Gaussian 09 GINC-KIMIK2079 CBGUSER 000272844 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 260.20209999999986 0 1 AuxInfo=1/0/N:20,21,16,18,17,19,7,12,14,13,15,5,6,8,9,10,11,3,4,1,2/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,16.3,17.3/rA:43OOCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s1s3;s2s4;s3;s4;s10;s11;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s15;s1;s2;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31862.inp" -scrdir="/scratch/" chk=000272844.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 000272844 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 8 36 9 37 4 5 8 10 6 9 11 7 22 23 7 24 25 26 27 28 29 30 31 12 14 13 15 16 32 17 33 18 34 19 35 20 38 21 39 20 40 21 41 42 43 1.4327 0.9819 1.4324 0.982 1.582 1.5533 1.5563 1.5199 1.5549 1.5488 1.5278 1.5373 1.1062 1.106 1.5382 1.1027 1.1056 1.1027 1.1046 1.1069 1.104 1.1062 1.1065 1.4033 1.4062 1.4035 1.4069 1.3971 1.093 1.3983 1.0896 1.3968 1.0896 1.3961 1.0911 1.3976 1.0891 1.3967 1.0889 1.398 1.089 1.3982 1.089 1.0878 1.0876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 4 4 4 5 5 8 3 3 3 6 6 9 3 3 3 7 7 22 4 4 4 7 7 24 5 5 5 6 6 26 1 1 1 3 3 28 2 2 2 4 4 30 3 3 12 4 4 13 10 10 16 11 11 17 10 10 18 11 11 19 12 12 20 13 13 21 14 14 20 15 15 21 16 16 18 17 17 19 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 36 37 5 8 10 8 10 10 6 9 11 9 11 11 7 22 23 22 23 23 7 24 25 24 25 25 6 26 27 26 27 27 3 28 29 28 29 29 4 30 31 30 31 31 12 14 14 13 15 15 16 32 32 17 33 33 18 34 34 19 35 35 20 38 38 21 39 39 20 40 40 21 41 41 18 42 42 19 43 43 110.3382 110.5921 103.0071 111.4025 112.1225 106.6572 114.2518 109.1928 103.8576 112.5682 109.6225 108.681 112.1119 109.9045 106.3355 110.6393 111.0737 111.9021 110.5315 106.4316 107.5054 111.4429 110.4098 112.3018 110.7116 104.5029 106.8869 111.0888 110.7946 111.5992 110.6958 105.8413 111.1194 102.6008 108.3998 111.688 112.7961 109.7189 111.657 108.7559 101.8548 112.0009 112.6822 109.3779 121.4936 120.0578 118.4472 121.4031 120.3594 118.2305 120.8294 119.7524 119.4125 120.8437 120.428 118.7278 120.7517 120.2319 119.0164 120.9455 120.1539 118.8859 120.2377 119.7532 120.0087 120.3632 119.6755 119.9613 120.2545 119.7987 119.9468 120.2479 119.7636 119.9875 119.477 120.2664 120.2562 119.358 120.3551 120.2861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 36 36 36 37 37 37 5 5 5 8 8 8 10 10 10 4 4 4 8 8 8 10 10 10 4 4 4 5 5 5 10 10 10 4 4 5 5 8 8 3 3 3 9 9 9 11 11 11 3 3 3 6 6 6 11 11 11 3 3 6 6 9 9 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 3 3 14 14 3 3 12 12 4 4 15 15 4 4 13 13 10 10 32 32 11 11 33 33 10 10 34 34 11 11 35 35 12 12 38 38 13 13 39 39 14 14 40 40 15 15 41 41 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 8 8 8 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 3 28 29 4 30 31 6 9 11 6 9 11 6 9 11 7 22 23 7 22 23 7 22 23 1 28 29 1 28 29 1 28 29 12 14 12 14 12 14 7 24 25 7 24 25 7 24 25 2 30 31 2 30 31 2 30 31 13 15 13 15 13 15 6 26 27 6 26 27 6 26 27 5 26 27 5 26 27 5 26 27 16 32 16 32 18 34 18 34 17 33 17 33 19 35 19 35 20 38 20 38 21 39 21 39 20 40 20 40 21 41 21 41 18 42 18 42 19 43 19 43 16 42 16 42 17 43 17 43 57.1619 176.6526 -67.325 -53.4376 70.6539 -173.9217 34.2993 151.6725 -85.6715 -79.6873 37.6859 160.3419 157.5957 -85.0311 37.625 -33.024 -154.744 87.2816 84.3661 -37.3539 -155.3283 -154.8932 83.3868 -34.5876 170.7768 56.867 -67.2597 59.0857 -54.8241 -178.9508 -64.8404 -178.7501 57.1231 -98.504 81.063 18.2148 -162.2182 137.5365 -42.8965 -23.414 -146.8758 97.4523 -143.459 93.0792 -22.5927 94.8529 -28.6089 -144.2808 -174.2898 63.4633 -60.3661 -59.8133 177.9398 54.1104 63.2128 -59.0341 177.1365 88.6706 -90.3497 -26.1211 154.8585 -147.1057 33.8739 18.9306 140.8946 -101.7566 139.8425 -98.1935 19.1553 -101.725 20.239 137.5878 3.1802 -118.4622 123.9304 126.1151 4.4727 -113.1347 -117.496 120.8616 3.2542 -179.9063 0.965 0.5199 -178.6088 179.9023 -0.0644 -0.5176 179.5157 179.8626 -0.3956 -1.0968 178.6449 -179.8281 1.5784 1.1209 -177.4725 -0.143 -179.9032 178.9885 -0.7716 0.3057 -179.7555 -179.4404 0.4984 0.1387 -179.8989 -179.8943 0.0681 -0.3514 -179.9905 178.2595 -1.3795 -0.2463 179.9512 179.5132 -0.2892 0.4883 -179.8266 -179.4504 0.2347 0.2481 -179.9494 -179.7142 0.0883 -0.465 179.8497 179.1732 -0.5121 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 258 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 43 43 43 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= 14535 NPrTT= 73660 LenC2= 13594 LenP2D= 44604. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 6.23D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00283 0.00361 0.00436 0.00568 0.00660 0.01210 0.01245 0.01276 0.01414 0.01533 0.01934 0.02033 0.02040 0.02070 0.02079 0.02085 0.02106 0.02109 0.02114 0.02120 0.02123 0.02123 0.02124 0.02125 0.02127 0.02129 0.02286 0.02387 0.03959 0.04668 0.04723 0.04798 0.04864 0.05003 0.05081 0.05366 0.05403 0.05572 0.05732 0.06016 0.06606 0.06781 0.07155 0.07231 0.07500 0.08987 0.09321 0.09989 0.11612 0.11844 0.12011 0.13555 0.13927 0.14362 0.15560 0.15843 0.15960 0.16000 0.16000 0.16000 0.16000 0.16005 0.16006 0.16020 0.16036 0.16115 0.16331 0.19306 0.21882 0.21962 0.22000 0.22004 0.22034 0.22283 0.23316 0.23602 0.24266 0.25359 0.25789 0.26977 0.27035 0.27893 0.28287 0.28702 0.30171 0.30990 0.32082 0.32889 0.32983 0.33014 0.33043 0.33135 0.33176 0.33342 0.33405 0.33611 0.33924 0.34624 0.34769 0.34875 0.34915 0.34928 0.34933 0.34941 0.35058 0.35087 0.35663 0.39801 0.40446 0.41417 0.41584 0.41683 0.41956 0.44468 0.45260 0.45435 0.45519 0.45791 0.46023 0.46136 0.46298 0.50790 0.51013 RFO step: Lambda=-2.98588247D-07. 1 2 3 0.00152261 0.00000154 0.00000000 0.00000113 0.00000005 0.00000005 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 2.77327 1.87627 2.77454 1.87666 3.05673 2.94301 2.95997 2.92027 2.96216 2.93828 2.92747 2.93668 2.08614 2.08391 2.95412 2.08318 2.08755 2.08902 2.08770 2.08037 2.09321 2.09834 2.08190 2.68437 2.69355 2.68515 2.69095 2.66853 2.06620 2.66997 2.06813 2.66992 2.07125 2.66833 2.07043 2.66949 2.07094 2.66938 2.07133 2.66944 2.07119 2.66968 2.07082 2.07039 2.07038 1.88583 1.88536 1.77037 1.92700 1.99304 1.86977 2.00009 1.89767 1.77996 1.97413 1.92316 1.92106 1.95298 1.91038 1.84197 1.92765 1.93209 1.97237 1.90520 1.88489 1.87382 1.94604 1.90167 1.97053 1.92539 1.84607 1.84812 1.93434 1.93606 1.95793 1.93179 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0.00018 0.00034 0.00045 -0.00117 -0.00078 -0.00075 -0.00116 -0.00077 -0.00074 -0.00105 -0.00067 -0.00063 0.00064 0.00084 0.00053 0.00073 0.00042 0.00061 0.00001 0.00007 0.00002 0.00013 0.00019 0.00014 -0.00001 0.00005 0.00000 0.00103 0.00073 0.00089 0.00090 0.00060 0.00076 0.00118 0.00089 0.00104 0.00022 0.00031 0.00026 0.00035 0.00004 0.00013 0.00002 0.00001 -0.00003 -0.00028 -0.00029 -0.00034 -0.00020 -0.00021 -0.00026 0.00003 -0.00003 0.00003 0.00002 -0.00005 0.00002 -0.00005 -0.00011 -0.00005 0.00011 0.00028 -0.00008 0.00009 -0.00011 -0.00009 0.00007 0.00010 0.00019 0.00039 0.00011 0.00031 -0.00018 0.00014 -0.00010 0.00022 0.00008 0.00007 -0.00009 -0.00010 -0.00003 0.00009 -0.00023 -0.00011 -0.00006 0.00000 -0.00009 -0.00002 0.00001 0.00022 -0.00030 -0.00009 -0.00007 -0.00018 -0.00006 -0.00017 -0.00006 0.00006 -0.00018 -0.00006 0.00006 0.00017 -0.00001 0.00010 0.00006 -0.00005 -0.00015 -0.00026 0.00018 0.00006 0.00010 0.00005 0.00019 0.00000 -0.00005 -0.00001 -0.00003 0.00004 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0.00007 0.00002 0.00006 0.00001 -0.00002 0.00013 -0.00016 -0.00002 2.77344 1.87633 2.77464 1.87670 3.05692 2.94301 2.95992 2.92026 2.96213 2.93832 2.92745 2.93674 2.08620 2.08384 2.95414 2.08319 2.08756 2.08906 2.08767 2.08032 2.09322 2.09835 2.08192 2.68435 2.69357 2.68516 2.69095 2.66853 2.06620 2.66999 2.06810 2.66996 2.07127 2.66831 2.07047 2.66950 2.07095 2.66937 2.07133 2.66942 2.07119 2.66967 2.07082 2.07039 2.07039 1.88590 1.88550 1.77023 1.92694 1.99300 1.86977 2.00012 1.89786 1.77982 1.97407 1.92293 1.92120 1.95335 1.91031 1.84196 1.92768 1.93206 1.97252 1.90502 1.88493 1.87382 1.94614 1.90166 1.97055 1.92522 1.84613 1.84806 1.93448 1.93596 1.95798 1.93174 1.85722 1.95138 1.82035 1.91867 1.93244 1.95325 1.88205 1.96108 1.92681 1.81305 1.94510 1.92627 1.88583 2.13404 2.10754 2.04153 2.12957 2.10992 2.04364 2.12257 2.09411 2.06650 2.12191 2.09372 2.06753 2.12427 2.09773 2.06119 2.12268 2.09563 2.06468 2.10327 2.08510 2.09481 2.10152 2.08625 2.09540 2.09888 2.08704 2.09726 2.10009 2.08560 2.09747 2.07581 2.10380 2.10356 2.07649 2.10312 2.10358 1.01911 3.10802 -1.16142 -0.95806 1.22508 -3.04015 0.70623 2.76861 -1.37034 -1.27151 0.79087 2.93510 2.86702 -1.35379 0.79044 -0.69210 -2.82951 1.36688 1.32820 -0.80921 -2.89601 -2.84803 1.29775 -0.78905 3.05498 1.03331 -1.06699 1.14168 -0.87999 -2.98029 -1.02898 -3.05065 1.13224 -1.68048 1.44814 0.35095 -2.80362 2.44233 -0.71224 -0.47074 -2.63771 1.61428 -2.57051 1.54571 -0.48550 1.58414 -0.58282 -2.61403 3.12818 0.95511 -1.14036 -1.17690 2.93321 0.83774 0.97697 -1.19611 2.99161 1.60321 -1.52725 -0.36404 2.78868 -2.49880 0.65393 0.40805 2.53552 -1.68854 2.51645 -1.63927 0.41986 -1.66899 0.45849 2.51761 0.05422 -2.05811 2.15356 2.20626 0.09393 -1.97758 -2.01565 2.15520 0.08369 3.12091 -0.01645 -0.00817 3.13765 -3.12119 0.02190 0.00809 -3.13200 -3.12875 0.02085 0.00212 -3.13147 3.13595 0.01540 0.00496 -3.11559 0.00247 -3.13819 3.13990 -0.00075 -0.00663 3.14149 3.12708 -0.00800 -0.00229 3.14152 3.13783 -0.00154 -0.00759 3.14078 3.11332 -0.02150 0.00364 3.13975 -3.13890 -0.00278 0.00399 -3.13526 3.13903 -0.00022 -0.00371 -3.13983 3.13564 -0.00047 0.00297 -3.14096 3.13774 -0.00619 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000114 0.000021 0.008303 0.001523 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.122501e-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 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 8 36 9 37 4 5 8 10 6 9 11 7 22 23 7 24 25 26 27 28 29 30 31 12 14 13 15 16 32 17 33 18 34 19 35 20 38 21 39 20 40 21 41 42 43 1.4675 0.9929 1.4682 0.9931 1.6176 1.5574 1.5664 1.5453 1.5675 1.5549 1.5491 1.554 1.1039 1.1028 1.5633 1.1024 1.1047 1.1055 1.1048 1.1009 1.1077 1.1104 1.1017 1.4205 1.4254 1.4209 1.424 1.4121 1.0934 1.4129 1.0944 1.4129 1.0961 1.412 1.0956 1.4126 1.0959 1.4126 1.0961 1.4126 1.096 1.4127 1.0958 1.0956 1.0956 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 8 9 4 4 4 5 5 8 3 3 3 6 6 9 3 3 3 7 7 22 4 4 4 7 7 24 5 5 5 6 6 26 1 1 1 3 3 28 2 2 2 4 4 30 3 3 12 4 4 13 10 10 16 11 11 17 10 10 18 11 11 19 12 12 20 13 13 21 14 14 20 15 15 21 16 16 18 17 17 19 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 36 37 5 8 10 8 10 10 6 9 11 9 11 11 7 22 23 22 23 23 7 24 25 24 25 25 6 26 27 26 27 27 3 28 29 28 29 29 4 30 31 30 31 31 12 14 14 13 15 15 16 32 32 17 33 33 18 34 34 19 35 35 20 38 38 21 39 39 20 40 40 21 41 41 18 42 42 19 43 43 108.0502 108.023 101.4348 110.409 114.193 107.13 114.5968 108.7282 101.9841 113.109 110.189 110.0687 111.8977 109.4569 105.5371 110.4464 110.7008 113.0085 109.16 107.9962 107.362 111.5 108.9575 112.903 110.3166 105.7723 105.8894 110.8295 110.9278 112.1814 110.6832 106.4099 111.8015 104.3091 109.9168 110.7292 111.9074 107.8414 112.35 110.3863 103.8851 111.4545 110.3754 108.0518 122.2733 120.7494 116.9737 122.0034 120.8998 117.0943 121.6132 119.9848 118.4016 121.5758 119.9608 118.4619 121.7095 120.1913 118.0992 121.6189 120.0743 118.2963 120.5072 119.4679 120.0249 120.408 119.5339 120.0571 120.2575 119.5789 120.1635 120.3266 119.4947 120.1777 118.9367 120.5385 120.524 118.9747 120.4976 120.5276 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D120 D121 D122 D123 D124 D125 D126 D127 D128 36 36 36 37 37 37 5 5 5 8 8 8 10 10 10 4 4 4 8 8 8 10 10 10 4 4 4 5 5 5 10 10 10 4 4 5 5 8 8 3 3 3 9 9 9 11 11 11 3 3 3 6 6 6 11 11 11 3 3 6 6 9 9 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 3 3 14 14 3 3 12 12 4 4 15 15 4 4 13 13 10 10 32 32 11 11 33 33 10 10 34 34 11 11 35 35 12 12 38 38 13 13 39 39 14 14 40 40 15 15 41 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 8 8 8 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 3 28 29 4 30 31 6 9 11 6 9 11 6 9 11 7 22 23 7 22 23 7 22 23 1 28 29 1 28 29 1 28 29 12 14 12 14 12 14 7 24 25 7 24 25 7 24 25 2 30 31 2 30 31 2 30 31 13 15 13 15 13 15 6 26 27 6 26 27 6 26 27 5 26 27 5 26 27 5 26 27 16 32 16 32 18 34 18 34 17 33 17 33 19 35 19 35 20 38 20 38 21 39 21 39 20 40 20 40 21 41 21 41 18 42 18 42 19 43 19 43 16 42 16 42 17 43 17 58.3996 178.099 -66.5142 -54.8836 70.1943 -174.1858 40.4397 158.6022 -78.525 -72.8819 45.2806 168.1534 164.2483 -77.5892 45.2836 -39.6393 -162.0932 78.3447 76.1229 -46.331 -165.8931 -163.173 74.3731 -45.1889 175.1727 59.3239 -61.0261 65.5377 -50.3112 -170.6612 -58.8227 -174.6715 64.9785 -96.3498 82.9329 20.0538 -160.6634 139.8716 -40.8456 -26.9449 -151.0976 92.53 -147.257 88.5903 -27.7822 90.8017 -33.3511 -149.7235 179.0847 54.5947 -65.4801 -67.5719 167.9382 47.8634 55.8067 -68.6833 171.2419 91.8363 -87.5667 -20.8843 159.7127 -143.1758 37.4212 23.38 145.2698 -96.7542 144.1757 -93.9345 24.0416 -95.6331 26.2566 144.2327 3.0877 -117.9313 123.3815 126.3826 5.3636 -113.3236 -115.5136 123.4674 4.7802 178.8302 -0.9282 -0.4781 179.7635 -178.8465 1.2386 0.473 -179.4419 -179.2892 1.1713 0.1354 -179.4041 179.696 0.8958 0.2646 -178.5355 0.1456 -179.8027 179.9077 -0.0407 -0.3813 179.9941 179.1649 -0.4596 -0.134 179.9933 179.7826 -0.0901 -0.4227 179.9572 178.398 -1.222 0.2116 179.8947 -179.8403 -0.1572 0.2224 -179.6349 179.845 -0.0123 -0.2165 -179.8997 179.6554 -0.0278 0.1713 -179.9714 179.7888 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 260.20209999999986 AuxInfo=1/0/N:20,21,16,18,17,19,7,12,14,13,15,5,6,8,9,10,11,3,4,1,2/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,16.3,17.3/rA:43OOCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s1s3;s2s4;s3;s4;s10;s11;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s15;s1;s2;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.676361 0.000000 2.465998 3.870868 0.000000 3.855225 2.467374 1.582006 0.000000 2.880251 4.845773 1.553278 2.453885 0.000000 4.303232 2.933058 2.469566 1.554893 2.470449 0.000000 3.831645 4.426224 2.473664 2.494542 1.537258 1.538235 0.000000 1.432663 4.246090 1.556255 2.592591 2.494075 3.155530 3.143352 0.000000 4.312508 1.432406 2.604248 1.548773 3.811436 2.521718 3.752558 2.897619 0.000000 2.971746 4.630939 1.519931 2.573708 2.581145 3.817940 3.822417 2.507460 3.351857 0.000000 4.998888 2.976462 2.541683 1.527771 3.163691 2.557372 3.350924 3.897281 2.518716 2.821184 0.000000 3.882310 5.672542 2.551104 3.494869 2.928517 4.565342 4.295794 3.718915 4.535287 1.403345 3.244239 0.000000 5.783328 4.008381 3.370273 2.557039 3.359586 2.915780 3.354060 4.838323 3.774797 3.689247 1.403506 3.651563 0.000000 3.366676 4.777259 2.535489 3.320772 3.868100 4.738248 4.998386 2.916437 3.484271 1.406212 3.594158 2.413889 4.708783 0.000000 5.667189 3.236325 3.374865 2.546768 4.315295 3.832826 4.705055 4.586401 2.882747 3.097538 1.406864 3.483286 2.411865 3.380526 0.000000 4.863247 6.644775 3.836217 4.699555 4.313830 5.893846 5.691230 4.840376 5.540606 2.435362 4.244330 1.397138 4.643263 2.789464 4.071393 0.000000 6.987760 4.966180 4.592807 3.844267 4.592683 4.290700 4.690432 6.104033 4.891382 4.574737 2.436682 4.231363 1.398297 5.473655 2.786255 4.892187 0.000000 4.461968 5.898331 3.825440 4.571128 4.999350 6.028420 6.238387 4.254348 4.718399 2.436603 4.517171 2.789113 5.513437 1.396774 3.983506 2.414629 5.999234 0.000000 6.890951 4.365814 4.595537 3.836788 5.331432 4.959084 5.734351 5.905254 4.239931 4.112174 2.438951 4.087447 2.789049 4.383048 1.396130 4.353891 2.412573 4.632402 0.000000 5.110266 6.748837 4.340004 5.147522 5.184555 6.524895 6.534785 5.061646 5.623058 2.820150 4.797964 2.423213 5.492122 2.423410 4.301200 1.397606 5.748401 1.397962 4.624376 0.000000 7.481820 5.119387 5.105203 4.351618 5.454442 5.149807 5.735437 6.565077 5.085027 4.761058 2.823894 4.435707 2.424977 5.345627 2.422942 4.766218 1.396725 5.622960 1.398158 5.361521 0.000000 2.376810 5.729418 2.201746 3.408894 1.106211 3.357597 2.203527 2.559203 4.597971 3.041998 4.226689 3.330595 4.437884 4.218914 5.294387 4.611644 5.619333 5.288873 6.317194 5.455602 6.464490 0.000000 3.716069 5.366587 2.207109 2.934709 1.105999 3.079807 2.186091 3.439528 4.423824 2.694940 3.098028 2.494876 2.941307 4.097115 4.194643 3.818171 3.964951 5.014026 4.966503 4.908492 4.879419 1.771751 0.000000 5.386048 2.996564 3.393263 2.210699 3.278585 1.102681 2.206676 4.234760 3.064356 4.575917 2.631083 5.155351 2.621185 5.507887 3.893711 6.431287 3.856952 6.716902 4.812788 7.122285 4.803112 4.235537 3.618745 0.000000 4.399777 2.790852 3.037290 2.199782 3.206592 1.105597 2.188936 3.198446 2.521055 4.466730 3.433136 5.405582 3.956158 5.188469 4.551560 6.719788 5.304281 6.545953 5.761048 7.215578 6.080790 3.883091 4.008315 1.746098 0.000000 4.794413 5.076277 3.358793 3.242876 2.190647 2.197922 1.102687 4.207876 4.593423 4.527489 3.703206 4.717759 3.263967 5.803065 5.101964 6.074046 4.446736 6.950612 5.928624 7.071597 5.664723 2.814201 2.350094 2.363950 2.943013 0.000000 3.742520 4.945375 3.084576 3.274057 2.188352 2.187961 1.104568 3.234495 4.267486 4.514542 4.354190 5.096586 4.446403 5.590346 5.669283 6.487139 5.786957 6.881586 6.771246 7.270497 6.827856 2.366972 3.014669 2.906109 2.320349 1.760952 0.000000 1.992427 4.211129 2.218214 2.834825 2.705490 2.849220 2.821199 1.106936 3.073393 3.485246 4.306024 4.621691 5.128623 3.984192 5.178617 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4.899120 5.447492 4.758933 6.171804 6.003884 6.752876 6.748279 4.931787 4.848930 3.460208 4.668051 3.907872 5.054256 2.172158 4.715624 3.431770 5.100843 1.095829 4.937740 2.180155 7.069953 5.667588 5.924960 6.765665 6.982665 7.774631 7.409579 6.683990 4.540468 6.022972 4.940022 5.001991 5.585839 2.471009 7.354480 4.056759 5.021647 4.344253 5.656385 0.000000 6.085338 7.673564 5.514551 6.334911 6.339446 7.748443 7.753266 6.197720 6.630656 3.969459 6.029459 3.447079 6.841784 3.445468 5.327274 2.183732 7.030935 2.183554 5.570651 1.095602 6.451485 6.460325 6.095197 8.401168 8.330891 8.335857 8.405496 7.276459 6.140208 5.813235 7.252525 4.332941 7.582773 4.332063 4.913913 5.185846 7.437015 2.517694 7.872014 2.519784 5.391045 0.000000 8.659497 6.050364 6.254581 5.516580 6.376985 6.282852 6.746604 7.763611 6.206608 5.963833 3.967513 5.433616 3.446596 6.673258 3.445404 5.692898 2.183241 6.890533 2.183703 6.437096 1.095599 7.296337 5.574851 5.909829 7.248793 6.566443 7.849922 8.229649 8.015432 6.204820 7.278057 5.174667 4.334326 7.332587 4.333135 8.462282 5.134459 5.647476 2.517595 7.669444 2.520109 6.929259 0.000000 0.3737370 0.3276846 0.2428598 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= 247 247 248 248 248 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 14535 NPrTT= 73660 LenC2= 13543 LenP2D= 44229. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 7.23D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 250 250 250 250 250 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -886.081633723154 -886.191462265203 -0.109828542049 -886.429414554887 -0.237952289684 -886.437317860339 -0.007903305452 -886.445021475831 -0.007703615492 -886.445720548395 -0.000699072564 -886.445762871613 -0.000042323219 -886.445771422453 -0.000008550840 -886.445816015525 -0.000044593071 -886.445819039865 -0.000003024340 -886.445817897528 0.000001142337 -886.445819384419 -0.000001486892 -886.445819398374 -0.000000013954 -886.445819399220 -0.000000000846 -886.445819399525 -0.000000000305 -886.445819399578 -0.000000000054 -886.445819399556 0.000000000022 -886.445819400 17 8.827690863937e+02 -5.613831561365e+03 2.069388818654e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215232 IEndB= 215232 NGot= 402653184 MDV= 402519363 LenX= 402519363 LenY= 402454406 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. -4.89058244e-02 1.23187480e+00 -4.35756775e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.019311780 -0.009855418 -0.010298484 -0.020619314 -0.008642934 0.009923550 0.000357392 -0.008088992 -0.004044095 -0.000502388 -0.007578777 0.008244070 0.004287146 0.003666904 -0.007184119 -0.008397062 -0.005142984 0.004397974 -0.000053324 -0.008342620 -0.007823091 -0.007118439 -0.005927786 0.003244176 0.008473688 -0.001489724 0.001721884 0.001746193 -0.008459289 -0.002487257 0.000798226 -0.008387788 0.004132388 -0.002060394 0.000193269 -0.008132106 -0.001436164 -0.004099362 -0.006160426 0.001790659 -0.002033530 0.004869107 0.001995031 0.001456640 0.006615027 -0.000491591 0.005551931 -0.007924969 -0.003780278 0.000155693 -0.009409407 0.003646422 0.003278796 0.009458432 0.000352172 0.007726211 0.006354173 0.004282305 0.009460123 0.001161085 -0.004364746 0.008994541 -0.001872889 -0.000238567 0.001936354 0.001551134 -0.002545555 -0.004061945 0.001619018 -0.000119724 0.000779671 0.000327345 0.001924711 0.001434339 0.001192209 -0.000523181 0.000217662 -0.002403245 0.000386775 -0.000400722 0.000078177 -0.003804685 0.004091404 0.003493901 -0.005481753 -0.001628544 0.002932544 0.006609716 -0.001194156 0.000584496 0.004347365 0.004367874 -0.004489389 0.001988832 0.002502731 -0.000014520 -0.000783972 -0.003029794 -0.001386568 0.000749042 -0.001353806 0.003319690 -0.000273939 0.000762042 0.001779864 0.002982401 0.007937372 0.000889508 -0.003178548 0.007307345 -0.002931497 0.000195422 0.002913227 -0.003603675 -0.002396023 0.000443382 -0.004356841 0.001875777 0.001366076 0.004327534 0.000228552 0.003573930 0.003109333 0.002473599 0.004852625 0.000504140 -0.002633559 0.004748028 -0.001308181 0.020619314 0.005177867 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -886.457273842389 -886.457293229291 -0.000019386901 -886.457292444746 0.000000784545 -886.457293546613 -0.000001101867 -886.457293555817 -0.000000009204 -886.457293564370 -0.000000008552 -886.457293564834 -0.000000000465 -886.457293564958 -0.000000000123 -886.457293564918 0.000000000040 -886.457293565 9 8.818243263812e+02 -5.558766866288e+03 2.042365028802e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215232 IEndB= 215232 NGot= 402653184 MDV= 402519363 LenX= 402519363 LenY= 402454406 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 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 -18.755385 -18.751979 -9.943065 -9.941309 -9.927175 -9.926675 -9.923119 -9.920767 -9.914073 -9.912649 -9.912321 -9.911995 -9.911575 -9.911118 -9.910792 -9.908568 -9.908437 -9.908289 -9.893686 -9.892376 -9.888642 -0.923841 -0.920337 -0.796769 -0.780849 -0.763481 -0.700247 -0.693523 -0.681207 -0.678353 -0.659114 -0.647853 -0.605478 -0.589699 -0.557079 -0.552899 -0.547984 -0.536775 -0.504267 -0.497283 -0.477125 -0.456952 -0.446350 -0.439972 -0.429916 -0.426326 -0.409046 -0.405636 -0.401945 -0.399563 -0.392954 -0.381945 -0.380307 -0.372146 -0.362617 -0.353056 -0.343754 -0.333419 -0.330091 -0.325924 -0.319727 -0.310870 -0.305397 -0.302029 -0.296256 -0.289821 -0.286125 -0.273795 -0.270180 -0.266329 -0.234199 -0.232625 -0.227678 -0.224406 -0.214190 -0.210999 -0.049755 -0.048683 -0.043500 -0.041331 0.049378 0.054484 0.066546 0.073675 0.081738 0.085854 0.086345 0.096381 0.098531 0.102625 0.110024 0.115284 0.124856 0.126670 0.129547 0.132539 0.133883 0.135967 0.139019 0.151473 0.156812 0.163990 0.176806 0.177470 0.180647 0.187987 0.191479 0.203950 0.208926 0.215623 0.219932 0.226909 0.230622 0.231367 0.239990 0.246026 0.252216 0.256936 0.262460 0.266760 0.272442 0.279212 0.290267 0.292710 0.300930 0.305224 0.311140 0.320047 0.328104 0.330082 0.339815 0.343156 0.348745 0.355533 0.363966 0.366177 0.367936 0.370783 0.373268 0.376181 0.385910 0.391151 0.393656 0.402964 0.405660 0.411771 0.420137 0.426252 0.434948 0.436926 0.443679 0.450257 0.456360 0.458107 0.464218 0.472360 0.484614 0.494918 0.507456 0.513898 0.518370 0.521252 0.529109 0.545944 0.546277 0.573447 0.594640 0.603117 0.606999 0.617223 0.622493 0.625821 0.631265 0.647849 0.657731 0.668826 0.676428 0.689935 0.699446 0.709128 0.713450 0.717624 0.733753 0.757376 0.786067 0.810073 0.846380 0.853460 0.865109 0.894743 0.905633 0.918032 0.937714 0.942585 0.952091 0.962202 0.967199 0.969417 0.988089 0.997824 1.005864 1.021174 1.026433 1.043110 1.053338 1.073530 1.086700 1.092854 1.108482 1.120155 1.128657 1.144092 1.155003 1.164414 1.179668 1.203647 1.233696 1.242128 1.248943 1.266613 1.292151 1.329876 1.342418 1.350516 1.371288 1.403800 1.433227 1.459756 1.512021 1.535659 1.577180 1.689972 1.775404 22.308202 22.372212 22.517916 22.545808 22.557898 22.570085 22.577254 22.602884 22.609675 22.634360 22.655945 22.681909 22.690530 22.693269 22.703880 22.738638 22.758678 22.788434 22.794193 41.501220 41.546910 29.118326 29.118305 15.958227 15.958211 15.958239 15.958258 15.954728 15.954668 15.955334 15.955667 15.954179 15.955595 15.955190 15.955236 15.956140 15.953792 15.954104 15.954021 15.958121 15.956887 15.956237 2.514340 2.520401 1.426918 1.495602 1.424855 1.585280 1.492183 1.590608 1.605463 1.538743 1.613374 1.513847 1.507423 1.486428 1.433805 1.460104 1.490800 1.362152 1.301905 0.973117 1.242527 1.467705 1.258711 1.287690 1.095240 1.309543 1.288400 1.408975 1.316563 1.314158 1.195609 1.226368 1.242730 1.253902 1.375137 1.238831 1.137565 1.285127 1.181747 1.249122 1.327936 1.373431 1.548309 1.330825 1.466816 1.534265 1.251376 1.864626 1.896608 1.155989 1.209982 1.378307 1.247473 2.080627 2.133130 1.417150 1.383637 1.422481 1.429965 1.505855 1.519295 1.311680 1.262424 1.549175 1.306584 1.430730 1.369923 1.380872 1.224253 1.258062 1.336412 1.358465 1.198212 1.282130 1.223846 1.182387 1.296759 1.412649 1.413697 1.313650 1.600687 1.564350 1.332089 1.404694 1.441672 1.303159 1.325459 1.299703 1.475885 1.320730 1.366780 1.397408 1.355376 1.361698 1.301138 1.338293 1.366041 1.560644 1.439548 1.455951 1.397975 1.457064 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0.87304 0.89955 0.87892 0.14648 0.20002 0.15129 1.17440 0.81407 0.73635 0.67713 0.73813 0.93850 0.90600 0.09609 0.21149 0.17500 1.17440 0.81407 0.73562 0.69357 0.73844 0.96688 0.87860 0.08456 0.26849 0.13071 1.17441 0.81379 0.74839 0.46671 0.79397 0.88160 0.89671 0.13636 -0.06522 -0.22708 1.17441 0.81381 0.74804 0.46794 0.80638 0.89297 0.87320 0.07988 -0.12213 -0.07596 1.17438 0.81395 0.75241 0.57011 0.80072 0.89104 0.92175 0.20088 0.04682 0.19860 1.17438 0.81396 0.75131 0.56637 0.81426 0.92292 0.87982 0.15221 0.12783 0.19023 1.17436 0.81399 0.74829 0.55351 0.80825 0.90614 0.90575 0.21490 0.09592 0.16824 1.17437 0.81396 0.75032 0.55603 0.82265 0.90144 0.89498 0.20628 0.00185 0.24194 1.17441 0.81409 0.75375 0.54388 0.79369 0.90177 0.90930 0.17868 0.11547 0.07286 1.17441 0.81408 0.75284 0.54399 0.81539 0.90098 0.88970 0.21330 -0.00373 0.16660 1.17441 0.81410 0.75297 0.54258 0.80009 0.89115 0.91501 0.21852 0.02720 0.13273 1.17441 0.81410 0.75325 0.54413 0.80957 0.91751 0.87916 0.15286 0.14063 0.07709 1.17442 0.81415 0.75464 0.54544 0.80173 0.90790 0.89443 0.20627 0.14118 0.00218 1.17442 0.81415 0.75461 0.54415 0.81603 0.91608 0.87236 0.18576 0.11195 0.05192 0.51099 0.23103 0.51981 0.26420 0.51560 0.24600 0.51689 0.24297 0.51615 0.26956 0.51621 0.24509 0.51950 0.23229 0.52054 0.27956 0.51902 0.27273 0.51904 0.25111 0.51763 0.26085 0.51913 0.23251 0.51810 0.25218 0.51722 0.23927 0.48451 0.16617 0.48418 0.16528 0.51613 0.25790 0.51636 0.25763 0.51628 0.25500 0.51629 0.25545 0.51567 0.25353 0.51579 0.25372 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 O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.425758 -0.424566 0.170230 0.212889 -0.496151 -0.561576 -0.491551 -0.467163 -0.485353 0.380353 0.341458 -0.370672 -0.393300 -0.389334 -0.363813 -0.257885 -0.267554 -0.268745 -0.262691 -0.242337 -0.241419 0.257980 0.215988 0.238404 0.240136 0.214291 0.238698 0.248215 0.199895 0.208256 0.229848 0.221526 0.248364 0.229719 0.243510 0.349320 0.350534 0.225966 0.226008 0.228726 0.228261 0.230801 0.230489 0.00000 -4.03813522e-02 1.20292136e+00 -4.50041877e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1026 3.0575 -1.1439 3.2661 -131.0051 -123.2886 -124.0400 3.8100 12.1859 3.4017 -4.8939 2.8226 2.0713 3.8100 12.1859 3.4017 -13.6152 60.5753 -29.0046 -16.1221 62.5792 -13.3711 16.8222 26.2028 -6.6564 -13.6041 -3174.2780 -2588.7025 -1299.4526 64.4270 -17.7033 80.3906 0.6316 -21.1649 46.7061 -992.4252 -702.7411 -658.4667 26.4901 3.3809 -31.6400 0 -886.4572936 6.035E-9 2.041E-5 -3.6384685,2.0985409,1.5399275,2.8326155,9.0598852,2.5290474 C01 [X(C19H22O2)] -0.0403814 1.2029214 -0.4500419 @ 0.000036947 -0.000063196 -0.000027870 -0.000004791 -0.000049924 0.000027822 0.000050497 0.000029967 -0.000015282 -0.000058235 -0.000020798 -0.000022801 -0.000010605 -0.000004172 0.000011176 0.000013993 -0.000002769 0.000006409 -0.000036151 -0.000000117 -0.000029241 -0.000061177 0.000026082 0.000049166 -0.000030286 0.000047637 0.000028583 0.000003239 -0.000021176 -0.000006922 0.000002966 -0.000034430 0.000007804 -0.000022517 0.000016130 0.000016452 0.000011167 0.000017198 -0.000018267 -0.000018507 -0.000000200 -0.000005569 0.000017171 0.000005797 -0.000032514 0.000001331 -0.000003310 0.000010395 0.000002815 0.000013986 0.000002144 0.000009233 0.000026403 0.000000617 0.000002068 -0.000000799 -0.000002975 0.000007197 -0.000003173 0.000016105 -0.000004453 -0.000004887 -0.000001850 0.000028659 0.000008633 -0.000011258 -0.000011064 -0.000055459 0.000014696 0.000005194 -0.000013354 -0.000005774 0.000019173 -0.000008823 -0.000022846 -0.000010890 -0.000013222 -0.000013008 0.000002993 0.000016695 0.000000760 0.000000672 0.000017977 0.000011221 -0.000019577 -0.000012947 0.000015196 0.000012050 0.000021897 -0.000016230 0.000018864 -0.000009703 -0.000008267 0.000012650 0.000011416 0.000019105 0.000005727 0.000025802 -0.000003203 -0.000005854 -0.000010350 0.000005316 0.000027905 -0.000004892 0.000005565 0.000033182 0.000028753 -0.000014455 -0.000042704 0.000011610 -0.000001609 0.000005966 0.000003327 0.000006803 0.000007825 0.000004089 -0.000005322 -0.000002595 -0.000002007 0.000005715 -0.000008175 0.000002434 -0.000002235 -0.000001978 -0.000002131 0.000005972 0.000010076 0.000006006 0.000000478 260.20209999999986 AuxInfo=1/0/N:20,21,16,18,17,19,7,12,14,13,15,5,6,8,9,10,11,3,4,1,2/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,16.3,17.3/rA:43OOCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s1s3;s2s4;s3;s4;s10;s11;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s15;s1;s2;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000272844 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C19H22O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 260.20209999999986 0 1 AuxInfo=1/0/N:20,21,16,18,17,19,7,12,14,13,15,5,6,8,9,10,11,3,4,1,2/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,16.3,17.3/rA:43OOCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s1s3;s2s4;s3;s4;s10;s11;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s15;s1;s2;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12491.inp" -scrdir="/scratch/" chk=000272844-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 000272844 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000399 0.000093 0.090855 0.026396 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.737025e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1748.1202248706 254 592 254 76 76 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 43 43 43 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 0 260.20209999999986 AuxInfo=1/0/N:20,21,16,18,17,19,7,12,14,13,15,5,6,8,9,10,11,3,4,1,2/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,16.3,17.3/rA:43OOCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s1s3;s2s4;s3;s4;s10;s11;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s15;s1;s2;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.839776 0.000000 2.512885 3.955900 0.000000 3.928073 2.511871 1.617554 0.000000 2.999590 4.938707 1.557375 2.457792 0.000000 4.307266 3.084525 2.475181 1.567509 2.487764 0.000000 3.849027 4.593142 2.477292 2.522554 1.554027 1.563252 0.000000 1.467549 4.389849 1.566350 2.614766 2.513140 3.062266 3.055565 0.000000 4.413253 1.468221 2.647329 1.554869 3.856748 2.558786 3.823216 2.990162 0.000000 2.955197 4.669446 1.545337 2.655811 2.610926 3.890517 3.884767 2.529011 3.369220 0.000000 5.104895 2.942930 2.597297 1.549148 3.101176 2.582290 3.342673 3.965921 2.534198 2.995978 0.000000 3.923517 5.676577 2.598106 3.579526 2.994508 4.697304 4.429007 3.774312 4.536646 1.420506 3.380337 0.000000 5.925361 3.962467 3.472192 2.598466 3.329544 2.937019 3.344222 4.907214 3.792434 3.962107 1.420920 3.959111 0.000000 3.282370 4.844519 2.583044 3.443665 3.913996 4.816945 5.058979 2.943420 3.537152 1.425366 3.870307 2.426164 5.058661 0.000000 5.784325 3.199831 3.420282 2.587140 4.233221 3.892352 4.709224 4.710761 2.937298 3.216161 1.423987 3.476883 2.426905 3.682476 0.000000 4.895502 6.626087 3.900086 4.802917 4.395988 6.043554 5.840970 4.912878 5.538748 2.472829 4.432321 1.412124 5.021257 2.808072 4.121179 0.000000 7.141393 4.916933 4.697127 3.902295 4.539429 4.335642 4.678058 6.198703 4.931882 4.862499 2.473402 4.536992 1.412886 5.882153 2.810037 5.312412 0.000000 4.398836 5.928333 3.892395 4.704313 5.071041 6.139056 6.335114 4.307737 4.754285 2.478882 4.819506 2.813046 5.931115 1.412863 4.298576 2.433516 6.503724 0.000000 7.027663 4.319836 4.661501 3.894847 5.243477 5.033146 5.737718 6.045818 4.305444 4.279634 2.475847 4.128671 2.812131 4.751389 1.412018 4.476732 2.434051 5.060056 0.000000 5.105983 6.744785 4.418964 5.277396 5.275763 6.670540 6.673985 5.140388 5.639886 2.873859 5.064522 2.452540 5.922717 2.450096 4.500165 1.412634 6.258863 1.412605 4.936990 0.000000 7.636536 5.074530 5.198741 4.420984 5.379569 5.222373 5.734762 6.694709 5.149074 5.006550 2.871917 4.622224 2.451935 5.762843 2.450321 5.071259 1.412575 6.133208 1.412733 5.823029 0.000000 2.550591 5.888581 2.201197 3.439329 1.103938 3.405225 2.230422 2.636916 4.699852 2.991631 4.161664 3.275175 4.382063 4.193755 5.198676 4.569375 5.517823 5.270640 6.191958 5.435421 6.337393 0.000000 3.903635 5.291557 2.203554 2.839045 1.102756 3.024436 2.180819 3.478631 4.349796 2.775889 2.894283 2.648329 2.786565 4.194469 3.954387 3.996021 3.782754 5.157400 4.716346 5.087484 4.653702 1.785211 0.000000 5.401418 3.083121 3.423635 2.222367 3.303204 1.102370 2.236132 4.151383 3.063762 4.704967 2.674683 5.357882 2.657517 5.648714 3.975895 6.664895 3.930171 6.903201 4.919006 7.352600 4.911133 4.277809 3.567839 0.000000 4.295966 3.042269 2.976398 2.191459 3.204485 1.104684 2.205282 3.002788 2.564342 4.443584 3.467290 5.452934 3.987835 5.150056 4.633579 6.774379 5.369246 6.534035 5.864624 7.248868 6.181804 3.928204 3.949998 1.759990 0.000000 4.831118 5.216138 3.384810 3.273432 2.204267 2.229500 1.105463 4.136500 4.652553 4.639754 3.689015 4.917415 3.238005 5.917233 5.093384 6.302390 4.411140 7.113908 5.913831 7.287499 5.641432 2.811029 2.356665 2.411522 2.979925 0.000000 3.675657 5.170552 3.045879 3.297026 2.204990 2.210030 1.104764 3.074810 4.354549 4.504117 4.351005 5.165263 4.439354 5.559355 5.682642 6.564031 5.777337 6.880992 6.783116 7.321607 6.832820 2.418097 3.038571 2.933709 2.338604 1.769912 0.000000 2.040647 4.449650 2.210447 2.848948 2.673722 2.708246 2.651786 1.100881 3.237534 3.495123 4.326226 4.653303 5.102689 4.020010 5.280806 5.885976 6.478526 5.399607 6.621104 6.209137 7.144448 2.786967 3.750253 3.787554 2.377064 3.742600 2.356956 0.000000 2.118532 4.059895 2.230494 2.883655 3.497876 3.574174 3.950942 1.107681 2.658914 2.838199 4.233429 4.230680 5.383810 2.727709 4.726210 5.191462 6.631268 4.059537 6.109066 5.134625 6.949911 3.718327 4.375733 4.592861 3.337570 5.040395 3.996926 1.784971 0.000000 4.459011 2.127079 2.870268 2.216659 4.304762 3.529340 4.613025 3.200598 1.110392 3.065641 2.870499 4.249793 4.270968 2.835767 2.776570 5.023547 5.246796 3.899314 4.118172 4.889121 5.195681 5.060383 4.720222 4.076306 3.604389 5.467595 5.165166 3.750425 2.640597 0.000000 4.115272 2.036108 2.937109 2.196399 4.095937 2.706708 3.895697 2.693784 1.101692 3.864285 3.493775 5.164856 4.650103 3.931474 4.024666 6.210919 5.886469 5.229025 5.402785 6.248659 6.210421 4.781007 4.812183 3.359514 2.265084 4.837020 4.147634 2.705758 2.214766 1.790209 0.000000 4.281084 5.970905 2.815205 3.697891 2.625527 4.532749 4.020376 4.132133 4.931726 2.183064 3.354523 1.093384 3.534371 3.427364 3.737051 2.158329 4.059267 3.906081 4.244440 3.430198 4.396606 2.920054 1.944647 5.090014 5.414215 4.291932 4.818522 4.827381 4.792723 4.863291 5.567747 0.000000 5.848583 4.354488 3.576659 2.812424 3.026388 2.556847 2.673952 4.880531 4.152176 4.381123 2.184023 4.428108 1.094405 5.598024 3.428355 5.630707 2.160509 6.594762 3.906185 6.616904 3.431234 4.032526 2.555917 2.177473 3.628446 2.306291 3.734370 4.867811 5.510338 4.821076 4.817292 3.842206 0.000000 3.167010 4.472006 2.792841 3.463133 4.277627 4.755657 5.186632 2.658295 3.143610 2.191876 4.203157 3.430426 5.506591 1.096059 4.080892 3.903717 6.455418 2.157844 5.290746 3.428916 6.374870 4.564201 4.772284 5.629285 4.855852 6.153986 5.550426 3.668073 2.053846 2.390454 3.302134 4.352102 5.986892 0.000000 5.572710 3.054323 3.471850 2.794742 4.613364 4.274912 5.178174 4.509377 2.643880 3.071847 2.189013 3.600279 3.429650 3.100828 1.095622 4.084184 3.905109 3.652418 2.158906 4.114988 3.429859 5.486207 4.527682 4.529147 4.818787 5.743763 6.037965 5.191456 4.287077 2.096897 3.681797 4.145240 4.350943 3.350349 0.000000 0.992877 6.097276 2.668804 4.179909 3.329995 4.851340 4.450813 2.010589 4.632784 2.544406 5.157847 3.406014 6.042635 2.663916 5.627562 4.167699 7.141837 3.587200 6.797258 4.255291 7.484581 2.911056 4.036358 5.915907 4.967773 5.386180 4.458761 2.869377 2.413611 4.453625 4.498191 3.939868 6.115719 2.726150 5.337573 0.000000 6.304077 0.993085 4.155995 2.645543 5.051683 3.367517 4.806883 4.894636 2.011005 4.687526 2.505997 5.491295 3.428565 4.948674 2.545818 6.363836 4.174820 5.902249 3.479276 6.553818 4.204509 6.075563 5.196316 3.180754 3.615804 5.286127 5.549236 5.059311 4.662539 2.446332 2.864656 5.731608 3.997310 4.769292 2.584482 6.467714 0.000000 5.772801 7.489045 4.769214 5.624422 5.005313 6.772786 6.447756 5.863379 6.479400 3.456834 5.066028 2.172017 5.406809 3.903896 4.749270 1.095895 5.468701 3.430425 4.826373 2.178482 5.196612 5.131030 4.415867 7.309957 7.589192 6.757490 7.208109 6.784883 6.228393 6.016117 7.197600 2.471312 5.998876 4.999602 4.868059 5.061105 7.138307 0.000000 7.873791 5.816500 5.504998 4.771284 5.083077 4.939015 5.092019 6.994410 5.886929 5.750233 3.458166 5.306077 2.173587 6.859283 3.906073 6.073966 1.096102 7.474292 3.431250 7.131038 2.178946 5.995670 4.242402 4.414289 5.987525 4.592302 6.158682 7.183691 7.522412 6.284136 6.784571 4.659112 2.474788 7.460423 5.001189 7.919958 5.093359 6.089266 0.000000 5.005845 6.360238 4.756642 5.473046 6.036673 6.923334 7.231232 4.939520 5.250437 3.463701 5.662273 3.908985 6.857323 2.173989 5.023333 3.431471 7.419129 1.096026 5.765793 2.180052 6.947166 6.214429 6.201691 7.693865 7.201921 8.066906 7.715775 6.017551 4.481613 4.276652 5.634352 5.002086 7.551089 2.470165 4.212908 4.190096 6.392008 4.343624 8.423361 0.000000 7.685074 4.899119 5.447492 4.758933 6.171803 6.003884 6.752876 6.748279 4.931786 4.848931 3.460207 4.668051 3.907872 5.054256 2.172157 4.715623 3.431770 5.100843 1.095828 4.937740 2.180155 7.069953 5.667588 5.924961 6.765665 6.982665 7.774632 7.409579 6.683990 4.540468 6.022972 4.940022 5.001991 5.585839 2.471009 7.354480 4.056758 5.021647 4.344253 5.656385 0.000000 6.085338 7.673564 5.514550 6.334911 6.339445 7.748443 7.753266 6.197720 6.630656 3.969459 6.029459 3.447078 6.841784 3.445468 5.327274 2.183732 7.030935 2.183553 5.570650 1.095602 6.451485 6.460324 6.095197 8.401168 8.330891 8.335856 8.405496 7.276458 6.140208 5.813235 7.252525 4.332941 7.582772 4.332063 4.913913 5.185846 7.437015 2.517694 7.872014 2.519784 5.391044 0.000000 8.659497 6.050364 6.254581 5.516580 6.376984 6.282852 6.746605 7.763610 6.206607 5.963833 3.967513 5.433616 3.446596 6.673258 3.445404 5.692897 2.183241 6.890532 2.183703 6.437096 1.095599 7.296337 5.574851 5.909829 7.248793 6.566443 7.849922 8.229648 8.015432 6.204820 7.278057 5.174666 4.334326 7.332587 4.333136 8.462281 5.134459 5.647475 2.517595 7.669445 2.520109 6.929259 0.000000 C19H22O2 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 0 260.20209999999986 AuxInfo=1/0/N:20,21,16,18,17,19,7,12,14,13,15,5,6,8,9,10,11,3,4,1,2/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,16.3,17.3/rA:43OOCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s1s3;s2s4;s3;s4;s10;s11;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s15;s1;s2;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3737370 0.3276846 0.2428598 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= 14535 NPrTT= 73660 LenC2= 13543 LenP2D= 44229. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 7.23D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 250 250 250 250 250 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -886.116147067271 -886.214379450041 -0.098232382770 -886.434350280653 -0.219970830612 -886.443949329269 -0.009599048616 -886.455233700707 -0.011284371437 -886.456600784435 -0.001367083728 -886.456645790670 -0.000045006235 -886.456655684097 -0.000009893427 -886.457256929200 -0.000601245103 -886.457261107360 -0.000004178160 -886.457259635133 0.000001472227 -886.457261567420 -0.000001932287 -886.457261582525 -0.000000015105 -886.457261583256 -0.000000000731 -886.457261583365 -0.000000000109 -886.457261583381 -0.000000000016 -886.457261583429 -0.000000000047 -886.457261583 17 8.818245341153e+02 -5.558767345279e+03 2.042365324709e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 215656 IEndB= 215656 NGot= 402653184 MDV= 402518939 LenX= 402518939 LenY= 402453982 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 402652496 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= 860000000 NMat= 132 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= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.35D-14 1.00D-09 XBig12= 3.75D+02 7.50D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.35D-14 1.00D-09 XBig12= 7.98D+01 1.19D+00. 129 vectors produced by pass 2 Test12= 1.35D-14 1.00D-09 XBig12= 3.16D-01 4.27D-02. 129 vectors produced by pass 3 Test12= 1.35D-14 1.00D-09 XBig12= 7.12D-05 4.87D-04. 74 vectors produced by pass 4 Test12= 1.35D-14 1.00D-09 XBig12= 2.07D-08 1.32D-05. 3 vectors produced by pass 5 Test12= 1.35D-14 1.00D-09 XBig12= 3.01D-12 1.10D-07. 3 vectors produced by pass 6 Test12= 1.35D-14 1.00D-09 XBig12= 1.57D-15 2.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 596 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.932 0.051 224.140 24.732 3.148 174.617 314.035 -2.381 420.602 75.818 5.397 356.705 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8075.700S 2018-03-14T03:44:48.000+01:00 -18.75539 -18.75196 -9.94307 -9.94130 -9.92717 -9.92666 -9.92313 -9.92075 -9.91408 -9.91266 -9.91233 -9.91200 -9.91156 -9.91110 -9.91078 -9.90855 -9.90842 -9.90829 -9.89369 -9.89237 -9.88864 -0.92385 -0.92033 -0.79677 -0.78085 -0.76348 -0.70025 -0.69352 -0.68121 -0.67834 -0.65911 -0.64786 -0.60548 -0.58970 -0.55708 -0.55289 -0.54798 -0.53677 -0.50426 -0.49729 -0.47713 -0.45695 -0.44635 -0.43997 -0.42991 -0.42632 -0.40905 -0.40563 -0.40194 -0.39956 -0.39295 -0.38194 -0.38031 -0.37214 -0.36261 -0.35305 -0.34375 -0.33341 -0.33009 -0.32592 -0.31972 -0.31086 -0.30540 -0.30203 -0.29626 -0.28982 -0.28612 -0.27379 -0.27018 -0.26633 -0.23420 -0.23262 -0.22768 -0.22440 -0.21420 -0.21098 -0.04975 -0.04869 -0.04349 -0.04133 0.04938 0.05449 0.06655 0.07367 0.08174 0.08586 0.08634 0.09639 0.09853 0.10263 0.11003 0.11529 0.12485 0.12667 0.12955 0.13254 0.13389 0.13597 0.13903 0.15148 0.15682 0.16399 0.17681 0.17748 0.18065 0.18799 0.19149 0.20397 0.20892 0.21562 0.21994 0.22692 0.23063 0.23138 0.23999 0.24605 0.25222 0.25699 0.26246 0.26676 0.27244 0.27923 0.29028 0.29271 0.30095 0.30524 0.31114 0.32004 0.32812 0.33013 0.33982 0.34315 0.34876 0.35558 0.36400 0.36618 0.36796 0.37079 0.37328 0.37620 0.38592 0.39118 0.39366 0.40296 0.40568 0.41179 0.42013 0.42625 0.43494 0.43693 0.44369 0.45027 0.45638 0.45812 0.46423 0.47237 0.48462 0.49494 0.50748 0.51390 0.51841 0.52125 0.52912 0.54592 0.54631 0.57343 0.59463 0.60314 0.60701 0.61725 0.62251 0.62584 0.63127 0.64786 0.65770 0.66885 0.67645 0.68994 0.69941 0.70912 0.71346 0.71760 0.73374 0.75733 0.78610 0.81007 0.84638 0.85346 0.86511 0.89474 0.90565 0.91803 0.93772 0.94260 0.95211 0.96219 0.96720 0.96943 0.98810 0.99784 1.00588 1.02119 1.02642 1.04311 1.05333 1.07355 1.08671 1.09285 1.10849 1.12016 1.12865 1.14409 1.15501 1.16442 1.17968 1.20365 1.23370 1.24214 1.24896 1.26662 1.29216 1.32990 1.34243 1.35053 1.37129 1.40381 1.43323 1.45977 1.51204 1.53567 1.57720 1.68997 1.77540 22.30820 22.37221 22.51792 22.54581 22.55790 22.57009 22.57725 22.60289 22.60968 22.63436 22.65594 22.68190 22.69055 22.69327 22.70388 22.73864 22.75868 22.78843 22.79421 41.50123 41.54692 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 O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.425748 -0.424550 0.170044 0.213641 -0.496152 -0.561822 -0.491409 -0.467275 -0.485663 0.380399 0.341714 -0.370703 -0.393709 -0.389464 -0.363574 -0.257893 -0.267409 -0.268644 -0.262666 -0.242410 -0.241460 0.257989 0.215945 0.238440 0.240161 0.214286 0.238663 0.248230 0.199892 0.208248 0.229844 0.221472 0.248458 0.229742 0.243419 0.349311 0.350507 0.225969 0.225950 0.228675 0.228239 0.230825 0.230488 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 O O C C C C C C C C C C C C C C C C C C C -0.076437 -0.074043 0.170044 0.213641 -0.022219 -0.083221 -0.038460 -0.019153 -0.047571 0.380399 0.341714 -0.149230 -0.145251 -0.159722 -0.120155 -0.031924 -0.041459 -0.039969 -0.034427 -0.011585 -0.010972 0.00000 -2.00552092e-01 1.19540132e+00 -4.26127726e-01 1.89931503e+02 5.13018491e-02 2.24140131e+02 2.47316803e+01 3.14778096e+00 1.74616851e+02 -8.0038 -0.0003 0.0006 0.0008 8.5060 15.2539 37.8725 39.7908 58.8478 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.7935 39.5214 58.8365 75.5436 86.5737 105.2749 135.3842 155.5393 172.3230 216.4270 230.3069 246.8427 262.2697 269.2439 303.0977 308.7124 335.9636 346.1949 374.2159 388.6028 403.3914 406.0523 424.0726 461.1432 475.4870 506.5752 539.2909 596.6996 617.1711 618.3173 639.1647 664.3563 702.1552 708.0648 710.3716 735.2604 760.8406 774.5599 824.7192 830.7991 853.5562 854.9727 869.5853 899.8963 916.3246 928.9986 935.6357 952.0236 972.6046 979.4253 979.6556 989.8613 990.6627 992.4951 996.5055 998.0977 1012.0211 1027.7819 1036.4139 1042.2455 1050.5487 1074.7991 1080.2218 1085.8523 1116.5358 1134.2956 1151.9949 1159.5998 1174.2679 1175.5585 1183.8872 1202.0951 1206.0243 1216.0261 1222.5406 1248.7871 1272.9248 1289.5553 1300.8612 1312.7466 1315.7210 1327.2039 1329.7593 1336.8333 1369.8840 1373.6610 1374.5910 1381.3969 1432.9939 1433.9156 1464.3401 1480.4210 1483.4900 1486.7621 1490.4349 1498.3606 1507.7990 1585.9114 1586.5279 1609.7008 1610.8649 2960.5826 2983.2615 2999.8142 3014.7290 3024.5127 3046.1139 3073.8081 3079.0609 3085.8363 3091.6125 3120.7278 3122.6994 3129.7492 3129.9352 3141.9494 3143.8963 3152.8248 3157.8622 3165.2526 3171.2715 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