Gaussian 09 GINC-KIMIK2131 CBGUSER 000035994 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 182.15649999999994 0 1 AuxInfo=1/0/N:14,15,12,13,9,10,11,6,7,8,3,4,5,2,1/E:(1,2)(5,6,7)(8,9,10)(11,12,13)/rA:40NCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s2s4;s2s5;s3s4;s3s5;s4s5;s2;s1s12;s1;s1;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22094.inp" -scrdir="/scratch/" chk=000035994.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000035994 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 14 15 15 15 13 14 15 6 7 8 12 6 9 10 16 7 9 11 17 8 10 11 18 19 20 21 22 23 24 25 26 27 28 29 30 13 31 32 33 34 35 36 37 38 39 40 1.4581 1.464 1.464 1.5471 1.5471 1.5471 1.5309 1.5387 1.5376 1.5377 1.0958 1.5387 1.5378 1.5377 1.0958 1.5387 1.5376 1.5377 1.0958 1.0977 1.0977 1.0944 1.0974 1.0974 1.0946 1.0969 1.097 1.097 1.0969 1.097 1.0969 1.5229 1.098 1.0956 1.0937 1.0933 1.0971 1.0962 1.0941 1.0962 1.0959 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 13 13 14 6 6 6 7 7 8 6 6 6 9 9 10 7 7 7 9 9 11 8 8 8 10 10 11 2 2 2 3 3 19 2 2 2 4 4 21 2 2 2 5 5 23 3 3 3 4 4 25 3 3 3 5 5 27 4 4 4 5 5 29 2 2 2 13 13 31 1 1 1 12 12 33 1 1 1 35 35 36 1 1 1 38 38 39 1 1 1 2 2 2 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 15 15 7 8 12 8 12 12 9 10 16 10 16 16 9 11 17 11 17 17 10 11 18 11 18 18 3 19 20 19 20 20 4 21 22 21 22 22 5 23 24 23 24 24 4 25 26 25 26 26 5 27 28 27 28 28 5 29 30 29 30 30 13 31 32 31 32 32 12 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 110.6112 110.6236 110.2824 108.6324 108.6176 110.3068 108.6288 110.3042 110.2995 109.2195 109.2086 109.706 109.2454 109.7241 109.7203 109.2183 109.2229 109.7524 109.2385 109.6699 109.722 109.2179 109.212 109.746 109.2468 109.6777 109.7236 110.4563 110.2886 110.2291 109.523 109.5972 106.6701 110.4478 112.2099 110.4351 106.7482 109.7966 107.0765 110.4525 110.3639 112.0956 109.7516 107.0799 106.9786 110.0568 109.9793 109.9557 109.9671 109.9557 106.875 110.0578 109.9539 109.9875 109.9486 109.9718 106.8699 110.0537 109.9339 110.0151 109.9316 110.0211 106.8335 111.0029 110.0287 107.151 110.0509 111.5469 106.9419 109.9558 108.8498 107.3045 112.3608 110.3377 107.8764 110.2858 112.5914 112.0326 107.4908 104.6832 109.366 112.1912 110.5883 110.6697 108.3513 108.3835 106.4497 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 14 14 14 15 15 15 13 13 13 15 15 15 13 13 13 14 14 14 7 7 7 8 8 8 12 12 12 6 6 6 8 8 8 12 12 12 6 6 6 7 7 7 12 12 12 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 16 16 16 6 6 6 10 10 10 16 16 16 6 6 6 9 9 9 16 16 16 9 9 9 11 11 11 17 17 17 7 7 7 11 11 11 17 17 17 7 7 7 9 9 9 17 17 17 10 10 10 11 11 11 18 18 18 8 8 8 11 11 11 18 18 18 8 8 8 10 10 10 18 18 18 2 2 2 31 31 31 32 32 32 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 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 4 4 4 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 33 34 12 33 34 35 36 37 35 36 37 38 39 40 38 39 40 3 19 20 3 19 20 3 19 20 4 21 22 4 21 22 4 21 22 5 23 24 5 23 24 5 23 24 13 31 32 13 31 32 13 31 32 2 19 20 2 19 20 2 19 20 4 25 26 4 25 26 4 25 26 5 27 28 5 27 28 5 27 28 2 21 22 2 21 22 2 21 22 3 25 26 3 25 26 3 25 26 5 29 30 5 29 30 5 29 30 2 23 24 2 23 24 2 23 24 3 27 28 3 27 28 3 27 28 4 29 30 4 29 30 4 29 30 1 33 34 1 33 34 1 33 34 -61.4101 62.0692 178.563 176.0929 -60.4277 56.066 -170.7907 -50.7341 73.0346 -48.0947 71.9619 -164.2694 62.0538 -176.8513 -59.1397 -60.635 60.4599 178.1715 58.9848 -62.2246 -179.7519 -59.0043 179.7863 62.259 179.9979 58.7884 -58.7388 -58.9919 -177.9664 62.6529 58.9902 -59.9844 -179.3651 179.9935 61.0189 -58.3617 58.9941 -62.5498 178.3159 -58.9972 179.4588 60.3245 179.9965 58.4525 -60.6817 -178.3682 59.5689 -56.3498 -58.358 179.5791 63.6604 61.643 -60.4198 -176.3386 -59.6948 61.9682 178.6676 59.7189 -178.6181 -61.9187 -179.9936 -58.3306 58.3688 59.8279 -61.4735 -178.9001 -59.563 179.1356 61.709 -179.8844 58.8142 -58.6124 -59.8386 178.8988 61.4746 59.559 -61.7035 -179.1278 179.8827 58.6202 -58.8041 59.7083 -178.05 -62.3132 -59.7047 62.5369 178.2738 179.9684 -57.7899 57.9469 -59.8393 61.4694 178.8887 59.5641 -179.1272 -61.7078 179.85 -58.8413 58.578 59.8398 -178.9344 -61.5501 -59.5607 61.6651 179.0493 -179.8146 -58.5889 58.7954 -59.7055 62.2001 177.9796 59.7109 -178.3835 -62.604 -179.971 -58.0654 57.7141 59.8365 -178.8977 -61.4861 -59.5583 61.7074 179.119 -179.8561 -58.5904 58.8213 -59.8373 178.9355 61.549 59.5612 -61.6659 -179.0524 179.8308 58.6037 -58.7828 -179.2362 59.3617 -61.0672 -57.1863 -178.5884 60.9828 61.344 -60.0581 179.513 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 240 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 40 40 40 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= 9870 NPrTT= 48595 LenC2= 9290 LenP2D= 31145. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.27D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00384 0.00444 0.00845 0.00893 0.00923 0.00936 0.00942 0.01073 0.01079 0.01119 0.02495 0.02711 0.02761 0.03343 0.03881 0.04113 0.04130 0.04331 0.04362 0.04515 0.04599 0.04619 0.04635 0.04669 0.04702 0.04810 0.04851 0.04919 0.04970 0.05201 0.05259 0.05632 0.06095 0.06175 0.06221 0.07016 0.07048 0.07180 0.07211 0.07299 0.07510 0.07743 0.07756 0.07771 0.07815 0.07835 0.07893 0.07992 0.08154 0.08701 0.08743 0.08878 0.09040 0.09188 0.09484 0.09639 0.09770 0.12495 0.12839 0.14726 0.14774 0.15551 0.15974 0.15989 0.16005 0.16051 0.16150 0.17818 0.19030 0.23825 0.24731 0.24798 0.24847 0.25350 0.25417 0.26136 0.26261 0.26343 0.26866 0.27809 0.28496 0.28836 0.29248 0.30699 0.33128 0.33521 0.33844 0.33939 0.33952 0.33971 0.33989 0.34004 0.34017 0.34020 0.34025 0.34032 0.34032 0.34046 0.34105 0.34130 0.34144 0.34151 0.34160 0.34215 0.34287 0.34312 0.34350 0.34397 0.34647 0.35700 0.36382 0.36916 0.40607 RFO step: Lambda=-7.06005268D-09. 1 2 0.00029394 0.00000007 0.00000004 0.00000001 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 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 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 2.80874 2.79115 2.79158 2.94949 2.94695 2.94740 2.93919 2.93112 2.93404 2.93428 2.09460 2.93544 2.93387 2.93545 2.09484 2.93576 2.93370 2.93525 2.09472 2.09768 2.09731 2.09459 2.09797 2.09689 2.09507 2.09581 2.09546 2.09531 2.09548 2.09544 2.09579 2.91745 2.09669 2.09669 2.12028 2.09134 2.08796 2.11969 2.08362 2.11893 2.08831 2.08808 1.97685 1.94555 1.94493 1.88778 1.88238 1.88999 1.89509 1.95539 1.95084 1.90700 1.90795 1.90993 1.91133 1.91397 1.91358 1.91436 1.90773 1.90790 1.90888 1.91272 1.91221 1.91261 1.90922 1.90775 1.90843 1.91341 1.91238 1.94140 1.90876 1.90849 1.91726 1.91976 1.86662 1.93177 1.92082 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0.00006 0.00005 0.00003 0.00007 0.00004 0.00002 0.00006 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00003 0.00001 0.00000 0.00002 0.00000 0.00005 0.00005 0.00008 0.00006 0.00006 0.00009 0.00005 0.00005 0.00007 -0.00002 -0.00003 -0.00001 0.00001 -0.00001 0.00002 -0.00004 -0.00005 -0.00003 -0.00003 -0.00004 0.00000 -0.00002 -0.00004 0.00000 0.00001 0.00000 0.00003 0.00005 0.00009 0.00007 0.00005 0.00009 0.00008 0.00002 0.00006 0.00004 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00004 -0.00001 0.00001 -0.00002 0.00003 0.00005 0.00002 0.00001 0.00003 0.00000 0.00042 0.00034 0.00044 0.00052 0.00044 0.00054 0.00046 0.00038 0.00048 2.80864 2.79116 2.79158 2.94955 2.94698 2.94742 2.93907 2.93107 2.93404 2.93428 2.09460 2.93537 2.93388 2.93546 2.09484 2.93570 2.93369 2.93527 2.09473 2.09768 2.09731 2.09460 2.09798 2.09689 2.09507 2.09580 2.09545 2.09530 2.09547 2.09543 2.09578 2.91747 2.09671 2.09670 2.12032 2.09133 2.08794 2.11970 2.08361 2.11893 2.08829 2.08808 1.97695 1.94557 1.94497 1.88776 1.88237 1.88997 1.89508 1.95535 1.95094 1.90702 1.90793 1.90994 1.91134 1.91396 1.91358 1.91434 1.90777 1.90792 1.90886 1.91271 1.91219 1.91267 1.90919 1.90776 1.90841 1.91340 1.91236 1.94141 1.90872 1.90845 1.91731 1.91977 1.86663 1.93177 1.92078 1.91210 1.90911 1.92131 1.86773 1.93308 1.90861 1.92614 1.92006 1.90723 1.86763 1.90973 1.92083 1.92204 1.92072 1.92047 1.86982 1.90902 1.92198 1.91995 1.92123 1.92017 1.87129 1.91216 1.91923 1.92055 1.91965 1.92162 1.87033 2.02451 1.89979 1.88033 1.87589 1.91212 1.86517 1.96834 1.93611 1.86458 1.91707 1.90802 1.86604 1.90891 1.97407 1.92587 1.88507 1.88061 1.88661 1.98083 1.91503 1.91412 1.88235 1.88334 1.88554 -1.11427 1.04454 3.07226 2.95872 -1.16566 0.86206 3.12976 -1.05177 1.06394 -0.94290 1.15874 -3.00873 1.11224 -3.06391 -0.99541 -1.11533 0.99171 3.06020 1.02123 -1.09963 -3.13818 -1.02525 3.13708 1.09853 -3.13937 1.02296 -1.01559 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|Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000003 0.001785 0.000294 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.302315e-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 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 14 15 15 15 13 14 15 6 7 8 12 6 9 10 16 7 9 11 17 8 10 11 18 19 20 21 22 23 24 25 26 27 28 29 30 13 31 32 33 34 35 36 37 38 39 40 1.4863 1.477 1.4772 1.5608 1.5595 1.5597 1.5554 1.5511 1.5526 1.5528 1.1084 1.5534 1.5525 1.5534 1.1085 1.5535 1.5524 1.5533 1.1085 1.11 1.1098 1.1084 1.1102 1.1096 1.1087 1.1091 1.1089 1.1088 1.1089 1.1089 1.109 1.5438 1.1095 1.1095 1.122 1.1067 1.1049 1.1217 1.1026 1.1213 1.1051 1.105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 13 13 14 6 6 6 7 7 8 6 6 6 9 9 10 7 7 7 9 9 11 8 8 8 10 10 11 2 2 2 3 3 19 2 2 2 4 4 21 2 2 2 5 5 23 3 3 3 4 4 25 3 3 3 5 5 27 4 4 4 5 5 29 2 2 2 13 13 31 1 1 1 12 12 33 1 1 1 35 35 36 1 1 1 38 38 39 1 1 1 2 2 2 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 15 15 7 8 12 8 12 12 9 10 16 10 16 16 9 11 17 11 17 17 10 11 18 11 18 18 3 19 20 19 20 20 4 21 22 21 22 22 5 23 24 23 24 24 4 25 26 25 26 26 5 27 28 27 28 28 5 29 30 29 30 30 13 31 32 31 32 32 12 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 113.2652 111.4716 111.4364 108.1619 107.8524 108.2886 108.5805 112.0355 111.7748 109.2632 109.3177 109.4312 109.5114 109.6626 109.64 109.6845 109.3048 109.3146 109.3708 109.5906 109.5617 109.5847 109.3901 109.3061 109.3447 109.6302 109.5715 111.2341 109.3641 109.3482 109.8511 109.994 106.9495 110.682 110.055 109.5565 109.3795 110.0825 107.014 110.757 109.3553 110.3603 110.008 109.2779 107.0085 109.4192 110.0562 110.1252 110.0489 110.0349 107.1317 109.3792 110.1203 110.0061 110.0795 110.0169 107.2161 109.5586 109.9643 110.0392 109.9878 110.1016 107.1604 115.9949 108.8481 107.7349 107.4772 109.5604 106.8693 112.7753 110.9274 106.833 109.8419 109.3207 106.9208 109.373 113.1055 110.3448 108.0068 107.7477 108.0968 113.494 109.7239 109.6722 107.8495 107.9077 108.0312 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 14 14 14 15 15 15 13 13 13 15 15 15 13 13 13 14 14 14 7 7 7 8 8 8 12 12 12 6 6 6 8 8 8 12 12 12 6 6 6 7 7 7 12 12 12 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 16 16 16 6 6 6 10 10 10 16 16 16 6 6 6 9 9 9 16 16 16 9 9 9 11 11 11 17 17 17 7 7 7 11 11 11 17 17 17 7 7 7 9 9 9 17 17 17 10 10 10 11 11 11 18 18 18 8 8 8 11 11 11 18 18 18 8 8 8 10 10 10 18 18 18 2 2 2 31 31 31 32 32 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 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 4 4 4 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 12 33 34 12 33 34 35 36 37 35 36 37 38 39 40 38 39 40 3 19 20 3 19 20 3 19 20 4 21 22 4 21 22 4 21 22 5 23 24 5 23 24 5 23 24 13 31 32 13 31 32 13 31 32 2 19 20 2 19 20 2 19 20 4 25 26 4 25 26 4 25 26 5 27 28 5 27 28 5 27 28 2 21 22 2 21 22 2 21 22 3 25 26 3 25 26 3 25 26 5 29 30 5 29 30 5 29 30 2 23 24 2 23 24 2 23 24 3 27 28 3 27 28 3 27 28 4 29 30 4 29 30 4 29 30 1 33 34 1 33 34 1 33 -63.8541 59.835 176.0187 169.5192 -66.7917 49.392 179.3198 -60.2637 60.9603 -54.0349 66.3816 -172.3944 63.7225 -175.5535 -57.0388 -63.8976 56.8263 175.341 58.5141 -63.0004 -179.8027 -58.7416 179.7439 62.9416 -179.8663 58.6192 -58.1831 -58.2472 -179.2707 63.3266 58.5386 -62.4848 -179.8875 -177.5259 61.4507 -55.952 58.6086 -62.788 179.7564 -58.3757 -179.7722 62.7722 177.5335 56.137 -61.3186 -175.0253 63.6748 -51.8627 -55.8211 -177.121 67.3414 66.3087 -54.9912 -170.5287 -59.8425 61.3874 178.8511 59.9867 -178.7834 -61.3197 -179.9251 -58.6952 58.7684 59.5633 -61.479 -179.368 -60.1465 178.8112 60.9221 179.5037 58.4614 -59.4276 -59.4694 179.4354 61.4763 60.207 -60.8882 -178.8473 -179.4294 59.4754 -58.4837 59.9607 -178.6164 -61.3028 -59.9446 61.4783 178.7919 -179.8585 -58.4357 58.8779 -59.8936 61.1532 178.983 59.9715 -178.9818 -61.152 -179.9061 -58.8594 58.9705 60.0468 -178.9557 -61.1392 -60.0512 60.9463 178.7628 179.8087 -59.1938 58.6226 -60.2395 60.7716 177.9752 59.6253 -179.3636 -62.16 179.5976 -59.3913 57.8123 59.7937 -179.0863 -61.1454 -60.0988 61.0211 178.962 179.7587 -59.1214 58.8195 -59.8919 179.1248 61.2565 60.1201 -60.8632 -178.7315 -179.7013 59.3154 -58.5529 -165.979 69.7337 -47.2925 -43.9499 -168.2372 74.7366 71.8188 -52.4686 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 182.15649999999994 AuxInfo=1/0/N:14,15,12,13,9,10,11,6,7,8,3,4,5,2,1/E:(1,2)(5,6,7)(8,9,10)(11,12,13)/rA:40NCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s2s4;s2s5;s3s4;s3s5;s4s5;s2;s1s12;s1;s1;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.799901 0.000000 6.292561 2.534770 0.000000 5.783664 2.534642 2.520123 0.000000 5.793169 2.534772 2.520031 2.520117 0.000000 4.967507 1.547053 1.538746 2.949747 2.949599 0.000000 4.306873 1.547136 2.949851 1.538665 2.949901 2.513251 0.000000 4.319422 1.547128 2.949756 2.949694 1.538743 2.513011 2.513255 0.000000 6.590817 2.961512 1.537645 1.537790 2.946764 2.507956 2.507987 3.548418 0.000000 6.598993 2.961559 1.537658 2.946858 1.537646 2.507797 3.548559 2.507929 2.507472 0.000000 6.118273 2.961545 2.946829 1.537748 1.537739 3.548411 2.508026 2.507912 2.507555 2.507560 0.000000 2.441480 1.530945 3.888989 3.888860 3.888926 2.526083 2.526112 2.526032 4.361800 4.361766 4.361765 0.000000 1.458075 2.516787 5.051314 4.382786 4.406232 3.883485 2.965350 2.999590 5.271748 5.291041 4.660545 1.522882 0.000000 1.464047 4.281441 6.602196 6.128685 6.602107 5.203820 4.590115 5.203685 6.785639 7.213877 6.785545 2.874991 2.402570 0.000000 1.463956 4.918035 7.452532 6.602762 6.590240 6.240928 5.200028 5.183987 7.620988 7.610059 6.784567 3.749285 2.402675 2.402610 0.000000 7.127279 3.486118 1.095773 3.472621 3.472480 2.169228 3.941341 3.941236 2.168492 2.168455 3.937822 4.687780 5.975116 7.329104 8.363371 0.000000 6.348520 3.486440 3.472178 1.095798 3.472615 3.941280 2.169768 3.941584 2.167945 3.937492 2.168573 4.688292 4.992866 6.589536 7.038570 4.308049 0.000000 6.363083 3.486484 3.472158 3.472627 1.095794 3.941075 3.941721 2.169752 3.937473 2.167915 2.168583 4.688216 5.027797 7.329621 7.018215 4.307987 4.308662 0.000000 5.092175 2.185422 2.168332 3.344100 3.952198 1.097716 2.769221 3.477509 2.753760 3.463794 4.295064 2.763357 4.171818 5.012031 6.432508 2.487944 4.155849 4.985644 0.000000 5.098188 2.184623 2.169242 3.952279 3.343878 1.097660 3.477176 2.768312 3.464456 2.754235 4.294978 2.762027 4.187595 5.414483 6.421982 2.489291 4.985777 4.155531 1.761001 0.000000 3.983064 2.207085 3.942116 2.129681 3.327697 3.488780 1.094350 2.777923 3.437866 4.280592 2.715532 2.808679 2.641323 4.408729 4.601281 4.976628 2.440774 4.139358 3.788738 4.349246 0.000000 4.429011 2.187114 3.350960 2.171519 3.954959 2.774888 1.097391 3.478509 2.760611 4.300230 3.465788 2.762095 3.307294 4.350516 5.396615 4.163380 2.490162 4.988058 2.578208 3.778634 1.762716 0.000000 4.450742 2.186245 3.349009 3.954080 2.171056 2.772695 3.478020 1.097447 4.298704 2.758987 3.465430 2.761649 3.360790 5.412506 5.371072 4.161215 4.987404 2.490227 3.777083 2.575028 3.788638 4.334616 0.000000 3.991581 2.205876 3.943980 3.331269 2.134330 3.488108 2.779095 1.094634 4.283605 3.440847 2.721092 2.804338 2.676090 5.058594 4.577527 4.978191 4.143276 2.445535 4.348961 3.786138 2.595129 3.788839 1.761877 0.000000 6.699022 3.349384 2.172623 2.172594 3.948049 2.755861 2.755696 4.293144 1.096950 3.466439 3.466445 4.519201 5.497445 6.653906 7.788642 2.496845 2.496154 4.981037 2.545865 3.752228 3.731368 2.553339 5.019863 5.013114 0.000000 7.626957 3.964225 2.172336 2.172462 3.339227 3.466930 3.466941 4.293372 1.096967 2.757303 2.757342 5.415505 6.271005 7.864023 8.604148 2.495214 2.494317 4.149428 3.750689 4.309067 4.274176 3.757085 5.016514 4.992793 1.762171 0.000000 7.634142 3.964248 2.172342 3.339283 2.172263 3.466823 4.293457 3.466876 2.757244 1.096991 2.757270 5.415476 6.287505 8.242851 8.594283 2.495203 4.149356 2.494283 4.308246 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0.67882 0.87641 0.89225 0.92111 0.07891 0.14958 0.22846 1.17428 0.81408 0.73205 0.62789 0.80600 0.91970 0.93397 0.02033 0.16170 0.24846 1.17424 0.81429 0.73463 0.68741 0.94074 0.85462 0.90562 0.22628 0.13226 0.19571 1.17426 0.81425 0.73595 0.67294 0.89630 0.87082 0.93020 0.18879 0.15831 0.20267 0.52431 0.27513 0.52443 0.27376 0.52437 0.27374 0.51976 0.27491 0.51958 0.27279 0.52276 0.26646 0.52008 0.27202 0.51979 0.26962 0.52282 0.27185 0.52023 0.28299 0.52026 0.27879 0.52025 0.27866 0.52018 0.28194 0.52001 0.27820 0.52027 0.28280 0.51595 0.25666 0.52150 0.25895 0.52497 0.27112 0.52461 0.23302 0.51703 0.26317 0.51770 0.29123 0.51911 0.23768 0.51860 0.29492 0.51735 0.25542 0.51765 0.25482 -0.1994 0.1420 0.9475 0.9786 -94.4565 -92.7160 -96.0279 0.4691 4.1398 -0.4311 -0.0564 1.6841 -1.6277 0.4691 4.1398 -0.4311 -9.5132 -1.1766 -5.5485 -0.5709 2.1993 13.9023 -13.9647 -0.2582 -2.6600 -1.9282 -3756.8318 -730.9576 -592.1099 -7.7933 25.2917 0.4400 -6.1046 -11.2483 3.6604 -755.6773 -788.7100 -223.6907 -4.6533 -9.7811 1.2702 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.15649999999994 AuxInfo=1/0/N:14,15,12,13,9,10,11,6,7,8,3,4,5,2,1/E:(1,2)(5,6,7)(8,9,10)(11,12,13)/rA:40NCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s2s4;s2s5;s3s4;s3s5;s4s5;s2;s1s12;s1;s1;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.923683 0.000000 6.418397 2.568185 0.000000 6.042858 2.560462 2.534541 0.000000 5.949590 2.561956 2.533943 2.537928 0.000000 5.042283 1.560801 1.551081 2.962234 2.961565 0.000000 4.558444 1.559458 2.975431 1.553369 2.973350 2.526930 0.000000 4.434623 1.559696 2.971619 2.973423 1.553538 2.522171 2.532704 0.000000 6.806717 3.005302 1.552625 1.552538 2.974287 2.530909 2.539295 3.585807 0.000000 6.725594 3.008011 1.552753 2.974432 1.552445 2.531867 3.588465 2.537799 2.536159 0.000000 6.365536 2.997928 2.970002 1.553372 1.553267 3.572141 2.534037 2.535426 2.534393 2.533823 0.000000 2.523734 1.555352 3.918780 3.952457 3.951011 2.525627 2.582835 2.579065 4.417103 4.417413 4.444383 0.000000 1.486324 2.628205 5.188732 4.576968 4.642859 3.953149 3.114065 3.210566 5.436602 5.493497 4.916915 1.543848 0.000000 1.477012 4.557923 6.871457 6.633542 6.897053 5.395713 5.091489 5.429162 7.215644 7.460048 7.239167 3.046326 2.474869 0.000000 1.477240 5.042612 7.600661 6.894057 6.768640 6.327841 5.463546 5.306131 7.867347 7.759060 7.065744 3.828010 2.449244 2.441031 0.000000 7.225151 3.525107 1.108416 3.500313 3.499675 2.185941 3.976375 3.972149 2.190289 2.190109 3.975844 4.708088 6.090662 7.546568 8.486690 0.000000 6.651336 3.518579 3.499883 1.108543 3.502395 3.965524 2.186534 3.975111 2.189377 3.977668 2.189737 4.760656 5.186007 7.177935 7.383830 4.348707 0.000000 6.504031 3.519606 3.499737 3.502435 1.108480 3.964513 3.973796 2.186524 3.978367 2.189760 2.189723 4.757428 5.283892 7.590180 7.180442 4.348676 4.349262 0.000000 5.160744 2.194817 2.192577 3.358509 3.975250 1.110044 2.777652 3.493408 2.779841 3.501185 4.325812 2.740169 4.175752 5.211534 6.513675 2.514706 4.178486 5.020891 0.000000 5.081091 2.194466 2.194272 3.975731 3.357782 1.109848 3.496530 2.770951 3.501419 2.782493 4.325612 2.736186 4.223803 5.443997 6.417548 2.517272 5.021649 4.177240 1.783893 0.000000 4.242905 2.201358 3.985184 2.187277 3.368065 3.501046 1.108411 2.790016 3.501429 4.338268 2.776045 2.844974 2.783649 4.935853 4.881791 5.029567 2.505331 4.184435 3.793758 4.357652 0.000000 4.679003 2.196251 3.375354 2.197686 3.986686 2.783100 1.110200 3.502691 2.792811 4.343232 3.505185 2.794179 3.376123 4.888601 5.660261 4.192782 2.519868 5.030326 2.571551 3.792410 1.783607 0.000000 4.472452 2.193424 3.362893 3.983028 2.196449 2.769344 3.500505 1.109626 4.333801 2.785167 3.505138 2.787339 3.530450 5.479524 5.400767 4.178705 5.028371 2.521764 3.780374 2.554230 3.802609 4.354751 0.000000 4.107331 2.205680 3.985105 3.376118 2.186294 3.500168 2.797212 1.108662 4.342274 3.499591 2.782118 2.843944 2.896142 5.292529 4.701378 5.028395 4.195182 2.499839 4.360126 3.787419 2.596213 3.809621 1.783285 0.000000 6.919308 3.394783 2.195836 2.195665 3.985302 2.783715 2.790359 4.336735 1.109054 3.505212 3.504075 4.566869 5.620692 7.105228 8.039318 2.520820 2.522144 5.032103 2.571089 3.794086 3.794793 2.584055 5.058022 5.071609 0.000000 7.858460 4.017888 2.196584 2.195347 3.370282 3.501307 3.507366 4.337618 1.108868 2.785860 2.783991 5.483292 6.462828 8.313624 8.872828 2.528003 2.522554 4.192626 3.791996 4.357682 4.352299 3.802369 5.060691 5.064258 1.784406 0.000000 7.786978 4.019678 2.196576 3.369325 2.195781 3.501916 4.338925 3.506618 2.785503 1.108790 2.782888 5.483336 6.511207 8.529652 8.775185 2.527968 4.190164 2.524661 4.356507 3.795050 5.059606 5.068415 3.796694 4.351269 3.795943 2.574966 0.000000 6.780593 3.397878 2.195173 3.985134 2.195042 2.784025 4.339355 2.787829 3.504632 1.108878 3.503200 4.566285 5.714030 7.525506 7.855454 2.519876 5.031299 2.521803 3.793392 2.573535 5.066574 5.068133 2.574730 3.789210 4.358826 3.795973 1.785172 0.000000 7.473549 4.010983 3.363218 2.195165 2.195376 4.323107 3.503045 3.504309 2.781409 2.780415 1.108858 5.504644 6.025369 8.333969 8.159811 4.187960 2.523231 2.524399 5.050520 5.050934 3.784733 4.359751 4.359297 3.789826 3.792645 2.570181 2.568491 3.791525 0.000000 6.157957 3.386295 3.982076 2.196270 2.196979 4.324117 2.783476 2.787070 3.503784 3.503820 1.109046 4.615211 4.729289 7.149167 6.639399 5.030077 2.520787 2.521316 5.052050 5.051481 2.564239 3.794857 3.799738 2.573397 4.359047 3.793708 3.793178 4.358944 1.784721 0.000000 2.631402 2.182925 4.207581 4.739448 4.202856 2.774130 3.531061 2.768997 5.029601 4.529666 5.024601 1.109520 2.154850 3.199240 3.981103 4.873539 5.653300 4.870872 3.120124 2.519784 3.833651 3.819734 2.515348 3.128613 5.255726 6.051887 5.636605 4.404336 6.046364 5.250896 0.000000 2.877605 2.168295 4.121238 4.251909 4.719581 2.656676 2.858652 3.513498 4.509391 4.954149 5.060928 1.109523 2.182084 2.833357 4.261392 4.755712 4.954594 5.632695 2.397903 2.947361 3.274802 2.624011 3.748222 3.874843 4.387165 5.615403 5.983683 5.144912 6.072652 5.324823 1.782286 0.000000 2.158560 2.973105 5.431213 4.366639 4.990950 4.316285 2.873316 3.754187 5.362594 5.882948 4.914653 2.195055 1.122004 2.759292 2.783334 6.359899 4.754313 5.709510 4.377233 4.820977 2.340908 2.932723 4.319653 3.387959 5.427110 6.373599 6.823480 6.284924 5.996100 4.642974 3.085275 2.476862 0.000000 2.094417 2.789528 5.296066 4.548061 4.208021 4.256838 3.287995 2.801878 5.563421 5.290416 4.538320 2.176876 1.106687 3.397656 2.574332 6.278526 5.179055 4.658773 4.723761 4.494045 2.776028 3.856382 3.131154 2.164911 5.945669 6.497403 6.261262 5.499882 5.630888 4.191338 2.580851 3.088038 1.790655 0.000000 2.117796 5.570361 7.862110 7.718033 7.843501 6.358436 6.180660 6.335829 8.283541 8.402127 8.265160 4.029926 3.421282 1.104900 2.640905 8.498890 8.275087 8.473333 6.180320 6.287679 5.996905 5.992179 6.266603 6.160965 8.175512 9.382161 9.488452 8.379860 9.365308 8.146486 3.981269 3.848003 3.765473 4.204064 0.000000 2.177169 4.845298 7.130305 6.585586 7.234226 5.729184 5.038390 5.859069 7.241653 7.837256 7.343071 3.483156 2.793347 1.121693 2.802797 7.829311 6.969102 7.994220 5.420251 5.970703 4.800887 4.668668 6.098875 5.676536 7.022631 8.330028 8.860272 8.045961 8.419551 7.203952 3.931105 3.100121 2.606113 3.765906 1.801457 0.000000 2.128308 4.211997 6.284030 6.392438 6.654407 4.758067 4.901275 5.236265 6.745637 6.995930 7.091174 2.708763 2.748224 1.102602 3.396877 6.839661 7.015813 7.420249 4.464178 4.723212 4.990479 4.617908 5.212248 5.328486 6.570102 7.852166 8.071341 7.004439 8.154523 7.171579 2.742074 2.236967 3.138714 3.750938 1.783047 1.800631 0.000000 2.181790 5.379462 7.936123 6.910845 7.135705 6.726519 5.485236 5.767134 7.988946 8.185287 7.193272 4.272743 2.793517 2.788389 1.121292 8.857206 7.239175 7.602080 6.822585 6.980436 4.775762 5.577157 6.050651 5.105767 8.088394 8.979063 9.156532 8.418200 8.268824 6.684199 4.671013 4.576845 2.661949 2.990831 3.073788 2.686757 3.821251 0.000000 2.122577 5.957123 8.481707 7.936744 7.720090 7.138506 6.484874 6.219473 8.839800 8.647329 8.110993 4.629849 3.405397 2.668192 1.105085 9.312982 8.453543 8.100626 7.281627 7.113003 5.958586 6.628371 6.179635 5.661665 8.979950 9.864679 9.689655 8.650928 9.207437 7.709675 4.604711 4.969651 3.796069 3.584190 2.386981 3.139588 3.646535 1.799482 0.000000 2.121835 5.046137 7.568519 6.808186 6.386791 6.419842 5.508332 4.981288 7.867714 7.507461 6.737525 4.054928 2.675348 3.395832 1.104967 8.508558 7.327817 6.644039 6.782892 6.485405 4.848660 5.909818 5.046663 4.225310 8.186721 8.807871 8.482287 7.582207 7.799476 6.218510 4.140199 4.726256 3.133237 2.316970 3.640353 3.819040 4.226802 1.800052 1.788323 0.000000 1.3387842 0.3107947 0.3013045 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= 198 198 198 198 198 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 9870 NPrTT= 48595 LenC2= 9229 LenP2D= 30817. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.39D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 197 198 198 198 198 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -601.997236842030 -602.082580463645 -0.085343621615 -602.369685041416 -0.287104577770 -602.374085237037 -0.004400195621 -602.377176669605 -0.003091432568 -602.377202280347 -0.000025610742 -602.377205171414 -0.000002891067 -602.377069136547 0.000136034868 -602.377069596580 -0.000000460033 -602.377069568930 0.000000027649 -602.377069665808 -0.000000096878 -602.377069666728 -0.000000000920 -602.377069666807 -0.000000000079 -602.377069666781 0.000000000027 -602.377069667 14 5.999492500511e+02 -3.631573708883e+03 1.312510601342e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216680. IVT= 141430 IEndB= 141430 NGot= 4160749568 MDV= 3958593089 LenX= 3958593089 LenY= 3958552648 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.84448326e-02 5.58552643e-02 3.72775960e-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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.013747856 -0.002356974 -0.006223239 0.000789186 0.002649490 -0.001081541 0.001629695 0.001303366 0.000803727 -0.001936249 -0.003599768 -0.003368260 -0.001041306 -0.004226948 -0.000224456 -0.002359486 0.002369524 0.000950733 -0.008689178 0.002318798 0.002504158 -0.008389818 0.002439196 0.000494949 -0.002868243 -0.001021354 0.001917949 -0.003079944 0.000597783 -0.001682057 -0.001132675 0.002098688 0.000857982 -0.011394698 0.004423164 0.004739704 0.008284659 -0.007266272 -0.015689843 0.012783538 -0.007589985 -0.009642189 0.004724970 0.001097679 -0.009418967 -0.004594695 -0.005891531 -0.002537382 -0.000859165 0.001082938 0.007794112 -0.001672744 0.006665946 -0.003912278 0.003194446 -0.006008987 0.004268667 0.002329544 -0.000335621 -0.007464550 0.007095990 0.004734305 0.000120046 0.002912797 -0.006965664 0.002846003 0.002156822 -0.002163959 -0.007327931 0.007040879 0.003857189 0.002948952 0.001642234 -0.006563399 0.003978593 -0.007652596 0.001536737 0.001360058 -0.007593241 0.001640405 0.001176301 0.000957182 -0.001037809 -0.007734270 -0.007279898 0.001900952 0.001384493 0.004667879 0.006139864 0.002647577 0.002984272 0.001055743 -0.005903210 0.003330215 -0.005361278 0.003858752 -0.006031636 0.001457583 0.015478952 -0.002565686 0.005869185 -0.003096834 0.006329431 0.002182289 -0.000287234 -0.004320608 -0.001028412 0.014801203 -0.005663384 -0.003014971 -0.001277263 0.000721892 0.004743292 0.015074079 0.005501879 -0.002690301 -0.000473390 -0.003700116 0.004959116 -0.002662096 0.015689843 0.005413079 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -602.389064583371 -602.389071835114 -0.000007251743 -602.389071796050 0.000000039064 -602.389071886156 -0.000000090106 -602.389071887199 -0.000000001043 -602.389071887715 -0.000000000517 -602.389071887715 0.000000000000 -602.389071888 7 5.990320910307e+02 -3.590706190420e+03 1.292655564434e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216680. IVT= 141430 IEndB= 141430 NGot= 4160749568 MDV= 3958593089 LenX= 3958593089 LenY= 3958552648 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -13.980446 -9.906739 -9.902735 -9.901501 -9.898080 -9.889218 -9.889076 -9.888706 -9.879082 -9.878805 -9.878514 -9.878255 -9.878161 -9.877717 -9.877695 -0.825704 -0.779898 -0.707996 -0.683128 -0.682954 -0.647030 -0.627780 -0.590057 -0.589691 -0.572773 -0.519195 -0.513396 -0.506871 -0.484553 -0.453414 -0.414092 -0.411844 -0.395321 -0.392152 -0.391325 -0.389073 -0.379415 -0.374070 -0.352241 -0.349396 -0.342302 -0.337374 -0.334066 -0.333381 -0.325658 -0.315897 -0.302303 -0.301633 -0.290711 -0.275791 -0.275087 -0.273177 -0.266854 -0.264983 -0.233466 -0.230440 -0.229266 -0.151645 0.070891 0.080341 0.098020 0.107308 0.109246 0.110896 0.115441 0.117197 0.122035 0.124603 0.125266 0.133695 0.135957 0.147068 0.148013 0.150281 0.159058 0.168288 0.170433 0.174102 0.178654 0.182257 0.189878 0.195288 0.196862 0.201385 0.205249 0.208190 0.213463 0.215539 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25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.042176 0.542492 -0.105356 -0.124187 -0.120044 -0.575477 -0.570822 -0.564087 -0.462207 -0.462911 -0.467251 -0.535000 -0.438459 -0.665812 -0.644483 0.200564 0.201812 0.201888 0.205328 0.207634 0.210776 0.207899 0.210586 0.205332 0.196784 0.200950 0.201084 0.197880 0.201792 0.196926 0.227387 0.219551 0.203907 0.242369 0.219806 0.191074 0.243209 0.186484 0.227231 0.227527 0.00000 -9.88922 -9.88908 -9.88871 -9.87908 -9.87881 -9.87851 -9.87826 -9.87816 -9.87772 -9.87770 -0.82570 -0.77990 -0.70800 -0.68313 -0.68295 -0.64703 -0.62778 -0.59006 -0.58969 -0.57277 -0.51920 -0.51340 -0.50687 -0.48455 -0.45341 -0.41409 -0.41184 -0.39532 -0.39215 -0.39133 -0.38907 -0.37941 -0.37407 -0.35224 -0.34940 -0.34230 -0.33737 -0.33407 -0.33338 -0.32566 -0.31590 -0.30230 -0.30163 -0.29071 -0.27579 -0.27509 -0.27318 -0.26685 -0.26498 -0.23347 -0.23044 -0.22927 -0.15165 0.07089 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -13.98045 -9.90674 -9.90273 -9.90150 -9.89808 -9.88922 -9.88908 -9.88871 -9.87908 -9.87881 -9.87851 -9.87826 -9.87816 -9.87772 -9.87770 -0.82570 -0.77990 -0.70800 -0.68313 -0.68295 -0.64703 -0.62778 -0.59006 -0.58969 -0.57277 -0.51920 -0.51340 -0.50687 -0.48455 -0.45341 -0.41409 -0.41184 -0.39532 -0.39215 -0.39133 -0.38907 -0.37941 -0.37407 -0.35224 -0.34940 -0.34230 -0.33737 -0.33407 -0.33338 -0.32566 -0.31590 -0.30230 -0.30163 -0.29071 -0.27579 -0.27509 -0.27318 -0.26685 -0.26498 -0.23347 -0.23044 -0.22927 -0.15165 0.07089 0.08034 0.09802 0.10731 0.10925 0.11090 0.11544 0.11720 0.12204 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.15942 0.83090 0.83353 0.73809 0.89270 0.89011 1.22007 0.06800 0.02480 0.41812 1.17437 0.81397 0.71902 0.51510 0.85863 0.85444 0.85361 -0.05478 -0.10756 -0.10266 1.17433 0.81412 0.71874 0.59506 0.86812 0.88390 0.85790 0.06400 0.09529 0.02787 1.17433 0.81412 0.71847 0.59698 0.85375 0.85347 0.90150 0.02964 0.02196 0.14623 1.17433 0.81412 0.71888 0.59497 0.85368 0.88808 0.86670 0.02975 0.10899 0.05566 1.17431 0.81410 0.71944 0.66546 0.86518 0.87969 0.90863 0.07712 0.17585 0.25712 1.17430 0.81412 0.71849 0.67776 0.87328 0.91248 0.87158 0.11073 0.25906 0.13396 1.17430 0.81412 0.71896 0.67121 0.87147 0.88508 0.89944 0.11401 0.16065 0.22557 1.17431 0.81419 0.72098 0.64700 0.89807 0.88693 0.86839 0.18800 0.15279 0.09950 1.17431 0.81419 0.72106 0.64673 0.89757 0.86034 0.89548 0.18886 0.06580 0.18768 1.17431 0.81419 0.72076 0.64751 0.91081 0.88036 0.86168 0.21348 0.15294 0.07380 1.17430 0.81408 0.72081 0.67865 0.86305 0.88479 0.91271 0.07742 0.15858 0.22011 1.17435 0.81415 0.72866 0.64079 0.80054 0.91715 0.90401 0.02558 0.17113 0.21603 1.17429 0.81433 0.73338 0.69317 0.92607 0.83261 0.91662 0.20720 0.12149 0.21063 1.17431 0.81430 0.73450 0.68127 0.88647 0.86114 0.92315 0.17994 0.15108 0.21158 0.51895 0.28890 0.51895 0.28804 0.51894 0.28755 0.51490 0.28768 0.51471 0.28550 0.51684 0.27383 0.51477 0.28805 0.51460 0.28578 0.51622 0.29172 0.51503 0.29361 0.51511 0.29028 0.51514 0.29040 0.51503 0.29229 0.51507 0.29085 0.51506 0.29374 0.51038 0.27767 0.51570 0.27750 0.51268 0.29802 0.51826 0.26124 0.51341 0.26939 0.50816 0.30974 0.51585 0.24320 0.50874 0.30808 0.51347 0.26655 0.51393 0.26180 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 N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.075738 0.475861 -0.099331 -0.110456 -0.105157 -0.536904 -0.545762 -0.534807 -0.450157 -0.452020 -0.449841 -0.504470 -0.392398 -0.629814 -0.617736 0.192151 0.193012 0.193512 0.197422 0.199794 0.209335 0.197182 0.199620 0.192060 0.191359 0.194611 0.194458 0.192682 0.194089 0.191199 0.211945 0.206806 0.189296 0.220503 0.217202 0.182105 0.240958 0.183179 0.219974 0.224273 0.00000 -3.41907988e-02 1.07023285e-02 3.21576740e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0869 0.0272 0.8174 0.8224 -93.0138 -93.1879 -96.4829 0.0050 3.1724 -0.1314 1.2144 1.0403 -2.2547 0.0050 3.1724 -0.1314 0.4612 -1.7363 -7.8876 0.0065 0.0279 7.0860 -12.3673 -1.6843 -2.9273 -0.1591 -4020.6577 -748.2269 -594.2973 5.2661 4.4874 24.0626 -9.8523 2.1805 -1.8894 -814.6412 -835.8172 -226.3896 0.3818 -5.7825 5.8009 0 -602.3890719 6.088E-9 1.125E-5 0.9028732,0.7734462,-1.6763194,0.0037339,2.3585959,-0.097672 C01 [X(C14H25N1)] -0.0341908 0.0107023 0.3215767 @ -0.000025539 0.000002852 0.000019097 0.000040829 0.000004273 -0.000010150 0.000011256 -0.000002846 0.000008655 0.000019522 0.000006531 -0.000002222 0.000015712 -0.000010605 -0.000017637 -0.000022356 -0.000014475 0.000003655 -0.000021812 0.000010694 0.000011269 -0.000020981 -0.000001360 -0.000004227 -0.000006726 0.000006468 0.000004952 -0.000003758 -0.000003089 -0.000004324 -0.000005687 0.000012680 -0.000005171 -0.000038733 0.000007290 0.000013749 0.000037648 -0.000008201 -0.000022518 0.000007618 -0.000005289 -0.000001106 0.000005224 -0.000002476 -0.000008758 -0.000001399 -0.000003536 0.000012163 -0.000002678 0.000018653 -0.000004281 0.000000936 -0.000006951 -0.000014855 0.000002981 0.000001173 0.000015812 0.000001729 -0.000008653 0.000010264 0.000005607 0.000010157 -0.000006345 0.000000400 0.000011523 0.000005315 0.000005526 -0.000011806 -0.000006380 -0.000001172 -0.000003834 -0.000012515 -0.000000808 0.000012239 0.000009543 0.000000432 0.000010149 0.000002151 0.000002288 -0.000003355 -0.000003517 0.000001191 -0.000014852 0.000000635 0.000002152 0.000005391 -0.000013579 0.000002104 0.000006048 -0.000018165 0.000001194 -0.000017963 0.000000962 -0.000000588 0.000000446 0.000012023 -0.000005314 0.000011232 0.000009576 0.000001987 -0.000003180 -0.000003203 -0.000002354 -0.000003499 0.000013614 -0.000002148 0.000003486 0.000011724 -0.000000371 -0.000004296 0.000016276 -0.000000824 0.000003030 -0.000007220 -0.000002620 -0.000008229 -0.000003601 -0.000000470 -0.000005822 -0.000011661 182.15649999999994 AuxInfo=1/0/N:14,15,12,13,9,10,11,6,7,8,3,4,5,2,1/E:(1,2)(5,6,7)(8,9,10)(11,12,13)/rA:40NCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s2s4;s2s5;s3s4;s3s5;s4s5;s2;s1s12;s1;s1;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000035994 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C14H25N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 182.15649999999994 0 1 AuxInfo=1/0/N:14,15,12,13,9,10,11,6,7,8,3,4,5,2,1/E:(1,2)(5,6,7)(8,9,10)(11,12,13)/rA:40NCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s2s4;s2s5;s3s4;s3s5;s4s5;s2;s1s12;s1;s1;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23254.inp" -scrdir="/scratch/" chk=000035994-Freq.chk nprocshared=8 mem=31GB #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 000035994 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000191 0.000045 0.106277 0.027365 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.143046e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1096.6294414903 200 460 200 58 58 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 40 40 40 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 0 182.15649999999994 AuxInfo=1/0/N:14,15,12,13,9,10,11,6,7,8,3,4,5,2,1/E:(1,2)(5,6,7)(8,9,10)(11,12,13)/rA:40NCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s2s4;s2s5;s3s4;s3s5;s4s5;s2;s1s12;s1;s1;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.923683 0.000000 6.418397 2.568185 0.000000 6.042857 2.560462 2.534541 0.000000 5.949590 2.561956 2.533942 2.537928 0.000000 5.042283 1.560801 1.551082 2.962234 2.961565 0.000000 4.558444 1.559458 2.975432 1.553369 2.973351 2.526931 0.000000 4.434623 1.559696 2.971619 2.973422 1.553538 2.522171 2.532704 0.000000 6.806717 3.005302 1.552625 1.552537 2.974288 2.530909 2.539296 3.585807 0.000000 6.725594 3.008011 1.552753 2.974432 1.552445 2.531867 3.588466 2.537799 2.536159 0.000000 6.365536 2.997928 2.970002 1.553373 1.553268 3.572141 2.534037 2.535425 2.534393 2.533823 0.000000 2.523734 1.555352 3.918780 3.952456 3.951011 2.525627 2.582835 2.579065 4.417103 4.417413 4.444383 0.000000 1.486324 2.628205 5.188733 4.576968 4.642860 3.953150 3.114065 3.210566 5.436603 5.493497 4.916915 1.543848 0.000000 1.477013 4.557923 6.871458 6.633542 6.897053 5.395713 5.091489 5.429162 7.215644 7.460049 7.239167 3.046327 2.474868 0.000000 1.477241 5.042613 7.600661 6.894057 6.768641 6.327842 5.463546 5.306132 7.867348 7.759061 7.065745 3.828011 2.449244 2.441031 0.000000 7.225150 3.525106 1.108416 3.500313 3.499675 2.185940 3.976375 3.972148 2.190289 2.190109 3.975844 4.708087 6.090662 7.546568 8.486691 0.000000 6.651335 3.518579 3.499883 1.108543 3.502395 3.965524 2.186533 3.975110 2.189377 3.977668 2.189737 4.760656 5.186007 7.177935 7.383831 4.348706 0.000000 6.504031 3.519606 3.499737 3.502435 1.108480 3.964513 3.973796 2.186524 3.978368 2.189761 2.189723 4.757428 5.283892 7.590180 7.180443 4.348676 4.349262 0.000000 5.160744 2.194818 2.192578 3.358509 3.975250 1.110044 2.777652 3.493408 2.779841 3.501186 4.325812 2.740169 4.175752 5.211534 6.513676 2.514706 4.178485 5.020891 0.000000 5.081091 2.194466 2.194272 3.975731 3.357782 1.109848 3.496530 2.770951 3.501419 2.782494 4.325612 2.736186 4.223804 5.443997 6.417549 2.517272 5.021649 4.177241 1.783893 0.000000 4.242905 2.201358 3.985184 2.187277 3.368065 3.501046 1.108410 2.790015 3.501429 4.338268 2.776046 2.844974 2.783649 4.935853 4.881791 5.029566 2.505331 4.184434 3.793758 4.357652 0.000000 4.679003 2.196251 3.375354 2.197686 3.986687 2.783100 1.110200 3.502690 2.792811 4.343232 3.505185 2.794178 3.376122 4.888600 5.660261 4.192782 2.519868 5.030326 2.571551 3.792410 1.783607 0.000000 4.472452 2.193424 3.362892 3.983028 2.196449 2.769344 3.500505 1.109627 4.333801 2.785167 3.505138 2.787339 3.530451 5.479524 5.400768 4.178704 5.028370 2.521764 3.780374 2.554230 3.802608 4.354750 0.000000 4.107330 2.205681 3.985105 3.376119 2.186294 3.500168 2.797212 1.108663 4.342275 3.499591 2.782118 2.843945 2.896143 5.292529 4.701379 5.028395 4.195182 2.499839 4.360126 3.787420 2.596213 3.809621 1.783285 0.000000 6.919308 3.394783 2.195836 2.195665 3.985301 2.783714 2.790359 4.336734 1.109053 3.505212 3.504075 4.566868 5.620692 7.105228 8.039318 2.520819 2.522143 5.032103 2.571089 3.794085 3.794793 2.584055 5.058021 5.071609 0.000000 7.858461 4.017888 2.196584 2.195347 3.370282 3.501308 3.507366 4.337618 1.108868 2.785860 2.783991 5.483293 6.462828 8.313624 8.872829 2.528003 2.522554 4.192626 3.791997 4.357682 4.352299 3.802370 5.060690 5.064258 1.784406 0.000000 7.786977 4.019678 2.196576 3.369325 2.195780 3.501916 4.338925 3.506618 2.785504 1.108789 2.782889 5.483336 6.511207 8.529652 8.775186 2.527968 4.190164 2.524662 4.356508 3.795050 5.059606 5.068415 3.796694 4.351270 3.795943 2.574966 0.000000 6.780592 3.397878 2.195173 3.985134 2.195042 2.784025 4.339355 2.787829 3.504632 1.108878 3.503200 4.566285 5.714031 7.525506 7.855455 2.519876 5.031299 2.521803 3.793392 2.573535 5.066573 5.068132 2.574730 3.789210 4.358825 3.795973 1.785172 0.000000 7.473548 4.010983 3.363217 2.195165 2.195375 4.323107 3.503044 3.504308 2.781409 2.780415 1.108857 5.504643 6.025369 8.333968 8.159811 4.187959 2.523231 2.524399 5.050520 5.050934 3.784732 4.359751 4.359297 3.789826 3.792644 2.570180 2.568491 3.791525 0.000000 6.157956 3.386295 3.982076 2.196270 2.196980 4.324117 2.783476 2.787070 3.503785 3.503820 1.109046 4.615211 4.729289 7.149167 6.639399 5.030077 2.520787 2.521316 5.052051 5.051481 2.564238 3.794857 3.799738 2.573397 4.359047 3.793708 3.793179 4.358944 1.784722 0.000000 2.631402 2.182925 4.207581 4.739448 4.202856 2.774130 3.531061 2.768997 5.029601 4.529666 5.024601 1.109520 2.154850 3.199240 3.981104 4.873538 5.653299 4.870872 3.120124 2.519783 3.833651 3.819733 2.515348 3.128614 5.255725 6.051887 5.636605 4.404335 6.046363 5.250896 0.000000 2.877605 2.168295 4.121238 4.251908 4.719581 2.656675 2.858651 3.513498 4.509390 4.954149 5.060927 1.109523 2.182083 2.833357 4.261392 4.755712 4.954593 5.632695 2.397903 2.947361 3.274801 2.624010 3.748222 3.874843 4.387164 5.615403 5.983682 5.144912 6.072651 5.324823 1.782286 0.000000 2.158560 2.973106 5.431213 4.366640 4.990950 4.316286 2.873316 3.754188 5.362594 5.882948 4.914653 2.195056 1.122004 2.759291 2.783334 6.359899 4.754313 5.709510 4.377234 4.820978 2.340908 2.932723 4.319654 3.387959 5.427110 6.373600 6.823480 6.284924 5.996100 4.642974 3.085275 2.476862 0.000000 2.094417 2.789528 5.296066 4.548061 4.208022 4.256838 3.287995 2.801878 5.563421 5.290416 4.538320 2.176876 1.106687 3.397655 2.574333 6.278526 5.179055 4.658772 4.723761 4.494045 2.776028 3.856382 3.131154 2.164911 5.945669 6.497403 6.261262 5.499882 5.630888 4.191337 2.580851 3.088037 1.790655 0.000000 2.117796 5.570360 7.862110 7.718033 7.843501 6.358436 6.180660 6.335829 8.283541 8.402127 8.265160 4.029926 3.421282 1.104900 2.640905 8.498890 8.275087 8.473332 6.180320 6.287678 5.996905 5.992179 6.266603 6.160965 8.175512 9.382161 9.488452 8.379860 9.365307 8.146485 3.981269 3.848003 3.765472 4.204063 0.000000 2.177169 4.845298 7.130305 6.585586 7.234226 5.729184 5.038390 5.859069 7.241653 7.837256 7.343071 3.483156 2.793347 1.121693 2.802797 7.829311 6.969101 7.994219 5.420251 5.970703 4.800886 4.668667 6.098875 5.676536 7.022631 8.330028 8.860272 8.045960 8.419550 7.203951 3.931106 3.100121 2.606113 3.765905 1.801457 0.000000 2.128308 4.211997 6.284030 6.392437 6.654407 4.758066 4.901275 5.236264 6.745637 6.995930 7.091174 2.708763 2.748224 1.102603 3.396878 6.839660 7.015812 7.420249 4.464178 4.723211 4.990479 4.617907 5.212248 5.328485 6.570101 7.852166 8.071341 7.004439 8.154522 7.171579 2.742074 2.236967 3.138713 3.750937 1.783047 1.800632 0.000000 2.181790 5.379462 7.936123 6.910845 7.135705 6.726519 5.485236 5.767134 7.988946 8.185287 7.193272 4.272743 2.793517 2.788389 1.121291 8.857206 7.239175 7.602080 6.822585 6.980436 4.775762 5.577157 6.050651 5.105767 8.088394 8.979063 9.156532 8.418200 8.268824 6.684198 4.671013 4.576845 2.661949 2.990831 3.073788 2.686757 3.821251 0.000000 2.122578 5.957124 8.481707 7.936744 7.720090 7.138507 6.484874 6.219473 8.839800 8.647330 8.110993 4.629850 3.405397 2.668192 1.105085 9.312982 8.453543 8.100626 7.281628 7.113004 5.958586 6.628371 6.179635 5.661665 8.979950 9.864680 9.689655 8.650928 9.207437 7.709675 4.604712 4.969651 3.796069 3.584190 2.386982 3.139589 3.646535 1.799481 0.000000 2.121834 5.046137 7.568519 6.808185 6.386791 6.419841 5.508331 4.981289 7.867714 7.507461 6.737525 4.054928 2.675348 3.395831 1.104966 8.508557 7.327816 6.644038 6.782892 6.485404 4.848660 5.909818 5.046663 4.225309 8.186720 8.807871 8.482287 7.582207 7.799475 6.218510 4.140199 4.726256 3.133237 2.316970 3.640352 3.819040 4.226801 1.800052 1.788323 0.000000 C14H25N 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 0 182.15649999999994 AuxInfo=1/0/N:14,15,12,13,9,10,11,6,7,8,3,4,5,2,1/E:(1,2)(5,6,7)(8,9,10)(11,12,13)/rA:40NCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s2s4;s2s5;s3s4;s3s5;s4s5;s2;s1s12;s1;s1;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3387841 0.3107946 0.3013045 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= 9870 NPrTT= 48595 LenC2= 9229 LenP2D= 30817. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.39D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 197 197 198 198 198 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -602.035411318437 -602.113063461477 -0.077652143040 -602.381701420748 -0.268637959271 -602.385555094246 -0.003853673498 -602.388805498620 -0.003250404375 -602.388830362806 -0.000024864186 -602.388835642041 -0.000005279235 -602.389094120900 -0.000258478859 -602.389094782589 -0.000000661688 -602.389094774230 0.000000008359 -602.389094899350 -0.000000125120 -602.389094901803 -0.000000002452 -602.389094902170 -0.000000000367 -602.389094902176 -0.000000000006 -602.389094902 14 5.990319448478e+02 -3.590706093585e+03 1.292655612345e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206217020. IVT= 141770 IEndB= 141770 NGot= 4160749568 MDV= 3958592749 LenX= 3958592749 LenY= 3958552308 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= 20100 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 4160748964 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206086781. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 8.24D-15 1.00D-09 XBig12= 1.32D+02 1.89D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 8.24D-15 1.00D-09 XBig12= 7.59D+00 3.70D-01. 120 vectors produced by pass 2 Test12= 8.24D-15 1.00D-09 XBig12= 1.49D-02 1.67D-02. 120 vectors produced by pass 3 Test12= 8.24D-15 1.00D-09 XBig12= 2.47D-06 1.43D-04. 50 vectors produced by pass 4 Test12= 8.24D-15 1.00D-09 XBig12= 1.18D-10 9.11D-07. 3 vectors produced by pass 5 Test12= 8.24D-15 1.00D-09 XBig12= 7.18D-15 6.57D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 533 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.586 0.189 137.021 0.159 -0.095 130.947 240.079 -0.420 231.455 -0.858 -0.638 227.503 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2025.600S Fri May 5 08:04:15 2017 -13.98044 -9.90674 -9.90273 -9.90150 -9.89808 -9.88922 -9.88908 -9.88871 -9.87908 -9.87880 -9.87851 -9.87826 -9.87817 -9.87772 -9.87770 -0.82570 -0.77990 -0.70799 -0.68313 -0.68295 -0.64703 -0.62778 -0.59006 -0.58969 -0.57277 -0.51919 -0.51340 -0.50687 -0.48455 -0.45342 -0.41409 -0.41184 -0.39532 -0.39215 -0.39132 -0.38907 -0.37942 -0.37407 -0.35224 -0.34940 -0.34230 -0.33737 -0.33407 -0.33338 -0.32566 -0.31590 -0.30230 -0.30163 -0.29071 -0.27579 -0.27509 -0.27318 -0.26685 -0.26498 -0.23346 -0.23044 -0.22927 -0.15164 0.07089 0.08034 0.09802 0.10731 0.10924 0.11090 0.11544 0.11720 0.12203 0.12460 0.12527 0.13370 0.13595 0.14707 0.14801 0.15028 0.15906 0.16829 0.17043 0.17410 0.17865 0.18227 0.18987 0.19528 0.19686 0.20138 0.20525 0.20819 0.21347 0.21554 0.21971 0.22999 0.23339 0.23448 0.24448 0.24831 0.25478 0.25884 0.26424 0.26870 0.27949 0.28638 0.28808 0.29078 0.29669 0.31133 0.31325 0.32445 0.33165 0.34572 0.35381 0.35962 0.36852 0.38150 0.38183 0.39122 0.40328 0.40499 0.41001 0.43272 0.44026 0.45214 0.46577 0.47495 0.47598 0.47726 0.48943 0.50660 0.51116 0.52178 0.53486 0.54368 0.55080 0.56533 0.57648 0.59824 0.64726 0.65971 0.68702 0.70373 0.72664 0.73628 0.73957 0.80412 0.82651 0.82924 0.84182 0.85669 0.89569 0.90857 0.92196 0.95292 0.95423 0.96601 0.98024 1.02528 1.04039 1.04636 1.05184 1.05517 1.05848 1.07178 1.07776 1.09701 1.10842 1.13219 1.14112 1.15101 1.16303 1.18817 1.20586 1.20831 1.22044 1.22917 1.24065 1.25227 1.26194 1.28573 1.31267 1.33268 1.39125 1.41125 1.44151 1.48732 1.49778 1.51377 1.57861 22.45705 22.54258 22.59065 22.60316 22.60778 22.60852 22.64416 22.68968 22.69031 22.69623 22.70136 22.71137 22.71561 22.73788 31.54719 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 N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.075779 0.475571 -0.099066 -0.110266 -0.105202 -0.536966 -0.545807 -0.534593 -0.450346 -0.452119 -0.449951 -0.504503 -0.392356 -0.629732 -0.617754 0.192129 0.193002 0.193520 0.197449 0.199824 0.209372 0.197211 0.199631 0.192028 0.191376 0.194629 0.194457 0.192700 0.194113 0.191225 0.211954 0.206817 0.189284 0.220486 0.217190 0.182092 0.240939 0.183187 0.219976 0.224279 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 N C C C C C C C C C C C C C C -0.075779 0.475571 0.093064 0.082736 0.088317 -0.139693 -0.139224 -0.142934 -0.064341 -0.064962 -0.064612 -0.085732 0.017414 0.010488 0.009688 0.00000 -3.35202072e-02 2.64292620e-02 3.20735588e-01 1.72585835e+02 1.88703499e-01 1.37021128e+02 1.59118802e-01 -9.50323573e-02 1.30947177e+02 -14.0054 -5.2572 -0.0006 0.0003 0.0003 5.0639 25.2916 57.0251 81.4743 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.1986 56.8284 81.4500 131.8560 203.4165 221.5431 232.2359 246.7694 253.3151 296.3923 325.4256 341.2566 356.9998 392.8718 396.5809 418.1970 421.4954 429.8682 451.7009 461.8025 596.0058 638.9682 641.1026 705.3553 766.2510 773.4534 801.5364 809.3724 823.6703 867.5494 870.0486 874.1188 912.2432 924.5624 941.4109 961.4648 967.4553 984.5969 1017.5541 1022.5433 1032.1757 1047.3098 1048.9029 1063.1119 1066.6406 1090.9295 1100.1308 1104.0593 1104.8164 1105.4822 1111.0693 1130.6188 1140.2474 1161.4630 1181.3314 1194.4330 1218.5216 1252.1424 1262.4427 1274.8235 1285.4201 1288.2421 1294.0410 1304.1787 1307.2867 1313.3196 1315.4059 1319.5364 1324.3967 1342.7175 1343.5471 1355.0179 1357.8961 1363.7375 1377.9532 1416.7768 1439.5949 1447.6659 1451.6502 1454.7542 1460.3642 1462.8973 1463.9642 1464.9043 1469.8744 1476.4976 1477.7295 1484.5825 1486.8933 2828.0333 2833.7776 2853.3246 2948.6935 2953.2017 2956.7050 2958.5657 2960.4164 2961.1610 2961.5368 2988.7173 2989.2147 3002.1484 3004.4552 3006.3546 3012.2363 3014.1951 3014.7689 3019.9872 3022.9521 3024.9818 3028.0239 3028.4361 3074.1046 3087.0521 2.6074 3.0015 3.1538 2.1950 2.8338 1.9585 1.5248 1.3561 1.4370 1.9593 2.2547 2.1929 2.1247 4.6057 4.6739 1.9215 1.8616 1.7101 2.0281 2.4508 3.3358 3.8293 3.8247 3.9338 1.9138 2.1570 3.0590 2.3720 3.2935 1.5716 1.5858 1.5744 2.8840 2.0488 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