Gaussian 09 GINC-KIMIK2077 CBGUSER 000216736 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 244.2059999999999 0 1 AuxInfo=1/0/N:20,18,19,15,14,16,17,12,11,6,7,3,4,10,5,13,9,8,2,1/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3/rA:42NNCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2s3;s2s4;s5;s8;s9;s8;s9;s10;s11;s12s14;s13;s13;s16;s17;s18s19;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s2;s10;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2099.inp" -scrdir="/scratch/" chk=000216736.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 000216736 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 14 14 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 (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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 3 4 5 6 7 31 6 21 22 7 23 24 8 25 26 27 28 29 30 9 11 10 12 13 32 33 14 34 15 35 16 17 15 36 37 18 38 19 39 20 40 20 41 42 1.5001 1.5022 1.5009 1.4968 1.4963 1.0267 1.5415 1.1108 1.1125 1.5427 1.1095 1.112 1.5122 1.1145 1.1167 1.1148 1.1105 1.1107 1.1124 1.409 1.4058 1.5051 1.4068 1.5086 1.1129 1.1159 1.395 1.0895 1.3946 1.0897 1.4023 1.4077 1.3983 1.0879 1.0882 1.3983 1.0889 1.3954 1.0876 1.3971 1.0887 1.3994 1.0884 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 6 6 7 1 1 1 6 6 21 1 1 1 7 7 23 1 1 1 8 8 25 2 2 2 3 3 27 2 2 2 4 4 29 5 5 9 8 8 10 9 9 9 13 13 32 8 8 14 9 9 15 10 10 16 11 11 15 12 12 14 13 13 18 13 13 19 16 16 20 17 17 20 18 18 19 1 1 1 2 2 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 9 9 9 10 10 10 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 4 5 5 7 31 31 6 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 3 27 28 27 28 28 4 29 30 29 30 30 9 11 11 10 12 12 13 32 33 32 33 33 14 34 34 15 35 35 16 17 17 15 36 36 14 37 37 18 38 38 19 39 39 20 40 40 20 41 41 19 42 42 109.643 111.6629 110.0006 110.4478 109.023 109.0386 109.0632 112.8268 108.2204 109.907 109.1124 107.6318 108.779 108.6415 112.9219 109.397 109.4736 107.5752 112.5752 112.4079 107.0648 110.0257 108.4019 106.0301 109.9016 112.9848 107.7767 109.0892 109.4854 107.5261 109.5725 107.839 112.895 109.5106 109.2848 107.6723 123.1822 117.5169 119.2484 122.5285 119.2235 118.2467 114.6173 109.9075 109.6058 108.4817 108.592 105.2049 121.0124 119.6879 119.2997 120.9868 119.4242 119.5884 122.6309 118.2588 119.0974 119.7391 120.091 120.1697 119.7724 120.0868 120.1408 120.2774 120.3174 119.4045 120.3728 119.8901 119.7345 120.4287 119.6336 119.9376 120.2843 119.8406 119.875 119.5393 120.2764 120.1841 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 5 3 3 3 5 5 5 3 3 3 4 4 4 7 7 7 31 31 31 6 6 6 31 31 31 1 1 1 21 21 21 22 22 22 1 1 1 23 23 23 24 24 24 1 1 25 25 26 26 5 5 11 11 5 5 9 9 8 8 8 12 12 12 8 8 10 10 9 9 32 32 33 33 8 8 34 34 9 9 35 35 10 10 17 17 10 10 16 16 11 11 36 36 13 13 38 38 13 13 39 39 16 16 40 40 17 17 41 41 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 6 21 22 6 21 22 7 23 24 7 23 24 8 25 26 8 25 26 3 27 28 3 27 28 4 29 30 4 29 30 2 27 28 2 27 28 2 27 28 2 29 30 2 29 30 2 29 30 9 11 9 11 9 11 10 12 10 12 14 34 14 34 13 32 33 13 32 33 15 35 15 35 16 17 16 17 16 17 15 36 15 36 14 37 14 37 18 38 18 38 19 39 19 39 12 37 12 37 20 40 20 40 20 41 20 41 19 42 19 42 18 42 18 42 60.8311 -61.6019 179.4158 -176.992 60.575 -58.4072 -61.3252 179.6682 60.4164 175.5115 56.5048 -62.747 57.4149 -67.515 176.4433 179.3861 54.4562 -61.5855 58.4673 -63.6303 177.7166 178.2559 56.1583 -62.4948 -58.9365 -178.066 63.1125 -178.7156 62.1549 -56.6667 -58.966 65.4182 -177.1641 65.206 -170.4097 -52.9921 -176.9912 -52.607 64.8107 59.9342 178.0278 -64.2497 178.4665 -63.4398 54.2826 -63.8845 54.2092 171.9316 56.68 -125.9782 -177.0971 0.2447 -61.5654 115.7765 -3.8493 175.7215 178.8526 -1.5765 -176.4247 3.4646 1.0256 -179.0851 -96.8573 140.6774 25.5202 83.5678 -38.8975 -154.0546 1.0705 -179.2067 -179.3402 0.3826 -21.3379 159.9874 101.8962 -76.7784 -144.2633 37.062 0.0712 179.9179 -179.8186 0.0281 0.0257 179.9686 -179.6967 0.2462 -178.6076 1.6893 0.0564 -179.6467 178.5916 -2.005 -0.1311 179.2723 -0.6007 179.4565 179.5527 -0.3901 0.0648 179.9397 179.7705 -0.3546 0.0851 -179.834 -179.3192 0.7617 -0.1116 179.7155 -179.9861 -0.159 0.0366 -179.7906 179.9558 0.1286 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 252 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 42 42 42 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= 13530 NPrTT= 68382 LenC2= 12546 LenP2D= 40805. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.26D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00435 0.00495 0.00572 0.00716 0.00725 0.01029 0.01231 0.01479 0.01553 0.01801 0.02006 0.02035 0.02071 0.02078 0.02092 0.02103 0.02104 0.02114 0.02119 0.02122 0.02129 0.02135 0.02149 0.02164 0.02245 0.02591 0.02834 0.04282 0.04538 0.04846 0.05015 0.05329 0.05384 0.05516 0.06149 0.06271 0.06329 0.06602 0.07033 0.08454 0.08566 0.08623 0.08768 0.08843 0.09237 0.10138 0.10536 0.11838 0.12537 0.13550 0.13882 0.15572 0.15619 0.15974 0.15985 0.15994 0.16000 0.16000 0.16001 0.16008 0.16029 0.16039 0.18419 0.21134 0.21986 0.21992 0.22007 0.22574 0.22911 0.23426 0.23946 0.24479 0.24845 0.25669 0.26336 0.27270 0.28471 0.29735 0.30810 0.31100 0.31712 0.31876 0.31935 0.32021 0.32134 0.32250 0.32335 0.32426 0.32464 0.32512 0.32530 0.32601 0.32657 0.32681 0.33116 0.33234 0.34852 0.34871 0.34968 0.35008 0.35034 0.35078 0.35099 0.35166 0.35229 0.37347 0.41399 0.41430 0.41934 0.42944 0.43564 0.45112 0.45385 0.45531 0.45730 0.45987 0.46354 0.47224 0.51865 RFO step: Lambda=-5.90378715D-09. 1 2 0.00050158 0.00000008 0.00000005 0.00000002 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 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 D109 D110 D111 D112 D113 D114 2.80536 2.80505 2.80109 2.80194 2.79698 1.94310 2.90780 2.11678 2.08741 2.90872 2.09261 2.11608 2.88420 2.11840 2.09694 2.10882 2.08952 2.08967 2.11266 2.69959 2.68026 2.87761 2.68222 2.90278 2.09839 2.08646 2.66859 2.07334 2.66823 2.07387 2.67583 2.68349 2.66904 2.07061 2.07080 2.67425 2.06958 2.66740 2.07460 2.66988 2.07188 2.67472 2.07185 2.07106 1.94194 1.97339 1.95818 1.94403 1.96137 1.96168 1.92466 1.93862 1.89730 1.90004 1.91280 1.89001 1.92117 1.89619 1.94914 1.91367 1.89549 1.88775 1.99042 1.94698 1.86468 1.89142 1.91022 1.85509 1.90452 1.96730 1.90250 1.88691 1.90762 1.89433 1.89994 1.90581 1.96597 1.91123 1.88501 1.89536 2.13407 2.06998 2.07812 2.14141 2.07019 2.07157 2.02591 1.89142 1.92458 1.87994 1.87390 1.86100 2.12445 2.07154 2.08719 2.12678 2.07046 2.08593 2.14770 2.07153 2.06372 2.08220 2.09853 2.10244 2.08455 2.09665 2.10198 2.10873 2.08731 2.08712 2.11483 2.08163 2.08671 2.10198 2.08738 2.09382 2.09609 2.09178 2.09531 2.08101 2.10177 2.10040 0.99693 -1.11109 3.09429 -3.06403 1.11114 -0.96668 -1.00544 -3.10106 1.10144 3.04728 0.95166 -1.12903 1.13234 -1.01755 -3.03797 -2.93719 1.19610 -0.82431 1.04055 -1.05598 3.12271 -3.02367 1.16299 -0.94151 -1.04838 -3.13416 1.04180 3.01601 0.93023 -1.17700 -0.99571 1.14962 -3.07469 1.13524 -3.00262 -0.94374 -3.08371 -0.93838 1.12050 1.01316 3.09557 -1.12658 3.09818 -1.10260 0.95843 -1.12566 0.95674 3.01778 1.08316 -2.10735 -3.02025 0.07242 -1.00421 2.08847 -0.05592 3.07994 3.13481 -0.01252 -3.09067 0.04710 0.00360 3.14137 -1.71345 2.45277 0.42184 1.43389 -0.68308 -2.71401 0.01168 -3.12302 -3.13542 0.01307 -0.25409 2.91084 1.86899 -1.24927 -2.41587 0.74906 0.00666 -3.14154 -3.13108 0.00390 -0.00150 -3.13968 3.13314 -0.00504 -3.11884 0.03143 -0.00049 -3.13341 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0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00006 0.00003 0.00005 -0.00013 -0.00012 -0.00004 0.00000 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00002 -0.00003 0.00002 0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00005 -0.00005 -0.00003 0.00017 0.00015 0.00014 -0.00005 -0.00003 -0.00002 0.00005 0.00002 0.00004 -0.00005 -0.00002 0.00000 0.00001 0.00003 0.00004 -0.00006 0.00000 -0.00003 0.00004 0.00001 0.00004 0.00004 0.00005 0.00003 -0.00006 -0.00002 -0.00005 0.00001 0.00002 0.00004 0.00002 -0.00007 -0.00003 -0.00004 0.00004 0.00001 0.00003 0.00001 -0.00003 0.00003 -0.00004 0.00001 -0.00003 0.00003 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 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0.00004 0.00001 -0.00001 0.00000 -0.00002 2.80542 2.80509 2.80114 2.80182 2.79686 1.94306 2.90780 2.11676 2.08740 2.90874 2.09260 2.11607 2.88418 2.11838 2.09693 2.10884 2.08954 2.08967 2.11268 2.69956 2.68028 2.87763 2.68224 2.90278 2.09839 2.08647 2.66858 2.07334 2.66823 2.07387 2.67582 2.68350 2.66906 2.07061 2.07080 2.67426 2.06958 2.66740 2.07461 2.66988 2.07188 2.67473 2.07185 2.07106 1.94188 1.97333 1.95815 1.94420 1.96152 1.96183 1.92460 1.93858 1.89729 1.90009 1.91281 1.89006 1.92112 1.89617 1.94914 1.91368 1.89552 1.88780 1.99036 1.94699 1.86465 1.89146 1.91023 1.85513 1.90456 1.96735 1.90253 1.88685 1.90760 1.89427 1.89996 1.90584 1.96601 1.91125 1.88494 1.89532 2.13403 2.07002 2.07813 2.14143 2.07020 2.07154 2.02594 1.89138 1.92459 1.87991 1.87393 1.86099 2.12445 2.07153 2.08721 2.12676 2.07046 2.08594 2.14770 2.07153 2.06373 2.08220 2.09854 2.10243 2.08455 2.09666 2.10197 2.10872 2.08732 2.08711 2.11483 2.08163 2.08671 2.10198 2.08737 2.09383 2.09609 2.09178 2.09532 2.08101 2.10177 2.10040 0.99708 -1.11093 3.09441 -3.06401 1.11116 -0.96668 -1.00562 -3.10121 1.10125 3.04724 0.95165 -1.12908 1.13239 -1.01751 -3.03796 -2.93729 1.19600 -0.82445 1.04036 -1.05615 3.12254 -3.02341 1.16326 -0.94123 -1.04820 -3.13403 1.04192 3.01573 0.92990 -1.17733 -0.99564 1.14975 -3.07466 1.13527 -3.00254 -0.94376 -3.08359 -0.93821 1.12057 1.01314 3.09559 -1.12663 3.09810 -1.10263 0.95834 -1.12567 0.95679 3.01775 1.08341 -2.10697 -3.02001 0.07279 -1.00389 2.08891 -0.05586 3.08005 3.13474 -0.01254 -3.09077 0.04697 0.00363 3.14136 -1.71369 2.45257 0.42167 1.43359 -0.68333 -2.71423 0.01168 -3.12304 -3.13536 0.01310 -0.25370 2.91124 1.86933 -1.24892 -2.41554 0.74940 0.00664 -3.14152 -3.13106 0.00396 -0.00150 -3.13970 3.13316 -0.00504 -3.11882 0.03141 -0.00048 -3.13343 3.11725 -0.02955 -0.00213 3.13425 -0.00768 3.13051 3.14049 -0.00450 0.00274 -3.13959 3.13569 -0.00664 0.00248 -3.14118 -3.13388 0.00564 -0.00238 3.13930 3.13995 -0.00155 -0.00020 3.14131 -3.13971 0.00179 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000003 0.002401 0.000502 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.274179e-08 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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 3 4 5 6 7 31 6 21 22 7 23 24 8 25 26 27 28 29 30 9 11 10 12 13 32 33 14 34 15 35 16 17 15 36 37 18 38 19 39 20 40 20 41 42 1.4845 1.4844 1.4823 1.4827 1.4801 1.0282 1.5387 1.1202 1.1046 1.5392 1.1074 1.1198 1.5263 1.121 1.1097 1.1159 1.1057 1.1058 1.118 1.4286 1.4183 1.5228 1.4194 1.5361 1.1104 1.1041 1.4122 1.0972 1.412 1.0974 1.416 1.42 1.4124 1.0957 1.0958 1.4152 1.0952 1.4115 1.0978 1.4128 1.0964 1.4154 1.0964 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 6 6 7 1 1 1 6 6 21 1 1 1 7 7 23 1 1 1 8 8 25 2 2 2 3 3 27 2 2 2 4 4 29 5 5 9 8 8 10 9 9 9 13 13 32 8 8 14 9 9 15 10 10 16 11 11 15 12 12 14 13 13 18 13 13 19 16 16 20 17 17 20 18 18 19 1 1 1 2 2 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 9 9 9 10 10 10 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 4 5 5 7 31 31 6 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 3 27 28 27 28 28 4 29 30 29 30 30 9 11 11 10 12 12 13 32 33 32 33 33 14 34 34 15 35 35 16 17 17 15 36 36 14 37 37 18 38 38 19 39 39 20 40 40 20 41 41 19 42 42 111.2647 113.0667 112.1953 111.3846 112.3781 112.3962 110.2749 111.0745 108.7075 108.8644 109.5953 108.2899 110.0749 108.6438 111.6774 109.6452 108.6037 108.1603 114.0425 111.5538 106.8383 108.3707 109.4478 106.2889 109.1207 112.7177 109.0053 108.1118 109.2986 108.5368 108.8587 109.1951 112.6416 109.5051 108.0029 108.5959 122.2732 118.601 119.0676 122.6936 118.6131 118.6925 116.0761 108.3702 110.2705 107.7126 107.3664 106.6276 121.7222 118.6902 119.5872 121.8552 118.6286 119.515 123.0544 118.6901 118.2425 119.3011 120.2367 120.4611 119.4357 120.1294 120.4346 120.8211 119.5939 119.5832 121.171 119.2685 119.5598 120.4346 119.5982 119.9672 120.0972 119.8501 120.0526 119.2333 120.4224 120.3442 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 5 3 3 3 5 5 5 3 3 3 4 4 4 7 7 7 31 31 31 6 6 6 31 31 31 1 1 1 21 21 21 22 22 22 1 1 1 23 23 23 24 24 24 1 1 25 25 26 26 5 5 11 11 5 5 9 9 8 8 8 12 12 12 8 8 10 10 9 9 32 32 33 33 8 8 34 34 9 9 35 35 10 10 17 17 10 10 16 16 11 11 36 36 13 13 38 38 13 13 39 39 16 16 40 40 17 17 41 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 6 21 22 6 21 22 7 23 24 7 23 24 8 25 26 8 25 26 3 27 28 3 27 28 4 29 30 4 29 30 2 27 28 2 27 28 2 27 28 2 29 30 2 29 30 2 29 30 9 11 9 11 9 11 10 12 10 12 14 34 14 34 13 32 33 13 32 33 15 35 15 35 16 17 16 17 16 17 15 36 15 36 14 37 14 37 18 38 18 38 19 39 19 39 12 37 12 37 20 40 20 40 20 41 20 41 19 42 19 42 18 42 18 57.1199 -63.6605 177.2895 -175.5562 63.6634 -55.3866 -57.6073 -177.6777 63.1078 174.5963 54.526 -64.6885 64.8781 -58.3014 -174.0626 -168.2888 68.5317 -47.2295 59.6191 -60.5031 178.9179 -173.2434 66.6344 -53.9447 -60.0679 -179.5741 59.6905 172.8044 53.2982 -67.4372 -57.0499 65.8684 -176.1665 65.0444 -172.0373 -54.0722 -176.6834 -53.7651 64.2 58.0499 177.363 -64.5485 177.5124 -63.1745 54.914 -64.4957 54.8173 172.9059 62.0606 -120.7421 -173.0477 4.1496 -57.5369 119.6604 -3.2039 176.4674 179.6114 -0.7173 -177.0826 2.6984 0.2063 179.9873 -98.1734 140.5332 24.1695 82.1556 -39.1378 -155.5015 0.6691 -178.9357 -179.6463 0.7489 -14.5582 166.7789 107.0852 -71.5777 -138.4194 42.9178 0.3816 -179.9972 -179.3975 0.2237 -0.0859 -179.8901 179.5155 -0.2888 -178.6965 1.8006 -0.028 -179.5309 178.6055 -1.6947 -0.1223 179.5775 -0.4406 179.3631 179.9391 -0.2573 0.1583 -179.8834 179.6612 -0.3805 0.1433 -179.9762 -179.5557 0.3248 -0.1371 179.8668 179.9048 -0.0913 -0.0118 179.9843 -179.8921 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 244.2059999999999 AuxInfo=1/0/N:20,18,19,15,14,16,17,12,11,6,7,3,4,10,5,13,9,8,2,1/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3/rA:42NNCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2s3;s2s4;s5;s8;s9;s8;s9;s10;s11;s12s14;s13;s13;s16;s17;s18s19;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s2;s10;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.896555 0.000000 1.500076 2.487475 0.000000 1.502185 2.483085 2.453931 0.000000 1.500890 4.304034 2.482966 2.459984 0.000000 2.477287 1.496810 1.541502 2.899606 3.829978 0.000000 2.475619 1.496330 2.900768 1.542740 3.813257 2.458528 0.000000 2.506363 5.228230 2.956437 3.823477 1.512158 4.353616 4.980973 0.000000 3.113268 5.694483 3.562148 4.523393 2.569830 4.660995 5.425775 1.408982 0.000000 3.062496 5.373621 3.772391 4.294298 3.047109 4.471425 4.910561 2.555627 1.505108 0.000000 3.605656 6.097774 3.692689 4.812250 2.495391 5.184606 6.033950 1.405754 2.428350 3.829745 0.000000 4.451272 6.890431 4.647693 5.896403 3.841129 5.709222 6.759985 2.428933 1.406789 2.499715 2.782852 0.000000 3.262121 4.793681 3.537942 4.449699 3.833702 3.748533 4.609644 3.469884 2.536322 1.508609 4.674000 3.297291 0.000000 4.804413 7.217378 4.743145 6.115263 3.794587 6.134846 7.248142 2.437845 2.813222 4.317283 1.395045 2.415954 5.120763 0.000000 5.149294 7.569751 5.150422 6.575472 4.322006 6.367750 7.564568 2.812972 2.438053 3.795610 2.415932 1.394599 4.552238 1.398312 0.000000 3.870605 5.036648 3.588325 5.173076 4.446190 3.713374 5.254539 3.811365 2.935768 2.554188 4.718712 3.281655 1.402310 4.935075 4.313632 0.000000 3.705442 4.612415 4.114256 4.504487 4.585249 3.876489 4.276188 4.595141 3.801226 2.503663 5.893225 4.656192 1.407673 6.468839 5.941783 2.422376 0.000000 4.726437 5.109434 4.197902 5.843244 5.569824 3.814958 5.569021 5.092920 4.323453 3.830250 5.948806 4.618850 2.428773 6.157810 5.558911 1.398288 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2.174387 3.877358 2.669370 3.284849 3.833875 3.154613 4.147790 3.705099 4.055339 4.486006 3.376374 4.670612 4.139240 5.253435 5.030025 1.803194 0.000000 2.116732 3.417596 3.400703 1.107361 2.658023 3.882840 2.177509 4.023820 4.523242 4.037049 5.187801 5.942058 4.440258 6.466577 6.785334 5.376605 4.473515 6.187254 5.420863 6.214897 3.766015 4.217050 0.000000 2.164535 2.729117 2.762340 1.119781 2.790473 3.325375 2.173214 4.257580 5.171220 5.120185 5.063683 6.524335 5.412964 6.445353 7.076935 5.986272 5.669640 6.715524 6.436510 6.928109 2.597076 3.771630 1.803640 0.000000 2.162099 4.540602 2.754152 2.820169 1.121007 4.197845 4.242790 2.159757 3.481941 4.160202 2.566292 4.603180 4.981392 3.975872 4.813604 5.415193 5.830915 6.540481 6.890144 7.208955 2.598191 3.037646 3.135900 2.687130 0.000000 2.093172 4.787979 3.401343 2.573928 1.109655 4.573806 3.994565 2.165305 2.874831 3.012442 3.250235 4.189152 4.069528 4.469300 4.845858 4.924265 4.724813 6.121291 5.961896 6.575291 3.743127 3.706655 2.283392 2.976007 1.784877 0.000000 2.759866 2.172969 2.163484 3.324274 4.103517 1.115939 2.753364 4.484971 4.584407 4.276692 5.397680 5.571013 3.391482 6.256132 6.334258 3.151600 3.625365 3.184646 3.660708 3.452540 3.086769 2.448079 4.122698 4.030571 4.721028 4.757586 0.000000 3.431901 2.118707 2.171399 3.877996 4.635849 1.105729 3.398506 5.096736 5.588616 5.670779 5.636897 6.497909 5.006279 6.539971 6.933903 4.565859 5.409948 4.579327 5.427765 5.032002 2.459849 2.529949 4.919496 4.116399 4.857511 5.495484 1.803475 0.000000 3.432216 2.118899 3.886071 2.174546 4.626282 3.400784 1.105804 5.919613 6.387059 5.793207 6.986630 7.758470 5.550130 8.257874 8.598844 6.174310 5.210738 6.468020 5.557272 6.188294 4.136504 4.920238 2.528785 2.464005 4.931837 4.655976 3.763765 4.222888 0.000000 2.744569 2.171304 3.309974 2.163973 4.080926 2.746073 1.117974 5.050238 5.169159 4.363448 6.274359 6.469747 3.865935 7.380675 7.465671 4.520232 3.437764 4.782864 3.778627 4.456921 4.025368 4.097647 2.457157 3.085899 4.752525 4.158032 2.579700 3.759643 1.805861 0.000000 3.847470 1.028242 3.379217 3.374500 5.280670 2.101578 2.099447 6.219940 6.646910 6.257374 7.089963 7.822973 5.574311 8.199905 8.531239 5.635846 5.404999 5.546882 5.317027 5.391663 3.654734 4.236196 4.235731 3.639024 5.568520 5.763602 2.549718 2.412242 2.409332 2.552649 0.000000 4.250021 6.550587 5.197491 5.162830 3.987700 5.866068 5.824980 3.391861 2.148873 1.110419 4.544457 2.673796 2.151855 4.822133 4.052292 3.204327 2.892950 4.419548 4.197691 4.826335 6.110237 4.904941 4.842180 6.086872 5.045976 3.744574 5.290441 6.747959 6.683268 5.228586 7.267461 0.000000 2.716147 5.070291 3.930347 3.428121 2.634910 4.630882 4.204097 2.722489 2.168607 1.104109 4.118591 3.414842 2.142677 4.897573 4.614715 3.368808 2.688610 4.542271 4.062548 4.827146 4.781151 3.971188 3.068739 4.360410 3.731917 2.286141 4.259947 5.629325 5.016781 3.749334 5.855390 1.775878 0.000000 3.787496 6.107062 3.782147 4.887595 2.702713 5.300236 6.137449 2.170152 3.442938 4.756033 1.097164 3.894568 5.617768 2.174383 3.431343 5.645308 6.818972 6.843014 7.841639 7.858283 3.600913 3.375512 5.276660 4.820780 2.259977 3.472109 5.715897 5.654564 6.970076 6.529438 7.088713 5.494527 4.824711 0.000000 5.253491 7.609222 5.679424 6.557156 4.753086 6.529632 7.296293 3.439425 2.170636 2.702125 3.894822 1.097444 3.324932 3.432167 2.173664 3.352417 4.563269 4.588561 5.536040 5.553082 6.478481 4.937036 6.545955 7.312811 5.583674 4.952385 6.010340 7.119381 8.303354 6.865091 8.356493 2.469898 3.718985 4.991942 0.000000 5.717460 8.051721 5.593065 7.038576 4.712201 6.952253 8.156959 3.460960 3.950982 5.472669 2.180176 3.436874 6.290952 1.095720 2.182789 6.014539 7.679255 7.200780 8.642277 8.438947 5.651450 4.784775 7.366279 7.172653 4.634835 5.361629 7.096796 7.172499 9.106281 8.329409 8.961455 5.895229 5.974861 2.505666 4.343423 0.000000 6.275735 8.676155 6.354571 7.693110 5.468952 7.465139 8.625990 3.945019 3.462249 4.710455 3.435739 2.178941 5.405424 2.182590 1.095820 5.077436 6.782036 6.235460 7.689214 7.459317 6.828164 5.430287 7.861971 8.167777 5.885141 5.916670 7.221863 7.808112 9.654626 8.464895 9.499941 4.748312 5.558049 4.343423 2.502691 2.522969 0.000000 4.023094 5.533376 3.873772 5.361648 4.310578 4.250963 5.630557 3.423842 2.630972 2.814913 4.090262 2.719189 2.176259 4.153196 3.542989 1.095175 3.430022 2.175392 3.916093 3.442132 4.831516 3.061710 5.748164 6.160483 5.156970 4.920119 3.581621 4.659783 6.723042 5.205612 6.110212 3.432109 3.700700 4.968422 2.838764 5.054740 4.145304 0.000000 4.204064 5.320779 5.138993 4.485731 4.821849 5.080123 4.406222 5.006040 4.206863 2.722467 6.389573 5.144409 2.178558 7.040029 6.504168 3.429664 1.097832 3.911051 2.174074 3.441112 6.162976 5.284329 4.140871 5.598074 5.904919 4.551448 4.309097 6.061676 5.063764 3.427227 5.728712 2.889998 2.511916 7.119902 5.009792 8.130875 7.290795 4.339100 0.000000 5.491462 5.799908 5.017252 6.529624 6.278532 4.583275 6.192258 5.730908 5.038123 4.769951 6.413215 5.163554 3.449643 6.509048 5.924551 2.176559 3.909610 1.096393 3.435939 2.178459 5.990001 4.419458 7.045513 7.373541 7.098304 6.897688 3.638799 4.689412 7.199069 5.609146 5.970986 5.303087 5.485803 7.149576 5.036046 7.295501 6.346941 2.497357 5.007417 0.000000 5.631195 5.603651 6.054815 5.836754 6.645287 5.368497 5.109335 6.801136 6.017875 4.719451 8.082192 6.767137 3.455348 8.647603 8.058181 3.917312 2.176003 3.436087 1.096375 2.181670 7.114724 6.178302 5.812650 6.915716 7.664603 6.643952 4.364019 6.092074 5.684485 4.017986 5.585901 4.971386 4.768378 8.788290 6.515229 9.690322 8.737348 5.012448 2.498833 4.346285 0.000000 6.172545 5.841691 6.012315 6.744058 7.241991 5.144965 5.972647 7.095348 6.343449 5.487271 8.104547 6.787823 3.952285 8.449467 7.843952 3.448987 3.444109 2.182975 2.184450 1.095957 7.048861 5.837307 7.086758 7.714626 8.168485 7.603003 4.051666 5.454916 6.746461 5.108115 5.713464 5.897871 5.900417 8.812933 6.538423 9.363713 8.372571 4.347885 4.347386 2.515458 2.518135 0.000000 0.4136743 0.3092637 0.2149988 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= 240 240 241 241 241 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 13530 NPrTT= 68382 LenC2= 12484 LenP2D= 40358. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.76D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 236 236 236 236 237 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -807.167161455676 -807.274815176930 -0.107653721254 -807.466025687703 -0.191210510772 -807.468881926401 -0.002856238699 -807.475146244748 -0.006264318346 -807.475676172453 -0.000529927705 -807.475725310531 -0.000049138078 -807.475729614078 -0.000004303547 -807.475671180389 0.000058433689 -807.475673958212 -0.000002777824 -807.475672991857 0.000000966356 -807.475674263044 -0.000001271187 -807.475674274126 -0.000000011082 -807.475674274611 -0.000000000485 -807.475674274710 -0.000000000099 -807.475674274707 0.000000000003 -807.475674275 16 8.037136910213e+02 -5.012819247062e+03 1.833202864019e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200170 IEndB= 200170 NGot= 402653184 MDV= 402529435 LenX= 402529435 LenY= 402469458 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. -5.40681383e-02 9.78096274e-02 1.73320277e-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 7 7 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 0.001049816 -0.017831590 -0.000004422 0.007980241 0.004973691 0.006656616 -0.000160972 0.012131207 0.000610729 -0.001454307 0.013304267 0.000278975 -0.008041012 0.009584303 0.006738447 -0.000858322 -0.003168300 -0.004945870 -0.004427392 -0.008741855 -0.001531173 -0.003211288 -0.011263462 0.000967910 0.000309931 0.007976314 0.006839651 -0.001149429 -0.004348267 0.019011600 -0.000321082 -0.004954840 -0.000296996 -0.000400472 0.003847856 -0.000201845 -0.000165993 -0.000578700 0.006517824 0.008164586 -0.005516892 -0.005074368 0.010009645 0.003434493 -0.004707108 0.005770331 -0.001576743 -0.001872544 0.000335746 -0.000373375 0.001803871 0.001798731 0.001660483 -0.010154671 -0.008794873 0.005145755 0.004259598 -0.005795178 0.004897242 -0.006361604 -0.001027178 -0.004637580 0.001461801 -0.004807564 -0.002832586 0.001967726 0.000356159 0.000638624 -0.001321469 0.001254574 -0.002569795 -0.003127400 -0.000001561 -0.001547172 -0.002732307 -0.002651256 -0.001111657 -0.002814016 0.000532698 -0.002871786 0.001619325 0.001268950 -0.000208924 0.002096789 0.002052393 0.000666230 -0.000187120 0.002554852 0.002218775 0.000378099 -0.005258122 -0.001461713 -0.002856819 0.001542108 -0.000717591 -0.002454310 0.001825475 0.004175414 -0.006038437 -0.001593691 -0.004499185 0.000609147 0.000142278 0.004741071 0.001250445 0.003886444 -0.003154876 -0.002290053 0.004539493 0.002035551 -0.002013237 0.003223851 -0.001582178 -0.000706327 -0.000498261 -0.000980288 0.006002463 0.000993568 0.000319052 -0.005152033 -0.004838228 0.002050837 0.001817781 -0.004135685 0.002728193 -0.004044668 0.019011600 0.004843464 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -807.483740639507 -807.483749273995 -0.000008634488 -807.483749246496 0.000000027499 -807.483749309006 -0.000000062510 -807.483749318637 -0.000000009632 -807.483749320125 -0.000000001488 -807.483749320145 -0.000000000020 -807.483749320151 -0.000000000007 -807.483749320 8 8.031710633161e+02 -4.959397121121e+03 1.806813490135e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200170 IEndB= 200170 NGot= 402653184 MDV= 402529435 LenX= 402529435 LenY= 402469458 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -13.981729 -13.970440 -9.920010 -9.911002 -9.910232 -9.909707 -9.909571 -9.909067 -9.905099 -9.904151 -9.903084 -9.902443 -9.900872 -9.899578 -9.899570 -9.898361 -9.897498 -9.897465 -9.895451 -9.892430 -0.845423 -0.800407 -0.777472 -0.765900 -0.708445 -0.690333 -0.678351 -0.667600 -0.663074 -0.631841 -0.607820 -0.569539 -0.564856 -0.540147 -0.535983 -0.523154 -0.504493 -0.482969 -0.458018 -0.451329 -0.443329 -0.423126 -0.407323 -0.405617 -0.398295 -0.394604 -0.390285 -0.384505 -0.381241 -0.367511 -0.363817 -0.361182 -0.354266 -0.352457 -0.344492 -0.331242 -0.323804 -0.312258 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H 1S|2S 1.15941 0.83086 0.83106 0.75444 0.88919 1.21723 0.90176 0.06254 0.40179 0.03601 1.15937 0.83103 0.83454 0.75289 0.92299 1.21738 0.89871 0.12320 0.48107 0.07214 1.17433 0.81417 0.73302 0.61560 0.91742 0.91813 0.79859 0.09409 0.17317 0.06776 1.17434 0.81418 0.73412 0.60567 0.82789 0.91414 0.88739 0.02923 0.18778 0.14253 1.17431 0.81407 0.72730 0.70240 0.82082 0.91203 0.90965 0.05467 0.25680 0.19444 1.17432 0.81420 0.73011 0.64953 0.81777 0.92309 0.89085 0.07673 0.21097 0.15566 1.17433 0.81419 0.73025 0.64483 0.90545 0.92258 0.80172 0.15752 0.20482 0.07100 1.17440 0.81384 0.75406 0.42457 0.87629 0.90690 0.79451 -0.01982 -0.23251 0.15752 1.17440 0.81383 0.75252 0.44890 0.88261 0.90521 0.78865 -0.05885 -0.15786 0.13121 1.17421 0.81407 0.71761 0.76656 0.90165 0.90102 0.89450 0.15750 0.16724 0.19650 1.17440 0.81400 0.75259 0.55342 0.88676 0.93259 0.79112 0.09785 0.21655 0.22347 1.17439 0.81401 0.75196 0.54565 0.88772 0.93312 0.79416 0.05243 0.22013 0.21497 1.17445 0.81396 0.76168 0.38608 0.85944 0.79253 0.90831 -0.05490 0.09246 -0.21053 1.17441 0.81414 0.75342 0.53594 0.89347 0.91788 0.79555 0.11791 0.01842 0.22302 1.17441 0.81414 0.75371 0.53637 0.89939 0.91427 0.79214 0.15693 0.00075 0.21684 1.17438 0.81401 0.75108 0.56774 0.88987 0.81580 0.91037 0.18899 0.20867 0.06923 1.17438 0.81406 0.75071 0.55335 0.87068 0.81401 0.92934 0.09748 0.18635 0.19826 1.17442 0.81412 0.75442 0.52831 0.86715 0.80215 0.93323 0.04623 0.17291 0.15871 1.17442 0.81413 0.75439 0.52600 0.88182 0.80759 0.91301 0.17885 0.20809 -0.01800 1.17441 0.81417 0.75352 0.53463 0.87716 0.81343 0.91460 0.11960 0.21169 0.03762 0.50975 0.30033 0.51548 0.26818 0.51615 0.29054 0.50976 0.29937 0.51237 0.28607 0.51387 0.27243 0.50993 0.26937 0.51579 0.28107 0.51582 0.28137 0.51027 0.29118 0.50748 0.22771 0.51004 0.26964 0.51222 0.24779 0.51675 0.24514 0.51642 0.23740 0.51616 0.25735 0.51624 0.25642 0.51560 0.23477 0.51707 0.25869 0.51665 0.26091 0.51675 0.26102 0.51636 0.25816 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 N N 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 -0.084290 -0.293330 -0.306272 -0.317269 -0.566478 -0.443236 -0.426679 0.350242 0.319388 -0.690850 -0.442743 -0.388523 0.476531 -0.244159 -0.258959 -0.390120 -0.388638 -0.251652 -0.240288 -0.250828 0.189917 0.216346 0.193315 0.190868 0.201563 0.213701 0.220697 0.203144 0.202816 0.198542 0.264810 0.220324 0.239983 0.238103 0.246176 0.226490 0.227344 0.249627 0.224238 0.222440 0.222234 0.225474 0.00000 -1.69302974e-01 2.85990238e-02 9.14784330e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4303 0.0727 0.2325 0.4945 -111.2792 -121.6277 -113.3074 -4.8771 -3.3485 -0.7523 4.1255 -6.2229 2.0974 -4.8771 -3.3485 -0.7523 3.6509 10.0748 1.5274 19.7291 27.3371 -19.4598 -11.0177 14.4320 4.1543 10.4418 -3511.1042 -2895.6334 -872.3586 96.3991 -124.6852 -8.8364 157.5583 -28.4063 149.8123 -1067.9242 -778.5624 -590.5108 68.9140 -25.6561 43.3476 0 -807.4837493 5.847E-9 7.088E-6 3.0672376,-4.6265756,1.559338,-3.6260105,-2.4895257,-0.5593341 C01 [X(C18H22N2)] -0.169303 0.028599 0.0914784 @ -0.000006501 0.000017286 0.000004333 0.000014932 0.000034810 0.000009511 0.000005455 -0.000004847 -0.000017357 -0.000003068 -0.000004547 0.000011654 0.000011751 -0.000003744 0.000005946 -0.000024456 -0.000018914 0.000020541 -0.000008533 -0.000012718 -0.000022077 -0.000000197 -0.000000988 0.000007002 -0.000004346 -0.000015863 0.000010276 -0.000005138 0.000002736 -0.000014112 0.000003216 -0.000000481 -0.000008997 0.000004393 0.000005310 -0.000005022 -0.000000372 0.000002767 0.000000912 -0.000002147 -0.000010724 0.000002680 0.000000661 0.000004521 -0.000000907 0.000003670 -0.000003125 0.000000579 0.000001130 0.000000416 -0.000002677 -0.000000267 -0.000000525 -0.000004662 0.000000120 0.000002463 -0.000000432 0.000001057 0.000001497 -0.000004658 -0.000001715 -0.000000643 0.000005989 -0.000003487 -0.000001991 0.000004567 0.000000513 0.000004199 -0.000000488 0.000000845 0.000001892 0.000001713 -0.000002343 0.000002430 0.000002482 -0.000001441 0.000006813 -0.000001932 0.000003744 0.000000447 -0.000002072 0.000000827 -0.000000458 -0.000000261 -0.000001318 0.000004186 0.000004076 0.000002465 0.000003794 0.000005433 0.000003123 -0.000008398 0.000005387 0.000002849 0.000001949 -0.000002595 0.000002438 0.000001872 0.000002738 -0.000002395 -0.000002292 0.000003896 0.000000514 -0.000000435 -0.000002916 -0.000000519 -0.000002710 -0.000001828 0.000001173 -0.000003037 -0.000003137 0.000001082 -0.000003329 -0.000003077 0.000000863 0.000002718 -0.000000134 0.000001103 -0.000002898 -0.000003955 0.000000689 0.000001792 -0.000002291 -0.000000369 -0.000001235 -0.000004130 244.2059999999999 AuxInfo=1/0/N:20,18,19,15,14,16,17,12,11,6,7,3,4,10,5,13,9,8,2,1/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3/rA:42NNCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2s3;s2s4;s5;s8;s9;s8;s9;s10;s11;s12s14;s13;s13;s16;s17;s18s19;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s2;s10;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000216736 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C18H22N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 244.2059999999999 0 1 AuxInfo=1/0/N:20,18,19,15,14,16,17,12,11,6,7,3,4,10,5,13,9,8,2,1/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3/rA:42NNCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2s3;s2s4;s5;s8;s9;s8;s9;s10;s11;s12s14;s13;s13;s16;s17;s18s19;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s2;s10;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23689.inp" -scrdir="/scratch/" chk=000216736-Freq.chk nprocshared=4 mem=7GB #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 000216736 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 14 14 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 (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| 0.000204 0.000044 0.093942 0.026637 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.664357e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1541.9288179317 244 568 244 72 72 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 42 42 42 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 0 244.2059999999999 AuxInfo=1/0/N:20,18,19,15,14,16,17,12,11,6,7,3,4,10,5,13,9,8,2,1/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3/rA:42NNCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2s3;s2s4;s5;s8;s9;s8;s9;s10;s11;s12s14;s13;s13;s16;s17;s18s19;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s2;s10;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.867988 0.000000 1.484532 2.461882 0.000000 1.484370 2.456156 2.450628 0.000000 1.482271 4.273385 2.474929 2.462282 0.000000 2.480867 1.482724 1.538741 2.891821 3.823683 0.000000 2.478120 1.480097 2.892968 1.539228 3.813516 2.447357 0.000000 2.523881 5.262954 3.066758 3.832051 1.526252 4.428442 4.984411 0.000000 3.182502 5.788382 3.806254 4.484646 2.588178 4.867128 5.406402 1.428564 0.000000 3.184205 5.505304 4.088433 4.200012 3.066891 4.785440 4.871217 2.590300 1.522767 0.000000 3.605217 6.127429 3.737007 4.882873 2.532519 5.195633 6.069145 1.418332 2.453825 3.873109 0.000000 4.517528 7.004042 4.899153 5.876302 3.869500 5.925517 6.747550 2.448974 1.419371 2.531565 2.797424 0.000000 3.425485 5.010744 3.974822 4.388858 3.899317 4.191800 4.574719 3.555172 2.595138 1.536085 4.773248 3.357984 0.000000 4.832100 7.286090 4.852455 6.189784 3.848914 6.198896 7.288940 2.472268 2.855298 4.376974 1.412155 2.438985 5.228689 0.000000 5.204884 7.675741 5.350431 6.611006 4.373382 6.522842 7.584426 2.849264 2.474611 3.848570 2.437472 1.411967 4.640362 1.412393 0.000000 3.910693 5.152215 3.933762 5.062529 4.457494 4.021498 5.120096 3.867810 3.000678 2.595630 4.800206 3.385049 1.415986 5.050438 4.435645 0.000000 4.018048 5.024422 4.677553 4.561335 4.745280 4.528475 4.395838 4.740523 3.882729 2.543705 6.049436 4.710172 1.420040 6.608476 6.033185 2.434036 0.000000 4.815023 5.312052 4.605098 5.784958 5.626309 4.219568 5.471960 5.187970 4.411441 3.890603 6.070805 4.730899 2.461917 6.303636 5.696996 1.415152 2.813248 0.000000 4.904998 5.192596 5.259054 5.353333 5.858221 4.710909 4.803512 5.869108 5.054043 3.856062 7.101974 5.755248 2.466552 7.611428 7.014648 2.820969 1.411526 2.439815 0.000000 5.258778 5.337366 5.231830 5.922353 6.243897 4.568214 5.333445 6.062875 5.274443 4.391415 7.117529 5.770527 2.856329 7.486768 6.878426 2.454458 2.449392 1.412840 1.415404 0.000000 2.157422 2.743892 1.120150 2.758053 2.789081 2.176478 3.333655 3.526343 4.547776 5.015955 3.880100 5.593403 5.058956 5.074598 5.827524 5.004762 5.768130 5.667153 6.355539 6.314388 0.000000 2.115634 3.419322 1.104609 3.398594 2.681019 2.174387 3.877359 2.669371 3.284849 3.833875 3.154613 4.147790 3.705099 4.055339 4.486007 3.376373 4.670612 4.139240 5.253435 5.030024 1.803194 0.000000 2.116732 3.417597 3.400703 1.107361 2.658023 3.882841 2.177509 4.023819 4.523242 4.037049 5.187801 5.942058 4.440259 6.466576 6.785333 5.376605 4.473515 6.187255 5.420863 6.214897 3.766014 4.217051 0.000000 2.164535 2.729116 2.762340 1.119781 2.790473 3.325375 2.173214 4.257580 5.171219 5.120185 5.063683 6.524335 5.412964 6.445353 7.076935 5.986272 5.669639 6.715524 6.436509 6.928108 2.597076 3.771630 1.803640 0.000000 2.162099 4.540602 2.754152 2.820169 1.121007 4.197846 4.242790 2.159757 3.481940 4.160202 2.566292 4.603180 4.981392 3.975871 4.813604 5.415193 5.830915 6.540481 6.890144 7.208955 2.598191 3.037647 3.135900 2.687130 0.000000 2.093172 4.787979 3.401343 2.573927 1.109655 4.573806 3.994565 2.165305 2.874830 3.012442 3.250235 4.189151 4.069528 4.469299 4.845857 4.924264 4.724812 6.121291 5.961895 6.575290 3.743127 3.706655 2.283392 2.976007 1.784878 0.000000 2.759866 2.172970 2.163484 3.324273 4.103517 1.115939 2.753365 4.484971 4.584406 4.276691 5.397680 5.571013 3.391482 6.256131 6.334257 3.151600 3.625364 3.184646 3.660707 3.452540 3.086768 2.448078 4.122698 4.030570 4.721028 4.757585 0.000000 3.431901 2.118708 2.171399 3.877996 4.635849 1.105728 3.398506 5.096737 5.588616 5.670779 5.636897 6.497908 5.006279 6.539970 6.933902 4.565858 5.409948 4.579327 5.427765 5.032002 2.459849 2.529948 4.919496 4.116399 4.857511 5.495484 1.803475 0.000000 3.432216 2.118899 3.886071 2.174545 4.626282 3.400784 1.105803 5.919612 6.387058 5.793207 6.986630 7.758469 5.550130 8.257873 8.598843 6.174309 5.210738 6.468020 5.557272 6.188293 4.136503 4.920237 2.528785 2.464004 4.931836 4.655976 3.763764 4.222888 0.000000 2.744569 2.171303 3.309974 2.163973 4.080927 2.746073 1.117973 5.050239 5.169159 4.363449 6.274359 6.469747 3.865936 7.380675 7.465671 4.520233 3.437764 4.782865 3.778627 4.456921 4.025367 4.097647 2.457158 3.085899 4.752525 4.158032 2.579700 3.759642 1.805860 0.000000 3.847470 1.028241 3.379217 3.374500 5.280670 2.101578 2.099447 6.219940 6.646909 6.257374 7.089963 7.822973 5.574311 8.199905 8.531238 5.635846 5.404999 5.546882 5.317027 5.391662 3.654734 4.236196 4.235731 3.639023 5.568520 5.763601 2.549718 2.412242 2.409332 2.552648 0.000000 4.250021 6.550588 5.197491 5.162830 3.987700 5.866069 5.824980 3.391861 2.148873 1.110419 4.544457 2.673796 2.151855 4.822133 4.052292 3.204327 2.892950 4.419548 4.197691 4.826335 6.110237 4.904941 4.842179 6.086871 5.045976 3.744574 5.290441 6.747959 6.683267 5.228586 7.267460 0.000000 2.716147 5.070291 3.930348 3.428121 2.634911 4.630883 4.204097 2.722489 2.168607 1.104108 4.118590 3.414841 2.142676 4.897572 4.614714 3.368807 2.688609 4.542270 4.062547 4.827146 4.781151 3.971188 3.068740 4.360411 3.731918 2.286141 4.259946 5.629324 5.016781 3.749335 5.855390 1.775877 0.000000 3.787496 6.107062 3.782147 4.887594 2.702712 5.300236 6.137449 2.170152 3.442938 4.756033 1.097164 3.894567 5.617767 2.174383 3.431343 5.645308 6.818971 6.843014 7.841638 7.858282 3.600912 3.375512 5.276660 4.820779 2.259977 3.472109 5.715896 5.654563 6.970075 6.529437 7.088713 5.494526 4.824711 0.000000 5.253490 7.609222 5.679423 6.557156 4.753086 6.529633 7.296293 3.439425 2.170637 2.702124 3.894822 1.097444 3.324932 3.432167 2.173664 3.352416 4.563269 4.588561 5.536040 5.553082 6.478480 4.937035 6.545954 7.312810 5.583674 4.952384 6.010339 7.119380 8.303354 6.865091 8.356493 2.469898 3.718984 4.991942 0.000000 5.717459 8.051721 5.593064 7.038575 4.712200 6.952253 8.156959 3.460959 3.950982 5.472669 2.180176 3.436874 6.290951 1.095720 2.182789 6.014538 7.679255 7.200779 8.642276 8.438947 5.651449 4.784775 7.366279 7.172653 4.634834 5.361629 7.096796 7.172499 9.106281 8.329408 8.961454 5.895229 5.974861 2.505666 4.343423 0.000000 6.275735 8.676156 6.354571 7.693109 5.468952 7.465139 8.625990 3.945019 3.462249 4.710455 3.435738 2.178941 5.405424 2.182590 1.095820 5.077436 6.782036 6.235460 7.689214 7.459317 6.828164 5.430288 7.861971 8.167777 5.885141 5.916669 7.221863 7.808112 9.654625 8.464895 9.499941 4.748312 5.558049 4.343423 2.502691 2.522969 0.000000 4.023095 5.533377 3.873772 5.361647 4.310579 4.250964 5.630557 3.423843 2.630973 2.814914 4.090262 2.719189 2.176259 4.153195 3.542990 1.095175 3.430023 2.175392 3.916093 3.442132 4.831516 3.061710 5.748164 6.160483 5.156971 4.920119 3.581621 4.659783 6.723042 5.205612 6.110212 3.432110 3.700699 4.968422 2.838763 5.054739 4.145304 0.000000 4.204064 5.320780 5.138993 4.485731 4.821850 5.080124 4.406222 5.006040 4.206863 2.722467 6.389573 5.144409 2.178558 7.040028 6.504167 3.429665 1.097832 3.911052 2.174074 3.441112 6.162976 5.284329 4.140871 5.598074 5.904920 4.551448 4.309097 6.061676 5.063764 3.427228 5.728712 2.889997 2.511916 7.119902 5.009791 8.130874 7.290794 4.339100 0.000000 5.491462 5.799909 5.017251 6.529623 6.278531 4.583275 6.192258 5.730908 5.038123 4.769951 6.413215 5.163554 3.449642 6.509048 5.924551 2.176559 3.909610 1.096392 3.435939 2.178459 5.990001 4.419457 7.045513 7.373540 7.098304 6.897687 3.638798 4.689412 7.199068 5.609146 5.970985 5.303087 5.485803 7.149576 5.036046 7.295501 6.346941 2.497356 5.007417 0.000000 5.631195 5.603652 6.054815 5.836753 6.645287 5.368498 5.109335 6.801137 6.017875 4.719452 8.082192 6.767138 3.455348 8.647603 8.058181 3.917312 2.176003 3.436087 1.096375 2.181670 7.114724 6.178302 5.812651 6.915716 7.664604 6.643951 4.364019 6.092074 5.684485 4.017987 5.585901 4.971386 4.768378 8.788290 6.515229 9.690322 8.737348 5.012449 2.498834 4.346285 0.000000 6.172546 5.841692 6.012315 6.744057 7.241992 5.144965 5.972647 7.095349 6.343449 5.487271 8.104548 6.787824 3.952285 8.449467 7.843953 3.448988 3.444110 2.182976 2.184450 1.095957 7.048861 5.837307 7.086758 7.714626 8.168486 7.603002 4.051667 5.454916 6.746461 5.108115 5.713464 5.897871 5.900416 8.812934 6.538423 9.363714 8.372572 4.347886 4.347386 2.515459 2.518135 0.000000 C18H22N2 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 0 244.2059999999999 AuxInfo=1/0/N:20,18,19,15,14,16,17,12,11,6,7,3,4,10,5,13,9,8,2,1/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3/rA:42NNCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2s3;s2s4;s5;s8;s9;s8;s9;s10;s11;s12s14;s13;s13;s16;s17;s18s19;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s2;s10;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4136743 0.3092637 0.2149988 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= 13530 NPrTT= 68382 LenC2= 12484 LenP2D= 40358. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.76D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 238 238 239 239 239 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -807.185482134657 -807.286810504503 -0.101328369846 -807.473432788529 -0.186622284026 -807.478042575808 -0.004609787279 -807.483337330051 -0.005294754244 -807.483715441759 -0.000378111708 -807.483767172198 -0.000051730439 -807.483771585269 -0.000004413071 -807.483694359164 0.000077226105 -807.483694486557 -0.000000127393 -807.483694666873 -0.000000180315 -807.483694847558 -0.000000180686 -807.483694855890 -0.000000008332 -807.483694856549 -0.000000000659 -807.483694856604 -0.000000000055 -807.483694856614 -0.000000000010 -807.483694857 16 8.031713570591e+02 -4.959397439715e+03 1.806813569868e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274513. IVT= 200578 IEndB= 200578 NGot= 939524096 MDV= 492602524 LenX= 492602524 LenY= 492542547 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523428 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454086171. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.24D-14 1.00D-09 XBig12= 3.55D+02 7.85D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 6.37D+01 2.01D+00. 126 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 2.54D-01 4.82D-02. 126 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 5.54D-05 5.49D-04. 67 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 1.00D-08 8.78D-06. 3 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 7.54D-13 5.00D-08. 3 vectors produced by pass 6 Test12= 1.24D-14 1.00D-09 XBig12= 5.31D-16 1.52D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 577 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 236.072 11.065 185.015 -18.327 6.508 167.903 397.041 24.074 327.221 -56.416 13.667 335.626 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4533S 2017-11-22T01:57:07.000+01:00 -13.98175 -13.97044 -9.92001 -9.91098 -9.91023 -9.90969 -9.90957 -9.90907 -9.90510 -9.90415 -9.90308 -9.90244 -9.90086 -9.89957 -9.89956 -9.89836 -9.89749 -9.89746 -9.89546 -9.89243 -0.84542 -0.80041 -0.77747 -0.76590 -0.70844 -0.69033 -0.67835 -0.66760 -0.66308 -0.63184 -0.60782 -0.56954 -0.56486 -0.54014 -0.53598 -0.52315 -0.50449 -0.48297 -0.45801 -0.45133 -0.44332 -0.42312 -0.40732 -0.40562 -0.39830 -0.39460 -0.39029 -0.38450 -0.38124 -0.36751 -0.36382 -0.36118 -0.35426 -0.35246 -0.34449 -0.33124 -0.32380 -0.31225 -0.30739 -0.30068 -0.29515 -0.29493 -0.29125 -0.28551 -0.28478 -0.27579 -0.22086 -0.21753 -0.21367 -0.20827 -0.16102 -0.15614 -0.03863 -0.03652 -0.02700 -0.02591 0.06878 0.07940 0.09042 0.09410 0.10056 0.10596 0.10725 0.11586 0.12172 0.12698 0.13126 0.13275 0.13483 0.14010 0.14299 0.14434 0.14955 0.15091 0.15878 0.16060 0.16409 0.17043 0.17958 0.18199 0.18544 0.19148 0.19683 0.20344 0.20465 0.20978 0.21364 0.21653 0.21998 0.23102 0.23583 0.24299 0.25012 0.25172 0.26404 0.27051 0.27980 0.29186 0.30447 0.30703 0.31045 0.31819 0.32151 0.32562 0.33266 0.34127 0.34413 0.35154 0.35307 0.35620 0.36335 0.36852 0.37149 0.37468 0.37970 0.38547 0.39230 0.39842 0.40414 0.40522 0.41222 0.41634 0.42563 0.42823 0.43088 0.43788 0.44325 0.45274 0.45984 0.46610 0.47487 0.48153 0.48542 0.49495 0.50644 0.51763 0.52048 0.52607 0.53485 0.55565 0.56483 0.58918 0.59784 0.60421 0.61506 0.62161 0.63039 0.63725 0.64074 0.66755 0.67052 0.69125 0.69708 0.72836 0.74328 0.75357 0.75878 0.77111 0.79577 0.84575 0.87210 0.88053 0.89309 0.90296 0.91195 0.92277 0.92644 0.93551 0.94648 0.97316 0.98054 0.98254 0.99350 1.00439 1.00656 1.02996 1.03632 1.05844 1.07035 1.08496 1.08815 1.09578 1.11939 1.12910 1.14906 1.16941 1.17443 1.19931 1.20463 1.21146 1.21504 1.23126 1.25497 1.26755 1.29918 1.30438 1.37376 1.39389 1.46303 1.48157 1.49246 1.51107 1.52051 1.61675 22.31636 22.38348 22.51967 22.54987 22.55958 22.56664 22.58541 22.59305 22.62300 22.64841 22.66030 22.68439 22.69025 22.69230 22.70051 22.71728 22.78784 22.79873 31.50731 31.55483 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 N N 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 -0.084323 -0.293359 -0.306301 -0.317261 -0.566564 -0.443208 -0.426584 0.350274 0.319733 -0.690943 -0.442782 -0.388471 0.476531 -0.244224 -0.258991 -0.390258 -0.388610 -0.251632 -0.240220 -0.250902 0.189939 0.216326 0.193324 0.190856 0.201599 0.213704 0.220675 0.203149 0.202785 0.198543 0.264816 0.220318 0.239968 0.238121 0.246126 0.226508 0.227349 0.249572 0.224260 0.222433 0.222220 0.225507 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 N N C C C C C C C C C C C C C C C C C C -0.084323 -0.028543 0.099963 0.066919 -0.151261 -0.019385 -0.025256 0.350274 0.319733 -0.230658 -0.204661 -0.142345 0.476531 -0.017716 -0.031643 -0.140686 -0.164350 -0.029199 -0.018001 -0.025395 0.00000 1.67100710e-01 -2.32481764e-02 -9.70487729e-02 2.36072423e+02 1.10649159e+01 1.85014968e+02 -1.83273857e+01 6.50825985e+00 1.67902970e+02 -18.0196 -10.5011 -9.5518 -0.0009 -0.0009 -0.0008 3.8938 22.4468 40.9524 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -12.8671 20.6643 40.8704 51.3267 62.7690 77.6779 140.8682 159.6288 190.9377 235.7955 249.8166 266.1696 286.8255 308.1660 327.6460 384.8574 391.6819 400.3341 425.7609 455.0964 458.2485 468.7277 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