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000267593 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C15H22N4O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 332.18369999999976 0 1 AuxInfo=1/0/N:15,25,23,24,21,22,16,19,12,20,14,11,17,13,18,10,7,8,9,4,1,5,2,6,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,13.3,14.3,15.3,22.1,23.1,24.1/rA:47OO1OOO1O1NNNNCCC3CCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s8;s1s11;s2s7s11;s7;s12;s4s14;s5s9s14;s3s6s8;s3;s19;s20;s20;s21;s22;s23s24;s11;s12;s14;s7;s8;s15;s15;s15;s16;s16;s1;s19;s19;s9;s4;s21;s22;s10;s10;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29318.inp" -scrdir="/scratch/" chk=000267593-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 000267593 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 16 16 16 16 16 16 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000361 0.000079 0.154267 0.025270 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.840472e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2272.2459643076 294 688 294 94 94 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.18369999999976 AuxInfo=1/0/N:15,25,23,24,21,22,16,19,12,20,14,11,17,13,18,10,7,8,9,4,1,5,2,6,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,13.3,14.3,15.3,22.1,23.1,24.1/rA:47OO1OOO1O1NNNNCCC3CCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s8;s1s11;s2s7s11;s7;s12;s4s14;s5s9s14;s3s6s8;s3;s19;s20;s20;s21;s22;s23s24;s11;s12;s14;s7;s8;s15;s15;s15;s16;s16;s1;s19;s19;s9;s4;s21;s22;s10;s10;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.789595 0.000000 4.651719 4.855761 0.000000 6.558184 4.581212 4.581509 0.000000 7.135799 4.658476 7.887517 4.381919 0.000000 4.956065 4.216155 2.357855 2.770311 5.944729 0.000000 4.369900 2.339764 4.710689 2.889489 3.311061 2.985646 0.000000 2.738778 3.149733 2.269635 4.553107 6.573389 2.342487 3.269009 0.000000 7.504776 5.241359 6.860868 2.771894 2.336529 4.662934 3.137042 6.069616 0.000000 8.777748 6.554095 8.155647 4.021335 2.844593 5.885693 4.450520 7.371390 1.425645 0.000000 2.456611 2.471027 3.678484 4.611902 5.587176 2.911746 2.459233 1.473939 5.434421 6.664148 0.000000 1.471384 2.890065 4.678791 6.115877 6.475004 4.404720 3.705268 2.451681 6.728268 7.900000 1.559605 0.000000 3.019168 1.277322 4.294580 3.873212 4.340774 3.211418 1.370244 2.465937 4.499414 5.804648 1.552532 2.547827 0.000000 5.460227 2.916790 5.545081 2.506811 2.473318 3.847134 1.478492 4.475840 2.464182 3.817571 3.855537 5.020851 2.507819 0.000000 2.420045 4.403928 5.022390 7.135832 7.728216 5.001692 4.929567 3.065892 7.786464 8.877220 2.582341 1.529992 3.927940 6.340848 0.000000 6.035497 3.659645 4.979816 1.470345 3.700848 3.484639 2.465925 4.580158 2.910373 4.271907 4.456202 5.787443 3.305988 1.557701 7.034744 0.000000 6.684507 4.224626 6.803257 3.127700 1.266944 4.802692 2.477985 5.704119 1.386138 2.459992 4.903269 6.024200 3.708968 1.549199 7.245719 2.607090 0.000000 4.063398 3.912769 1.390434 3.752650 6.654035 1.277332 3.428473 1.364453 5.698174 6.986830 2.499057 3.762005 3.112683 4.422663 4.284210 4.126954 5.602046 0.000000 6.150054 6.056846 1.510919 4.595318 8.485113 2.799188 5.546136 3.660441 7.104710 8.307842 4.958677 6.103438 5.430838 6.169212 6.404892 5.303425 7.298796 2.467584 0.000000 6.928606 7.139727 2.497330 5.518376 9.348008 3.452374 6.411386 4.377241 7.800856 8.874833 5.608079 6.687555 6.352453 7.185917 6.675587 6.439440 8.155757 3.262786 1.511540 0.000000 7.509278 8.123738 3.313046 6.902929 10.677860 4.741815 7.638406 5.212746 9.198479 10.278938 6.530058 7.393369 7.419328 8.477326 7.170986 7.750637 9.506316 4.314878 2.541539 1.418371 0.000000 7.450090 7.465806 3.383598 5.322067 9.032722 3.381834 6.317180 4.777738 7.291532 8.206287 5.743773 6.935289 6.495181 7.107505 6.876556 6.460122 7.839514 3.633803 2.544043 1.418757 2.447595 0.000000 8.486909 9.246562 4.562945 7.909989 11.601505 5.698343 8.613155 6.221088 10.025822 10.999243 7.429879 8.232708 8.446999 9.525579 7.801136 8.872720 10.437600 5.388183 3.841156 2.457212 1.412128 2.827846 0.000000 8.436139 8.675014 4.614612 6.574813 10.107707 4.628183 7.466684 5.862338 8.310179 9.091379 6.750289 7.825444 7.648739 8.329830 7.533230 7.770262 8.945712 4.860216 3.841912 2.455849 2.824801 1.412409 2.448775 0.000000 8.913950 9.495788 5.099237 7.770231 11.344560 5.652976 8.539161 6.505877 9.631128 10.463978 7.529544 8.432043 8.550621 9.461893 7.971868 8.882897 10.188100 5.617505 4.349881 2.838344 2.447783 2.449624 1.414766 1.414629 0.000000 3.414261 3.337816 4.055919 4.590595 5.486505 2.815908 2.551986 2.116676 5.110506 6.209522 1.105875 2.202875 2.195608 4.027004 2.773045 4.698962 4.784850 2.765590 5.152327 5.563561 6.543651 5.430538 7.286548 6.306909 7.182978 0.000000 2.127239 2.902077 5.654998 6.412678 5.998331 5.063156 3.703841 3.390328 6.579868 7.658347 2.168045 1.109773 2.669493 4.934407 2.176718 5.958342 5.753794 4.618734 7.037234 7.642383 8.420629 7.782289 9.238211 8.661843 9.350977 2.585647 0.000000 5.286313 2.530052 6.045160 3.445042 2.575617 4.650286 2.096174 4.836555 3.345377 4.579277 4.151507 5.055553 2.624367 1.102736 6.498145 2.187670 2.147997 4.998763 6.801674 7.922429 9.150603 7.979938 10.263100 9.234650 10.302464 4.530719 4.858754 0.000000 4.807335 3.222214 4.520046 2.704049 3.700732 2.461462 1.024701 3.236871 2.953372 4.180473 2.530703 3.933329 2.050624 2.141769 4.909519 2.825272 2.743704 3.171468 5.218045 5.887858 7.153748 5.606976 8.019051 6.675936 7.811708 2.218944 4.031713 3.001804 0.000000 2.264953 3.381189 2.417455 5.380333 7.332145 3.245991 4.077638 1.027696 6.988722 8.318233 2.128150 2.490075 3.052661 5.203981 2.983894 5.270783 6.523085 2.079167 3.925489 4.682523 5.289101 5.317057 6.340224 6.364755 6.818928 2.940775 3.538069 5.401417 4.188573 0.000000 2.626306 4.957835 5.910207 8.129069 8.435338 6.061925 5.798975 4.005020 8.704002 9.781873 3.523933 2.160292 4.704934 7.156874 1.102551 7.917167 8.063521 5.278558 7.332779 7.616023 7.999589 7.890349 8.606100 8.506693 8.847838 3.807293 2.523373 7.187179 5.880733 3.729350 0.000000 3.394876 4.929723 5.484230 7.204667 7.610955 5.092077 4.997267 3.562349 7.582067 8.548368 2.879982 2.184062 4.238827 6.455643 1.104808 7.240072 7.156307 4.605809 6.744112 6.850276 7.405929 6.826469 7.894898 7.355873 7.873015 2.630625 2.505071 6.730843 4.804897 3.743605 1.792590 0.000000 2.707002 4.807626 4.336181 7.120591 8.315596 4.720202 5.279095 2.751032 8.121418 9.262719 2.829653 2.187740 4.295687 6.682787 1.103704 7.148671 7.691299 3.843396 5.688544 5.862594 6.221012 6.177725 6.833990 6.796490 7.104685 3.056932 3.103273 6.918634 5.175062 2.515794 1.786080 1.793299 0.000000 5.469291 3.243537 4.380307 2.131494 4.531443 3.401338 2.751072 4.118849 3.985019 5.366986 4.230067 5.468498 3.128638 2.184276 6.737150 1.107585 3.538920 3.719744 4.811825 6.102327 7.318195 6.363708 8.537800 7.734912 8.721405 4.704295 5.768169 2.456154 3.246633 4.643748 7.569663 7.102700 6.763424 0.000000 7.003881 4.488115 5.925395 2.069613 3.749583 4.499291 3.425397 5.662782 3.040218 4.212007 5.530938 6.815582 4.296383 2.198349 8.103541 1.102703 2.805985 5.172872 6.104493 7.265654 8.581489 7.272084 9.713128 8.577442 9.712866 5.768920 6.919727 2.582715 3.801060 6.313600 8.961116 8.308022 8.238713 1.798400 0.000000 1.004384 1.980351 4.809778 6.133271 6.509754 4.939040 3.935434 2.963801 7.034582 8.333453 2.576259 1.993599 2.571942 4.827780 3.276669 5.421118 6.105301 4.161523 6.253302 7.201781 7.896359 7.727152 8.966969 8.819668 9.389764 3.622892 2.341260 4.509400 4.557423 2.628682 3.533473 4.138981 3.619254 4.824676 6.317056 0.000000 6.461963 5.882358 2.127942 3.661768 7.772886 2.428010 5.078302 3.897710 6.253366 7.425328 4.998162 6.320476 5.210574 5.508548 6.803935 4.500467 6.547457 2.570957 1.102998 2.179560 3.426620 2.703401 4.606005 4.095168 4.872904 5.125667 7.143761 6.217512 4.727763 4.359901 7.787323 7.069640 6.227286 4.134428 5.221802 6.427524 0.000000 6.517227 6.499032 2.048863 5.264486 9.189490 3.753798 6.282407 4.295059 7.898811 9.137976 5.672032 6.698448 6.058775 6.794675 7.030309 5.816872 8.018094 3.262197 1.100902 2.180638 2.704568 3.427403 4.096357 4.604916 4.872923 6.015391 7.665324 7.316256 6.082002 4.339592 7.874520 7.493721 6.264255 5.173861 6.529319 6.582313 1.811121 0.000000 7.430014 5.284934 6.166364 1.920326 3.245051 3.984920 3.138890 5.679474 1.034913 2.115911 5.283715 6.706957 4.471727 2.581367 7.707757 2.501197 2.096721 5.102109 6.254591 6.937349 8.348459 6.428341 9.182651 7.478815 8.800838 4.974479 6.729654 3.599995 2.805559 6.611863 8.686246 7.546714 7.903454 3.551838 2.717924 7.004421 5.349834 7.044638 0.000000 5.942265 4.330538 3.667360 1.006625 4.912706 1.772362 2.707697 3.705917 3.381460 4.645399 3.928972 5.469504 3.485557 2.846978 6.369194 2.048646 3.666080 2.801045 3.750025 4.625579 6.004667 4.461447 7.006737 5.738687 6.895738 3.888230 5.895103 3.777529 2.355276 4.561728 7.392206 6.447990 6.263322 2.336156 2.905601 5.640907 2.906677 4.517793 2.560973 0.000000 7.412696 8.166447 3.356596 7.325053 11.086214 5.214714 7.977713 5.355033 9.743635 10.902978 6.767756 7.510450 7.615587 8.781555 7.325064 8.015068 9.933458 4.579481 2.744575 2.179519 1.096932 3.441185 2.178135 3.921733 3.441745 6.949680 8.579301 9.349896 7.618052 5.234978 8.065115 7.709554 6.332048 7.443658 8.829135 7.788112 3.752797 2.493398 8.906696 6.446698 0.000000 7.294548 6.953031 3.469907 4.394488 8.077205 2.742929 5.550949 4.566868 6.250084 7.128791 5.343087 6.678308 5.920222 6.255343 6.793767 5.623480 6.875169 3.359555 2.742931 2.175736 3.438026 1.095778 3.923568 2.182233 3.444987 4.952294 7.421247 7.191164 4.786593 5.273826 7.860145 6.681628 6.244761 5.670523 6.407043 7.469806 2.488364 3.749059 5.378033 3.584028 4.342601 0.000000 8.765874 6.717911 8.448903 4.662604 2.988798 6.129251 4.593575 7.471369 2.026746 1.030495 6.625922 7.761096 5.897340 4.223493 8.641904 4.925335 2.828784 7.202478 8.694904 9.157890 10.534648 8.416199 11.176937 9.206759 10.574883 6.054071 7.435505 4.961331 4.245304 8.433239 9.516516 8.205786 9.099604 5.980204 5.019332 8.393121 7.887728 9.588983 2.777440 5.132304 11.200242 7.357014 0.000000 9.283581 6.887914 8.870460 4.577763 2.708726 6.671421 4.982456 8.058141 2.023759 1.031259 7.315963 8.490585 6.298384 4.109871 9.563718 4.578998 2.663428 7.721805 9.042980 9.708512 11.118435 9.108501 11.895750 10.041715 11.407613 6.959025 8.178805 4.679148 4.891609 8.962032 10.422211 9.286007 9.996506 5.667868 4.303428 8.752213 8.133977 9.811196 2.793594 5.317693 11.694031 8.033392 1.686271 0.000000 9.096716 10.066758 5.361944 8.951371 12.626915 6.702456 9.580006 7.011670 11.097919 12.085856 8.253850 8.928983 9.325398 10.517668 8.393250 9.866598 11.473674 6.282429 4.717515 3.448521 2.177361 3.923369 1.095527 3.442079 2.180247 8.158333 9.963637 11.214769 9.019362 7.009339 9.109097 8.529835 7.371514 9.472968 10.709618 9.630282 5.558062 4.797589 10.260471 8.043552 2.507472 5.019091 12.255204 12.980414 0.000000 9.012959 9.119303 5.440276 6.767093 10.092976 5.030467 7.684489 6.439923 8.204556 8.832709 7.143002 8.253650 8.009844 8.527605 7.947292 8.048507 8.961472 5.465032 4.718912 3.447004 3.920334 2.176473 3.441899 1.095540 2.179793 6.551340 8.998023 9.496098 6.805215 7.049157 8.942206 7.626834 7.310119 8.157595 8.821603 9.386144 4.796137 5.556694 7.407944 6.000616 5.017264 2.512857 8.882048 9.812302 4.347926 0.000000 9.795003 10.470644 6.160464 8.731636 12.205606 6.634095 9.461835 7.456478 10.459222 11.210623 8.412716 9.253315 9.491681 10.415315 8.673294 9.883091 11.068605 6.629577 5.445649 3.934112 3.440754 3.442561 2.180368 2.180917 1.095770 7.993668 10.148660 11.278850 8.690480 7.766245 9.511253 8.493761 7.812565 9.765623 10.709472 10.320913 5.948676 5.948520 9.648453 7.871672 4.346879 4.351248 11.267037 12.177975 2.511577 2.511958 0.000000 C15H22N4O6 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 0 332.18369999999976 AuxInfo=1/0/N:15,25,23,24,21,22,16,19,12,20,14,11,17,13,18,10,7,8,9,4,1,5,2,6,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,13.3,14.3,15.3,22.1,23.1,24.1/rA:47OO1OOO1O1NNNNCCC3CCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s8;s1s11;s2s7s11;s7;s12;s4s14;s5s9s14;s3s6s8;s3;s19;s20;s20;s21;s22;s23s24;s11;s12;s14;s7;s8;s15;s15;s15;s16;s16;s1;s19;s19;s9;s4;s21;s22;s10;s10;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2635691 0.1198153 0.0933772 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= 18915 NPrTT= 96732 LenC2= 15542 LenP2D= 47170. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 1.12D-03 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 280 280 280 280 280 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1253.10190998503 -1252.81443394460 0.287476040431 -1253.43560889663 -0.621174952030 -1253.49300763637 -0.057398739739 -1253.61061759553 -0.117609959165 -1253.62335356888 -0.012735973347 -1253.62612489973 -0.002771330846 -1253.62628493260 -0.000160032878 -1253.62632139670 -0.000036464091 -1253.62652838329 -0.000206986597 -1253.62653155530 -0.000003172008 -1253.62653049015 0.000001065154 -1253.62653280347 -0.000002313319 -1253.62653302700 -0.000000223531 -1253.62653303273 -0.000000005729 -1253.62653303298 -0.000000000255 -1253.62653303301 -0.000000000025 -1253.62653303300 0.000000000008 -1253.62653303 18 1.247825831007e+03 -7.475770073106e+03 2.702071744759e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281968 IEndB= 281968 NGot= 402653184 MDV= 402474587 LenX= 402474587 LenY= 402387710 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652416 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= 690000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.88D-14 1.00D-09 XBig12= 3.26D+02 6.43D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.88D-14 1.00D-09 XBig12= 1.49D+02 2.71D+00. 141 vectors produced by pass 2 Test12= 1.88D-14 1.00D-09 XBig12= 4.04D-01 4.98D-02. 141 vectors produced by pass 3 Test12= 1.88D-14 1.00D-09 XBig12= 1.94D-04 9.98D-04. 101 vectors produced by pass 4 Test12= 1.88D-14 1.00D-09 XBig12= 2.09D-08 1.41D-05. 8 vectors produced by pass 5 Test12= 1.88D-14 1.00D-09 XBig12= 2.29D-12 1.31D-07. 3 vectors produced by pass 6 Test12= 1.88D-14 1.00D-09 XBig12= 9.78D-16 1.91D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 676 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 250.606 7.819 206.659 4.901 -20.990 175.037 398.257 9.739 364.143 8.597 -81.929 324.487 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7628.700S Fri Mar 2 11:43:50 2018 -18.82182 -18.77786 -18.76914 -18.76315 -18.76176 -18.73936 -14.05577 -14.05373 -14.04458 -14.01824 -10.07489 -10.02570 -10.00408 -9.97832 -9.97450 -9.97414 -9.96375 -9.96255 -9.93027 -9.92146 -9.92112 -9.92016 -9.91933 -9.91864 -9.89855 -1.03156 -0.97621 -0.95818 -0.94958 -0.93691 -0.93321 -0.88866 -0.88108 -0.87033 -0.79234 -0.74990 -0.73484 -0.71415 -0.69823 -0.68813 -0.66735 -0.64203 -0.60906 -0.57516 -0.56199 -0.55940 -0.55402 -0.54451 -0.54128 -0.51142 -0.50066 -0.49338 -0.47823 -0.47514 -0.46770 -0.46010 -0.45667 -0.44088 -0.43650 -0.42675 -0.42106 -0.42003 -0.41061 -0.40708 -0.39400 -0.39033 -0.38693 -0.38420 -0.37953 -0.36998 -0.36383 -0.35562 -0.34994 -0.34413 -0.34079 -0.33846 -0.33218 -0.32785 -0.32432 -0.30982 -0.29472 -0.29232 -0.27315 -0.26702 -0.26419 -0.25333 -0.23982 -0.23943 -0.23875 -0.23396 -0.22874 -0.22294 -0.20873 -0.20400 -0.06414 -0.05810 -0.05132 -0.04054 -0.03393 0.02723 0.04140 0.05435 0.05635 0.06707 0.07268 0.07978 0.08706 0.08913 0.09137 0.09393 0.10613 0.11378 0.11885 0.12078 0.12404 0.12556 0.12713 0.12802 0.13384 0.14174 0.14331 0.14419 0.14813 0.14854 0.15804 0.16280 0.16423 0.17212 0.17798 0.18577 0.18978 0.19402 0.20601 0.20880 0.20959 0.21872 0.22026 0.23061 0.23901 0.24452 0.25282 0.25834 0.26444 0.26756 0.27620 0.27858 0.28056 0.28854 0.30031 0.30296 0.30681 0.31324 0.32500 0.32913 0.32990 0.33615 0.34305 0.34521 0.34959 0.35508 0.35848 0.36519 0.36613 0.37249 0.37749 0.38469 0.38655 0.38836 0.39642 0.40142 0.40817 0.41425 0.42417 0.42989 0.43504 0.44221 0.45019 0.45716 0.46696 0.47285 0.47776 0.48154 0.48549 0.49456 0.49919 0.50992 0.51258 0.51858 0.53294 0.54412 0.58324 0.59240 0.59546 0.60449 0.61180 0.61603 0.63238 0.64232 0.65051 0.66399 0.66705 0.67334 0.68387 0.71149 0.71559 0.73798 0.74394 0.75554 0.76883 0.77499 0.79698 0.80126 0.81682 0.83007 0.83710 0.84272 0.85970 0.86743 0.86861 0.87661 0.89834 0.90009 0.90356 0.92113 0.92451 0.93409 0.94055 0.95652 0.95815 0.97202 0.97532 0.98628 0.99617 0.99879 1.01376 1.02740 1.02784 1.04870 1.05166 1.07141 1.08267 1.08522 1.09520 1.10371 1.12168 1.12823 1.14588 1.15479 1.17801 1.18899 1.20287 1.22243 1.23812 1.24890 1.28016 1.30994 1.31989 1.33885 1.38364 1.40411 1.46146 1.48338 1.55673 1.64892 1.68196 1.68362 1.69459 1.71789 1.73389 22.28380 22.33744 22.41510 22.45399 22.50649 22.52113 22.53947 22.54231 22.58115 22.60221 22.61883 22.62977 22.64067 22.65785 22.76134 31.39990 31.46273 31.46733 31.49875 41.49721 41.50410 41.51062 41.52468 41.54011 41.55256 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 O O O O O O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.465823 -0.288110 -0.264279 -0.483196 -0.249313 -0.382327 -0.343651 -0.357609 -0.367417 -0.505306 -0.271709 -0.102109 0.257995 -0.201208 -0.692947 -0.375957 0.158089 0.346985 -0.479191 0.467688 -0.372938 -0.366101 -0.224528 -0.226421 -0.229708 0.260756 0.228024 0.278667 0.335641 0.365273 0.248665 0.206723 0.227462 0.228171 0.240582 0.378004 0.238991 0.230390 0.373270 0.385545 0.236352 0.258028 0.298813 0.305209 0.230701 0.230960 0.232865 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 O O O O O O N N N N C C C C C C C C C C C C C C C -0.087820 -0.288110 -0.264279 -0.097650 -0.249313 -0.382327 -0.008010 0.007664 0.005854 0.098716 -0.010953 0.125914 0.257995 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