Gaussian 09 GINC-KIMIK2097 CBGUSER 000160198 EM64L-G09RevD.01 1-Sep-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 166.11909999999995 0 1 AuxInfo=1/0/N:13,10,11,12,9,7,8,6,5,3,4,2,1/E:(2,3)(6,7)(10,11)/rA:36NNNNNCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s1;s2s6;s3s7;s4s8;s2;s5s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s2;s12;s12;s13;s13;s3;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13528.inp" -scrdir="/scratch/" chk=000160198.chk nprocshared=8 mem=21GB #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 000160198 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 14 14 14 14 14 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 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 6 7 8 9 12 26 10 31 32 11 33 34 13 35 36 9 14 15 10 16 17 11 18 19 20 21 22 23 24 25 13 27 28 29 30 1.4624 1.4624 1.4624 1.4589 1.4559 1.0197 1.4588 1.0192 1.0192 1.4588 1.0192 1.0193 1.4588 1.0192 1.0193 1.5258 1.094 1.0984 1.5257 1.094 1.0984 1.5258 1.0932 1.0983 1.097 1.0928 1.0956 1.0924 1.096 1.092 1.5257 1.0973 1.0975 1.0958 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 9 9 12 10 10 31 11 11 33 13 13 35 1 1 1 9 9 14 1 1 1 10 10 16 1 1 1 11 11 18 2 2 2 6 6 20 3 3 3 7 7 22 4 4 4 8 8 24 2 2 2 13 13 27 5 5 5 12 12 29 1 1 1 2 2 2 3 3 3 4 4 4 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 7 8 8 12 26 26 31 32 32 33 34 34 35 36 36 9 14 15 14 15 15 10 16 17 16 17 17 11 18 19 18 19 19 6 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 13 27 28 27 28 28 12 29 30 29 30 30 110.4605 110.457 110.4594 110.8585 109.8408 109.818 109.7699 109.4612 106.3174 109.3912 109.7249 106.198 109.3524 109.6901 106.2646 110.1673 111.5604 111.3379 105.1464 110.4042 108.034 110.1623 111.5439 111.29 105.4917 110.3236 107.8541 110.1684 111.7944 111.5032 104.6617 110.5517 107.936 110.1698 110.2215 105.8993 109.9841 111.795 108.6899 110.1664 109.1755 105.2298 110.825 112.8833 108.3597 110.175 109.4511 105.1793 110.9123 112.6648 108.264 110.1586 109.8805 110.2466 109.338 109.3976 107.7775 110.1713 108.7697 109.2712 110.4104 110.4666 107.6941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 12 12 12 26 26 26 9 9 9 26 26 26 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 1 1 1 14 14 14 15 15 15 1 1 1 16 16 16 17 17 17 1 1 1 18 18 18 19 19 19 2 2 2 27 27 27 28 28 28 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 4 4 4 4 4 4 5 5 5 5 5 5 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 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 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 9 14 15 9 14 15 10 16 17 10 16 17 11 18 19 11 18 19 6 20 21 6 20 21 13 27 28 13 27 28 7 22 23 7 22 23 8 24 25 8 24 25 12 29 30 12 29 30 2 20 21 2 20 21 2 20 21 3 22 23 3 22 23 3 22 23 4 24 25 4 24 25 4 24 25 5 29 30 5 29 30 5 29 30 -179.9974 -63.6114 57.1675 57.4979 173.8839 -65.3372 57.4973 174.2967 -65.1985 -179.9993 -63.2 57.3048 -177.5049 -61.5749 59.3562 59.9898 175.9197 -63.1491 178.8786 -59.5669 57.8203 57.3318 178.8863 -63.7264 179.7105 59.1896 -59.4589 -58.7294 -179.2503 62.1012 60.7865 -177.2959 -61.1728 177.1237 -60.9587 55.1644 -177.0977 -54.8859 61.2304 -60.9702 61.2415 177.3578 176.9568 -61.8959 55.419 60.7912 -178.0615 -60.7466 179.2429 57.5472 -63.2928 58.912 -62.7836 176.3764 -57.3761 -179.0717 60.0883 179.2601 58.3252 -63.4324 58.7491 -62.1859 176.0565 -57.4781 -178.413 59.8294 179.2495 57.9047 -63.6382 58.922 -62.4227 176.0344 -57.0572 -178.402 60.0551 179.2454 59.0834 -59.9306 -59.9079 179.93 60.9161 57.9071 -62.2549 178.7311 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 216 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 36 36 36 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= 7750 NPrTT= 38017 LenC2= 6918 LenP2D= 22278. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 3.35D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00174 0.00283 0.00361 0.00425 0.00457 0.00471 0.00676 0.00890 0.00914 0.00916 0.00932 0.00954 0.02289 0.02404 0.02558 0.02959 0.02993 0.04273 0.04360 0.04370 0.04395 0.04424 0.04513 0.04601 0.04810 0.05585 0.05624 0.05650 0.05655 0.05678 0.05698 0.05707 0.05777 0.09011 0.09023 0.09057 0.09150 0.09290 0.09307 0.09426 0.09655 0.11785 0.12427 0.12449 0.12646 0.12706 0.12745 0.12838 0.12942 0.13092 0.15988 0.15993 0.15998 0.16022 0.16024 0.16407 0.19165 0.20612 0.21499 0.21879 0.21894 0.21979 0.22246 0.22450 0.23172 0.25646 0.29021 0.29617 0.29944 0.30531 0.30987 0.32903 0.33857 0.33881 0.33954 0.34024 0.34029 0.34066 0.34143 0.34153 0.34219 0.34407 0.34432 0.34507 0.34554 0.34671 0.35460 0.36671 0.36911 0.37106 0.37178 0.37519 0.39508 0.41467 0.43991 0.44372 0.44437 0.44444 0.44467 0.44476 0.45621 0.46859 RFO step: Lambda=-1.17274862D-07. 1 2 3 0.00181492 0.00000274 0.00000000 0.00000134 0.00000055 0.00000055 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 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 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 2.79778 2.79974 2.80367 2.79430 2.79469 1.94832 2.79204 1.93720 1.93466 2.79129 1.93363 1.93624 2.79086 1.93411 1.93654 2.91463 2.08722 2.11956 2.91752 2.08667 2.11758 2.92057 2.09387 2.10708 2.09028 2.11609 2.08797 2.11093 2.10688 2.09106 2.91412 2.09692 2.11010 2.09507 2.10692 1.99057 1.99526 1.98310 2.00471 1.93767 1.93904 1.98922 2.00034 1.95389 2.00395 1.99282 1.95426 2.00214 1.98900 1.95360 1.95851 1.90633 1.94956 1.88225 1.90707 1.85610 1.96105 1.90718 1.94966 1.88034 1.90629 1.85502 1.95760 1.89256 1.96568 1.89400 1.88917 1.86123 1.92690 1.89755 1.97296 1.89302 1.91220 1.85842 1.91832 1.89760 1.99179 1.88686 1.90455 1.86132 1.92678 2.00262 1.88388 1.88256 1.90227 1.86293 1.93576 1.87957 1.98845 1.90451 1.89078 1.86206 1.92600 1.88024 2.00339 1.90142 1.88449 1.86549 -2.55166 -0.46536 1.58298 1.40852 -2.78837 -0.74003 1.41201 -2.78509 -0.73748 -2.54242 -0.45634 1.59127 -2.52144 -0.43019 1.62533 1.43522 -2.75671 -0.70120 -3.08638 -1.01173 1.04795 0.97865 3.05330 -1.17021 3.05505 0.97225 -1.08933 -1.01067 -3.09348 1.12813 1.11500 -3.10600 -1.03094 -2.88498 -0.82280 1.25227 2.80564 -1.34616 0.72813 -1.18661 0.94477 3.01907 -2.86270 -0.78884 1.28660 1.13616 -3.07317 -0.99772 -3.08795 1.11784 -0.90412 1.09492 -0.98248 -3.00444 -0.91566 -2.99307 1.26816 -3.08890 1.12548 -0.89245 1.09262 -0.97619 -2.99412 -0.91527 -2.98408 1.28118 -3.10976 0.97285 -1.04346 1.08301 -1.11756 -3.13387 -0.93048 -3.13106 1.13582 -3.13499 1.08730 -0.93262 -1.06722 -3.12812 1.13515 0.95369 -1.10720 -3.12712 0.00000 0.00002 -0.00003 0.00004 0.00005 0.00003 -0.00001 0.00000 0.00000 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00003 0.00002 0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00005 0.00005 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00010 -0.00004 -0.00001 -0.00003 -0.00004 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00008 0.00003 -0.00012 0.00015 0.00009 0.00008 0.00003 0.00006 0.00005 -0.00001 0.00003 0.00003 -0.00007 -0.00002 -0.00002 0.00011 0.00001 -0.00008 0.00003 -0.00002 -0.00009 0.00002 0.00007 -0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00004 0.00001 0.00002 0.00011 0.00007 0.00036 -0.00030 -0.00029 -0.00016 -0.00006 -0.00014 -0.00016 -0.00005 -0.00011 -0.00007 0.00004 0.00004 0.00002 -0.00010 -0.00011 0.00003 0.00016 -0.00001 0.00004 -0.00025 -0.00020 0.00011 0.00054 -0.00022 0.00005 0.00019 -0.00015 0.00001 -0.00035 0.00024 0.00004 0.00007 -0.00006 -0.00003 0.00007 -0.00016 0.00012 0.00006 -0.00004 0.00018 0.00022 -0.00043 0.00002 -0.00012 0.00022 -0.00009 -0.00034 0.00023 0.00012 0.00006 0.00000 -0.00003 -0.00002 0.00000 -0.00001 -0.00002 0.00005 0.00001 -0.00003 0.00003 -0.00005 0.00132 0.00139 0.00139 0.00058 0.00064 0.00064 -0.00012 0.00027 0.00027 0.00049 0.00087 0.00088 -0.00043 -0.00085 -0.00090 -0.00105 -0.00148 -0.00152 -0.00137 -0.00128 -0.00119 -0.00065 -0.00056 -0.00047 0.00055 0.00054 0.00058 -0.00024 -0.00025 -0.00021 0.00021 0.00049 0.00060 -0.00022 0.00006 0.00017 0.00169 0.00131 0.00153 0.00143 0.00104 0.00127 -0.00052 -0.00054 -0.00055 -0.00063 -0.00064 -0.00066 0.00078 0.00077 0.00068 0.00087 0.00086 0.00076 0.00074 0.00073 0.00064 0.00138 0.00127 0.00135 0.00142 0.00131 0.00139 0.00119 0.00107 0.00116 0.00015 0.00020 0.00012 0.00045 0.00050 0.00042 0.00047 0.00051 0.00043 -0.00031 -0.00035 -0.00030 -0.00029 -0.00033 -0.00027 -0.00031 -0.00035 -0.00030 -0.00002 -0.00006 -0.00014 0.00010 0.00007 0.00004 -0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00004 0.00000 0.00001 0.00000 -0.00010 0.00000 0.00006 -0.00002 -0.00003 0.00007 0.00004 0.00002 0.00009 0.00000 -0.00002 -0.00003 0.00000 0.00004 0.00003 -0.00003 0.00003 -0.00005 0.00001 -0.00001 0.00014 -0.00012 0.00005 -0.00015 0.00002 -0.00005 -0.00004 0.00002 -0.00001 -0.00015 -0.00012 -0.00013 -0.00001 -0.00006 0.00001 0.00007 0.00020 -0.00006 0.00001 -0.00013 -0.00008 0.00016 0.00023 -0.00009 -0.00029 0.00005 -0.00008 0.00023 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0.00003 0.00003 -0.00011 -0.00003 -0.00026 0.00025 0.00016 0.00012 0.00001 0.00005 0.00006 -0.00002 0.00005 0.00007 -0.00007 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00006 -0.00001 0.00006 0.00009 0.00005 -0.00001 -0.00003 -0.00002 0.00001 0.00004 0.00001 -0.00003 0.00003 -0.00001 0.00002 0.00002 0.00025 -0.00004 0.00042 -0.00045 -0.00027 -0.00021 -0.00010 -0.00012 -0.00017 -0.00020 -0.00023 -0.00020 0.00003 -0.00002 0.00003 -0.00004 0.00009 -0.00003 0.00017 -0.00014 -0.00004 -0.00008 0.00003 0.00002 0.00025 -0.00017 -0.00003 0.00042 -0.00026 0.00005 -0.00033 0.00007 0.00001 0.00001 -0.00003 -0.00005 0.00005 -0.00009 0.00012 0.00006 -0.00004 0.00007 0.00017 -0.00026 0.00002 -0.00033 0.00010 -0.00002 -0.00009 0.00024 0.00012 0.00004 -0.00009 -0.00011 0.00005 0.00006 0.00006 -0.00004 0.00009 0.00001 -0.00006 0.00004 -0.00004 0.00169 0.00194 0.00192 0.00084 0.00109 0.00108 0.00044 0.00072 0.00071 0.00106 0.00134 0.00133 -0.00141 -0.00174 -0.00186 -0.00218 -0.00250 -0.00263 -0.00226 -0.00221 -0.00211 -0.00136 -0.00131 -0.00121 0.00074 0.00071 0.00077 -0.00019 -0.00022 -0.00016 0.00016 0.00037 0.00041 -0.00031 -0.00010 -0.00006 0.00423 0.00393 0.00414 0.00350 0.00320 0.00341 -0.00166 -0.00169 -0.00168 -0.00171 -0.00175 -0.00173 0.00083 0.00083 0.00071 0.00063 0.00063 0.00051 0.00066 0.00066 0.00054 0.00144 0.00136 0.00139 0.00129 0.00121 0.00124 0.00128 0.00119 0.00122 0.00010 0.00025 0.00003 0.00038 0.00053 0.00031 0.00051 0.00066 0.00044 -0.00034 -0.00039 -0.00034 -0.00040 -0.00045 -0.00039 -0.00027 -0.00032 -0.00027 2.79768 2.79972 2.80341 2.79455 2.79485 1.94844 2.79205 1.93725 1.93472 2.79127 1.93368 1.93631 2.79079 1.93409 1.93652 2.91464 2.08722 2.11954 2.91753 2.08662 2.11757 2.92063 2.09396 2.10714 2.09026 2.11605 2.08794 2.11094 2.10691 2.09107 2.91409 2.09695 2.11009 2.09509 2.10694 1.99082 1.99521 1.98352 2.00425 1.93740 1.93883 1.98912 2.00022 1.95372 2.00375 1.99260 1.95406 2.00217 1.98898 1.95363 1.95847 1.90642 1.94953 1.88242 1.90693 1.85606 1.96097 1.90721 1.94968 1.88059 1.90612 1.85500 1.95802 1.89230 1.96574 1.89367 1.88924 1.86124 1.92691 1.89752 1.97291 1.89307 1.91211 1.85854 1.91838 1.89756 1.99186 1.88703 1.90429 1.86134 1.92644 2.00272 1.88386 1.88248 1.90251 1.86305 1.93580 1.87947 1.98834 1.90456 1.89085 1.86212 1.92596 1.88033 2.00340 1.90137 1.88453 1.86545 -2.54997 -0.46342 1.58490 1.40936 -2.78728 -0.73895 1.41245 -2.78437 -0.73677 -2.54136 -0.45500 1.59260 -2.52286 -0.43193 1.62346 1.43304 -2.75921 -0.70382 -3.08864 -1.01394 1.04584 0.97729 3.05199 -1.17142 3.05579 0.97296 -1.08856 -1.01086 -3.09370 1.12797 1.11516 -3.10563 -1.03053 -2.88529 -0.82290 1.25221 2.80987 -1.34223 0.73227 -1.18311 0.94798 3.02247 -2.86435 -0.79053 1.28493 1.13445 -3.07491 -0.99945 -3.08712 1.11867 -0.90341 1.09555 -0.98185 -3.00393 -0.91501 -2.99241 1.26870 -3.08746 1.12683 -0.89106 1.09391 -0.97498 -2.99288 -0.91399 -2.98288 1.28241 -3.10966 0.97310 -1.04343 1.08339 -1.11703 -3.13356 -0.92998 -3.13040 1.13625 -3.13533 1.08691 -0.93296 -1.06762 -3.12857 1.13476 0.95342 -1.10753 -3.12739 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000016 0.008724 0.001815 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.012940e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 6 7 8 9 12 26 10 31 32 11 33 34 13 35 36 9 14 15 10 16 17 11 18 19 20 21 22 23 24 25 13 27 28 29 30 1.4805 1.4816 1.4836 1.4787 1.4789 1.031 1.4775 1.0251 1.0238 1.4771 1.0232 1.0246 1.4769 1.0235 1.0248 1.5424 1.1045 1.1216 1.5439 1.1042 1.1206 1.5455 1.108 1.115 1.1061 1.1198 1.1049 1.1171 1.1149 1.1065 1.5421 1.1096 1.1166 1.1087 1.1149 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 9 9 12 10 10 31 11 11 33 13 13 35 1 1 1 9 9 14 1 1 1 10 10 16 1 1 1 11 11 18 2 2 2 6 6 20 3 3 3 7 7 22 4 4 4 8 8 24 2 2 2 13 13 27 5 5 5 12 12 29 1 1 1 2 2 2 3 3 3 4 4 4 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 7 8 8 12 26 26 31 32 32 33 34 34 35 36 36 9 14 15 14 15 15 10 16 17 16 17 17 11 18 19 18 19 19 6 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 13 27 28 27 28 28 12 29 30 29 30 30 114.0514 114.3198 113.6235 114.8613 111.0202 111.0988 113.9742 114.6111 111.9497 114.8176 114.1804 111.9711 114.714 113.9613 111.9331 112.2142 109.2248 111.7018 107.8449 109.2668 106.3468 112.3602 109.2735 111.7073 107.7354 109.2224 106.2851 112.1623 108.4355 112.6254 108.5185 108.2414 106.6406 110.403 108.7213 113.0422 108.4621 109.561 106.4796 109.9118 108.7242 114.1211 108.1094 109.1229 106.6459 110.3961 114.7414 107.9381 107.863 108.9919 106.7382 110.911 107.6912 113.9297 109.1205 108.3339 106.6884 110.3517 107.7297 114.7858 108.9435 107.9734 106.8845 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 12 12 12 26 26 26 9 9 9 26 26 26 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 1 1 1 14 14 14 15 15 15 1 1 1 16 16 16 17 17 17 1 1 1 18 18 18 19 19 19 2 2 2 27 27 27 28 28 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 4 4 4 4 4 4 5 5 5 5 5 5 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 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 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 9 14 15 9 14 15 10 16 17 10 16 17 11 18 19 11 18 19 6 20 21 6 20 21 13 27 28 13 27 28 7 22 23 7 22 23 8 24 25 8 24 25 12 29 30 12 29 30 2 20 21 2 20 21 2 20 21 3 22 23 3 22 23 3 22 23 4 24 25 4 24 25 4 24 25 5 29 30 5 29 30 5 29 -146.1993 -26.6632 90.6979 80.7021 -159.7618 -42.4007 80.9025 -159.5737 -42.2546 -145.67 -26.1461 91.173 -144.4681 -24.6479 93.1243 82.232 -157.9478 -40.1756 -176.8364 -57.9677 60.0432 56.0725 174.9412 -67.048 175.0417 55.7057 -62.4139 -57.9072 -177.2432 64.6372 63.8847 -177.961 -59.0683 -165.2972 -47.1429 71.7498 160.7514 -77.1296 41.7186 -67.9875 54.1315 172.9797 -164.0204 -45.1972 73.7169 65.0974 -176.0794 -57.1653 -176.9263 64.0473 -51.8022 62.7343 -56.2921 -172.1416 -52.4636 -171.49 72.6604 -176.9811 64.485 -51.1336 62.6022 -55.9316 -171.5502 -52.4413 -170.9751 73.4063 -178.1762 55.7403 -59.7859 62.0521 -64.0314 -179.5576 -53.3128 -179.3963 65.0776 -179.6216 62.2976 -53.4352 -61.147 -179.2278 65.0394 54.6427 -63.4382 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 166.11909999999995 AuxInfo=1/0/N:13,10,11,12,9,7,8,6,5,3,4,2,1/E:(2,3)(6,7)(10,11)/rA:36NNNNNCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s1;s2s6;s3s7;s4s8;s2;s5s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s2;s12;s12;s13;s13;s3;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.732980 0.000000 3.732854 6.423749 0.000000 3.733015 6.411104 6.446651 0.000000 7.297186 3.726865 10.105998 9.217901 0.000000 1.462422 2.447704 4.186750 4.849497 6.148546 0.000000 1.462443 4.850100 2.447592 4.204481 8.536337 2.402631 0.000000 1.462386 4.186924 4.849943 2.447802 7.441891 2.402534 2.402586 0.000000 2.450542 1.458880 5.650270 5.066150 4.847524 1.525757 3.755226 2.840333 0.000000 2.450471 5.081727 1.458820 5.663362 8.754445 2.840321 1.525742 3.755112 4.244186 0.000000 2.450581 5.636213 5.110266 1.458839 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|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 1.15937 0.83084 0.83163 0.76031 0.90568 0.90507 1.21875 0.03551 0.03262 0.36811 1.15933 0.83097 0.83467 0.75996 0.90682 1.16778 0.98685 0.06821 0.40982 0.13435 1.15939 0.83101 0.84393 0.78579 1.10908 0.97823 0.97692 0.42493 0.22826 0.19461 1.15941 0.83097 0.84615 0.78718 0.94604 0.90928 1.20453 0.14498 0.15216 0.54918 1.15940 0.83101 0.84615 0.78400 0.91959 1.15505 0.98685 0.15370 0.48225 0.21234 1.17427 0.81411 0.73257 0.62151 0.82480 0.92068 0.91765 0.04268 0.15752 0.17182 1.17427 0.81414 0.73553 0.60210 0.87069 0.87243 0.91916 0.12407 0.06034 0.17079 1.17427 0.81413 0.73580 0.60295 0.91879 0.82003 0.92455 0.09474 0.06398 0.17834 1.17427 0.81416 0.73184 0.62483 0.82740 0.89546 0.93695 0.03826 0.15100 0.24095 1.17427 0.81423 0.73222 0.62465 0.84121 0.87350 0.93928 0.10379 0.12383 0.24548 1.17427 0.81422 0.73201 0.62413 0.92595 0.80574 0.92336 0.19884 0.06319 0.20997 1.17428 0.81421 0.73515 0.59732 0.83036 0.89503 0.93054 0.03050 0.15126 0.20761 1.17429 0.81423 0.73332 0.61090 0.82312 0.89345 0.93234 0.07238 0.15272 0.21933 0.51986 0.23404 0.52063 0.31775 0.51957 0.23553 0.52020 0.31368 0.52400 0.27456 0.51748 0.28191 0.51819 0.24952 0.52784 0.27183 0.51879 0.24494 0.52905 0.26143 0.52131 0.27454 0.52555 0.24113 0.51362 0.25248 0.52114 0.27979 0.51962 0.27500 0.52165 0.27622 0.52154 0.27120 0.51122 0.24078 0.51185 0.22461 0.51168 0.22427 0.51239 0.24342 0.51185 0.22405 0.51124 0.23766 1.4381 1.1975 -0.3906 1.9117 -87.0902 -77.5727 -81.3997 7.5194 -2.7461 10.1540 -5.0693 4.4482 0.6211 7.5194 -2.7461 10.1540 94.0880 18.2743 -1.5886 -38.4314 32.9491 -27.8810 13.5412 11.3199 -22.5523 -21.4097 -4717.8649 -1242.8470 -172.2033 543.1711 -173.5119 -61.7701 94.6968 -1.0105 2.0663 -1088.5780 -785.6949 -290.2292 122.9044 53.4837 -33.2670 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.11909999999995 AuxInfo=1/0/N:13,10,11,12,9,7,8,6,5,3,4,2,1/E:(2,3)(6,7)(10,11)/rA:36NNNNNCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s1;s2s6;s3s7;s4s8;s2;s5s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s2;s12;s12;s13;s13;s3;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.800647 0.000000 3.797939 6.581623 0.000000 3.804152 6.555346 6.581656 0.000000 7.469945 3.785000 10.022500 9.676434 0.000000 1.480523 2.481035 4.484768 4.908760 6.249851 0.000000 1.481561 4.912610 2.473920 4.499521 8.615930 2.484936 0.000000 1.483636 4.491066 4.900635 2.482244 8.026139 2.490449 2.481504 0.000000 2.509473 1.478682 5.606195 5.262079 4.968117 1.542356 3.767653 3.224380 0.000000 2.513751 5.290967 1.477486 5.608758 8.742174 3.224466 1.543884 3.766381 4.208036 0.000000 2.513901 5.587752 5.286911 1.477088 8.874549 3.764938 3.231632 1.545499 4.185556 4.206659 0.000000 4.998895 1.478885 7.772994 7.351404 2.478558 3.837137 6.192356 5.579797 2.492462 6.430634 6.459667 0.000000 6.276872 2.488590 8.806851 8.760179 1.476860 4.959229 7.361151 6.898758 3.841035 7.567098 7.901706 1.542085 0.000000 2.118674 2.726435 3.970854 5.844787 6.362329 1.104507 2.527657 3.404335 2.154732 2.853875 4.605404 4.092490 5.026640 0.000000 2.162887 2.673707 5.142932 5.050618 6.389825 1.121623 3.032532 2.667294 2.185990 4.049724 4.154055 4.096565 5.026534 1.781942 0.000000 2.119982 5.844534 2.715159 3.990317 9.542377 3.399305 1.104221 2.519289 4.605664 2.154416 2.868109 7.084859 8.319023 3.603945 3.831441 0.000000 2.163057 5.046710 2.663541 5.169101 8.796316 2.659926 1.120577 3.031899 4.150597 2.185967 4.062408 6.444948 7.446080 2.502945 2.865576 1.780155 0.000000 2.113913 3.960720 5.831141 2.734210 7.301158 2.513795 3.389146 1.108028 2.846417 4.604294 2.168889 4.931951 6.227478 3.590160 2.479498 3.594535 3.814789 0.000000 2.171926 5.182508 5.024181 2.662911 8.794136 3.064778 2.654881 1.115019 4.071773 4.143781 2.170409 6.380854 7.589938 3.863155 2.912650 2.474315 2.876827 1.782861 0.000000 2.781180 2.111863 5.347389 5.599109 5.080381 2.164003 3.870235 3.711656 1.106127 3.916707 4.376486 2.726930 4.118327 2.441248 3.088561 4.708822 4.433455 3.543307 4.666325 0.000000 2.709049 2.176375 6.224185 4.547577 5.218315 2.188443 4.154723 2.898452 1.119784 4.791109 3.670638 2.815425 4.259270 3.083012 2.607787 4.788625 4.648494 2.253541 3.824870 1.783302 0.000000 2.783479 5.638206 2.109945 5.331774 8.926664 3.714820 2.159826 3.862471 4.407698 1.104904 3.903104 6.613771 7.871231 3.546993 4.654079 2.432360 3.083505 4.710839 4.409247 3.932276 4.831502 0.000000 2.700807 4.578595 2.186261 6.211639 7.870307 2.890499 2.182050 4.145313 3.688715 1.117058 4.773302 5.666800 6.705724 2.248413 3.802006 3.075941 2.605455 4.776497 4.644996 3.299847 4.472134 1.782061 0.000000 2.713116 5.293054 5.510889 2.191639 8.322173 3.809687 3.625089 2.165336 3.853215 4.280901 1.114911 5.967421 7.473909 4.627868 4.404063 3.471768 4.582481 2.503698 3.081705 3.832322 3.278191 3.786602 4.689661 0.000000 2.759234 6.265146 4.641212 2.100719 9.662909 4.198304 2.948224 2.173959 4.832364 3.773538 1.106544 7.215036 8.647429 4.845927 4.670436 2.287101 3.840036 3.081173 2.523045 4.887988 4.508477 3.390332 4.550313 1.782714 0.000000 4.046112 1.031009 6.980277 6.592821 4.068042 2.675235 5.146257 4.528321 2.084027 5.758231 5.778610 2.085145 2.700003 3.026474 2.417254 6.036697 5.112144 3.886845 5.044472 2.981242 2.538506 6.212238 5.135931 5.649359 6.508293 0.000000 5.106764 2.101376 7.564365 7.553939 2.732734 4.100158 6.225256 5.837625 2.694808 6.216451 6.542750 1.109642 2.174933 4.231660 4.620044 7.119097 6.605988 5.327863 6.741464 2.456231 3.100590 6.274969 5.399064 5.909556 7.210945 2.976274 0.000000 5.267654 2.184847 8.389254 7.033845 2.671249 4.272336 6.602820 5.569995 2.844948 6.985502 6.320516 1.116615 2.169823 4.764570 4.453186 7.384908 6.932123 4.772447 6.395248 3.174505 2.712262 7.069346 6.343999 5.790031 7.190819 2.535630 1.785989 0.000000 6.475493 2.750509 9.190731 8.790341 2.099399 5.112275 7.578734 6.945993 4.159147 7.977567 8.057831 2.171908 1.108662 5.269170 4.933292 8.507303 7.551570 6.188530 7.515965 4.685757 4.474486 8.364939 7.183452 7.752512 8.855961 2.526850 3.087024 2.511195 0.000000 6.329240 2.667364 8.426632 9.201468 2.191985 4.950598 7.234078 7.147859 4.044575 7.297106 8.222193 2.163837 1.114934 4.771687 5.063417 8.260449 7.232373 6.613020 7.795980 4.222543 4.710506 7.691945 6.347765 7.833887 8.860213 2.948583 2.519162 3.082517 1.786124 0.000000 4.123664 6.642479 1.025124 7.095780 10.107820 4.580745 2.764603 5.236911 5.833552 2.112980 5.854530 7.917400 8.819977 3.939346 5.071699 3.128129 2.517648 6.113800 5.216294 5.704826 6.536289 2.998028 2.541656 6.174746 5.283938 6.936907 7.803154 8.598916 9.127983 8.362522 0.000000 4.604815 7.191689 1.023779 7.303245 10.450891 5.263951 3.389744 5.742461 6.233649 2.119190 5.978950 8.282959 9.304428 4.688054 6.013691 3.588441 3.670284 6.663577 5.952348 5.818914 6.879092 2.395279 2.623481 6.079469 5.280353 7.686694 7.952512 8.934745 9.780253 8.875538 1.698114 0.000000 4.595365 7.478283 6.977080 1.023232 10.534312 5.803043 5.125720 3.388256 6.139508 6.106616 2.120744 8.224553 9.667532 6.687883 6.016491 4.467977 5.856592 3.735140 3.527788 6.365745 5.427870 5.700821 6.803056 2.664754 2.358375 7.570054 8.351130 7.887160 9.741693 10.111622 7.568784 7.620274 0.000000 4.181644 6.355626 7.335866 1.024615 9.233523 5.048494 5.118428 2.808616 5.173996 6.251460 2.114586 7.019732 8.398302 6.075643 5.098817 4.770484 5.741488 2.637857 3.083877 5.601101 4.302939 6.000814 6.720733 2.524980 2.990329 6.333513 7.298355 6.566367 8.370741 8.947616 7.815498 8.073089 1.697453 0.000000 8.339392 4.580099 10.857814 10.546139 1.023485 7.060486 9.461558 8.875866 5.857799 9.616046 9.785661 3.390909 2.119565 7.138042 7.098890 10.405149 9.565643 8.120038 9.586983 6.037812 6.116571 9.856287 8.723860 9.275012 10.588386 4.711741 3.730801 3.553938 2.371530 2.643580 10.881712 11.298369 11.425299 10.072983 0.000000 7.648063 4.137127 9.980550 9.930298 1.024773 6.506198 8.748471 8.304399 5.169191 8.706872 9.044467 2.780082 2.112003 6.545491 6.808544 9.679415 9.011751 7.659699 9.147932 5.058710 5.469882 8.809521 7.798738 8.397410 9.776326 4.629883 2.606984 3.063453 2.990170 2.538769 10.127853 10.315842 10.737994 9.537125 1.697414 0.000000 0.8447628 0.2594234 0.2080848 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= 170 170 171 171 171 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 7750 NPrTT= 38017 LenC2= 6865 LenP2D= 21964. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 4.19D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 170 170 170 170 170 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -591.185499280906 -591.272314420767 -0.086815139861 -591.507021539027 -0.234707118260 -591.508479875113 -0.001458336087 -591.511529350725 -0.003049475612 -591.511533092825 -0.000003742100 -591.511537430426 -0.000004337601 -591.511360284207 0.000177146219 -591.511360468747 -0.000000184540 -591.511360468053 0.000000000694 -591.511360487607 -0.000000019554 -591.511360487837 -0.000000000230 -591.511360487927 -0.000000000090 -591.511360487938 -0.000000000011 -591.511360488 14 5.895949120621e+02 -3.065543918461e+03 1.040408007713e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124200218. IVT= 114014 IEndB= 114014 NGot= 2818572288 MDV= 2697144599 LenX= 2697144599 LenY= 2697113182 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.65795171e-01 4.71137738e-01 -1.53685518e-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 7 7 7 7 7 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 0.001861133 0.000279156 -0.004823895 0.001159696 0.017251154 -0.011065617 -0.020495018 0.006069696 0.000918713 0.002059746 -0.016267730 0.005565798 0.012917275 -0.008771507 -0.000309811 0.013458464 -0.005594097 -0.017824212 -0.000846083 0.014083130 -0.017731386 -0.015932393 -0.009194074 -0.013592327 0.002509589 0.003852764 0.009923146 0.000570892 0.007347303 0.004779833 -0.007633576 -0.003417637 0.004945212 0.008524351 0.008016920 0.006904120 -0.001936222 0.001137536 -0.002759223 -0.002086702 0.004112459 -0.000792916 0.001430124 0.001650726 0.016115923 -0.003064929 -0.003267692 -0.001349132 -0.002009644 0.000977512 0.015889444 0.008268957 0.000437826 -0.001476267 -0.001611835 -0.003122081 0.013187956 -0.000966027 0.000599826 -0.004874084 -0.007011386 -0.016355175 -0.000069140 0.001110637 -0.003930727 -0.005263210 0.019198646 -0.003571334 -0.000391697 0.002848901 0.012463917 -0.011810490 -0.004168502 0.007293594 0.001517129 -0.000018942 0.003835233 0.009285618 -0.001439304 0.000004629 -0.007083728 0.005436141 -0.013885237 0.001638072 -0.001680945 -0.000089289 0.007504280 -0.010438618 0.012905212 -0.001229523 -0.005165158 -0.003351089 0.010772120 -0.005498128 0.008888151 -0.006934156 -0.010859368 -0.006144164 0.002690214 0.011187773 -0.007178396 0.001636204 0.011084086 -0.000637755 0.006676881 -0.000763630 -0.006428761 -0.010569847 0.020495018 0.008142487 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -591.542391136413 -591.542419994998 -0.000028858585 -591.542420084204 -0.000000089206 -591.542420186157 -0.000000101953 -591.542420203311 -0.000000017154 -591.542420204241 -0.000000000930 -591.542420204308 -0.000000000067 -591.542420204309 -0.000000000001 -591.542420204 8 5.885057662778e+02 -3.027545415446e+03 1.022380347559e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124200218. IVT= 114014 IEndB= 114014 NGot= 2818572288 MDV= 2697144599 LenX= 2697144599 LenY= 2697113182 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= 15576 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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2.568905 2.695288 2.608368 2.590770 2.709703 2.767302 2.807262 2.846068 3.038020 3.144750 3.232175 3.163481 3.012361 2.957743 3.828339 3.519277 57.405035 57.407438 57.410619 57.411996 57.378294 57.380327 57.384931 57.384694 80.074015 80.074082 80.073483 80.073029 80.071884 5.885057662779D+02 PT2302.300S Fri Sep 1 14:39:51 2017 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 N N N N N 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 -0.047905 -0.258759 -0.532146 -0.529886 -0.530341 -0.377612 -0.343521 -0.327584 -0.435123 -0.472460 -0.471691 -0.366263 -0.426092 0.246103 0.161620 0.244900 0.166126 0.201439 0.200601 0.232297 0.200330 0.236267 0.209515 0.204151 0.233324 0.233901 0.199074 0.205384 0.202127 0.207252 0.248005 0.263536 0.264052 0.244187 0.264098 0.251094 0.00000 -9.91317 -9.90925 -9.90801 -9.90758 -9.90697 -9.90647 -9.90555 -9.90472 -0.82985 -0.81262 -0.78867 -0.78723 -0.78272 -0.67245 -0.65553 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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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -13.97663 -13.97117 -13.96727 -13.96485 -13.96460 -9.91317 -9.90925 -9.90801 -9.90758 -9.90697 -9.90647 -9.90555 -9.90472 -0.82985 -0.81262 -0.78867 -0.78723 -0.78272 -0.67245 -0.65553 -0.62899 -0.59070 -0.53921 -0.53865 -0.53464 -0.49902 -0.44605 -0.44043 -0.43772 -0.43012 -0.41657 -0.41196 -0.40079 -0.38795 -0.38240 -0.37504 -0.36155 -0.35428 -0.34784 -0.33554 -0.32882 -0.32078 -0.30473 -0.30050 -0.29474 -0.29162 -0.28354 -0.27759 -0.16988 -0.16819 -0.16715 -0.15996 -0.14891 0.05752 0.06410 0.06931 0.07866 0.08912 0.10041 0.10883 0.11110 0.11719 0.12571 0.13421 0.14049 0.14129 0.14873 0.14982 0.15352 0.16307 0.16943 0.17210 0.17994 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-0.08177 -0.01669 -0.05191 -0.09432 0.29187 0.19057 0.12770 -0.45795 -0.04377 -0.12501 0.20889 0.26518 0.78587 -0.03151 0.41678 0.90708 -0.19378 -0.24015 0.28047 0.88439 -0.62713 0.06941 0.32280 0.39840 0.27268 -0.26075 -0.40069 -0.75713 -0.97690 0.22041 -0.61525 -0.17938 0.60530 -0.59959 0.62967 0.32582 -0.22773 -0.02022 0.05096 0.22136 -0.11937 -0.05992 0.16975 -0.06719 0.06682 0.05820 0.19118 0.08053 -0.02240 0.06908 0.09715 0.00701 -0.01238 0.17185 -0.28935 0.20508 0.02313 -0.10681 0.15727 -0.00731 0.00069 -0.00101 -0.00152 -0.02440 0.02814 -0.00418 0.01372 -0.05749 0.02565 -0.00039 -0.00418 -0.00155 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 H 1S 2S 15 H 1S 2S 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|15 H 1S|2S|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 1.15932 0.83101 0.81992 0.75797 0.89905 0.89678 1.23268 0.04132 0.04200 0.43300 1.15936 0.83102 0.83260 0.76224 0.89570 1.22439 0.92353 0.08636 0.46123 0.11239 1.15929 0.83125 0.83037 0.76446 1.11746 1.01381 0.94706 0.44523 0.30126 0.16580 1.15928 0.83126 0.82962 0.75938 0.97984 0.91188 1.18932 0.20034 0.17731 0.53415 1.15929 0.83125 0.83062 0.76005 0.92029 1.22320 0.93573 0.17497 0.57422 0.17030 1.17435 0.81416 0.73260 0.63895 0.80678 0.92925 0.88902 0.04468 0.19637 0.16691 1.17437 0.81418 0.73645 0.61425 0.86204 0.86145 0.89870 0.13739 0.09112 0.15400 1.17437 0.81418 0.73664 0.61527 0.92783 0.79647 0.89711 0.14698 0.06369 0.16425 1.17436 0.81420 0.73503 0.60889 0.80166 0.91753 0.90213 0.02420 0.22380 0.16505 1.17437 0.81427 0.73480 0.60683 0.86075 0.84059 0.91216 0.15645 0.10751 0.18170 1.17437 0.81427 0.73471 0.60959 0.92619 0.79210 0.89544 0.21740 0.06478 0.17201 1.17436 0.81426 0.73492 0.60015 0.82037 0.92397 0.87816 0.01945 0.21364 0.15186 1.17436 0.81428 0.73158 0.61937 0.81524 0.92565 0.87621 0.06912 0.21147 0.15446 0.51590 0.25729 0.51298 0.30919 0.51577 0.25453 0.51328 0.30721 0.51769 0.29028 0.51167 0.27047 0.51502 0.26260 0.51410 0.30461 0.51538 0.26474 0.51571 0.29560 0.51296 0.28501 0.51713 0.27519 0.50733 0.25831 0.51610 0.28878 0.51140 0.28381 0.51635 0.29133 0.51296 0.28114 0.50307 0.23767 0.50315 0.22065 0.50330 0.22137 0.50367 0.23798 0.50339 0.22119 0.50315 0.23563 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 N N N N N 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 -0.113046 -0.288809 -0.575995 -0.572383 -0.579928 -0.393071 -0.343945 -0.336793 -0.366861 -0.389437 -0.400852 -0.331132 -0.391736 0.226811 0.177832 0.229707 0.179512 0.192031 0.217855 0.222378 0.181293 0.219883 0.188690 0.202029 0.207688 0.234360 0.195117 0.204797 0.192317 0.205898 0.259258 0.276198 0.275333 0.258348 0.275426 0.261226 0.00000 5.71848089e-01 2.92229594e-01 -1.81411299e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4535 0.7428 -0.4611 1.6962 -82.8202 -74.3084 -80.2161 3.5986 5.6346 0.9717 -3.7053 4.8065 -1.1012 3.5986 5.6346 0.9717 107.8697 4.8084 -10.6292 -39.9899 38.6343 -20.1680 8.0206 11.1083 -21.5530 -25.6365 -4592.6283 -1205.6813 -265.7601 303.2265 143.9698 -131.5001 56.4570 29.3635 -0.1653 -1064.4772 -815.0235 -292.8910 -10.9638 89.0876 -43.6861 0 -591.5424202 5.9E-9 2.096E-5 -2.7548049,3.5735329,-0.818728,2.6754474,4.1891502,0.7224117 C01 [X(C8H23N5)] 0.5718481 0.2922296 -0.1814113 @ 0.000005794 -0.000035887 0.000054898 0.000002842 0.000062560 0.000008831 0.000007786 -0.000010310 0.000010623 -0.000016518 0.000018417 0.000023762 0.000009548 0.000010256 -0.000005823 -0.000001702 -0.000009386 -0.000017902 0.000000454 -0.000008264 -0.000067432 -0.000002185 0.000071395 -0.000039955 -0.000058336 -0.000032722 -0.000014064 -0.000030649 -0.000016680 -0.000011079 -0.000000204 -0.000043427 0.000006509 0.000060221 -0.000059662 -0.000022133 0.000004854 0.000004585 -0.000012558 -0.000000510 -0.000011251 0.000013570 0.000009744 -0.000004544 0.000014139 0.000020202 0.000026276 0.000007640 -0.000004163 0.000010789 0.000015625 0.000018644 -0.000005580 -0.000020128 -0.000003051 -0.000019614 0.000027027 0.000005788 0.000010018 -0.000000671 0.000009879 0.000021503 -0.000002778 0.000001669 0.000002429 0.000001445 -0.000014482 0.000001809 0.000002911 -0.000014112 -0.000015756 -0.000008853 0.000000103 -0.000003718 0.000011290 -0.000000352 -0.000005607 0.000032802 -0.000013904 0.000011338 -0.000009528 -0.000009144 0.000019488 0.000006371 -0.000006746 -0.000000506 0.000005483 0.000007139 -0.000002826 -0.000002520 0.000004401 0.000008506 -0.000010163 -0.000000282 -0.000001588 -0.000008510 0.000022184 -0.000006563 -0.000011403 0.000005805 0.000014586 0.000017585 -0.000011434 0.000009840 -0.000005138 -0.000009283 -0.000009904 0.000010125 166.11909999999995 AuxInfo=1/0/N:13,10,11,12,9,7,8,6,5,3,4,2,1/E:(2,3)(6,7)(10,11)/rA:36NNNNNCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s1;s2s6;s3s7;s4s8;s2;s5s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s2;s12;s12;s13;s13;s3;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2106 CBGUSER 000160198 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C8H23N5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 166.11909999999995 0 1 AuxInfo=1/0/N:13,10,11,12,9,7,8,6,5,3,4,2,1/E:(2,3)(6,7)(10,11)/rA:36NNNNNCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s1;s2s6;s3s7;s4s8;s2;s5s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s2;s12;s12;s13;s13;s3;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24370.inp" -scrdir="/scratch/" chk=000160198-Freq.chk nprocshared=8 mem=21GB #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 000160198 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 14 14 14 14 14 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 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000079 0.000029 0.052598 0.011810 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.695829e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 825.1169079539 176 404 176 53 53 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 36 36 36 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 0 166.11909999999995 AuxInfo=1/0/N:13,10,11,12,9,7,8,6,5,3,4,2,1/E:(2,3)(6,7)(10,11)/rA:36NNNNNCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s1;s2s6;s3s7;s4s8;s2;s5s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s2;s12;s12;s13;s13;s3;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.800647 0.000000 3.797938 6.581623 0.000000 3.804152 6.555346 6.581656 0.000000 7.469944 3.784999 10.022500 9.676433 0.000000 1.480523 2.481035 4.484768 4.908760 6.249850 0.000000 1.481560 4.912610 2.473920 4.499521 8.615929 2.484936 0.000000 1.483635 4.491067 4.900634 2.482244 8.026138 2.490450 2.481503 0.000000 2.509473 1.478681 5.606194 5.262079 4.968116 1.542356 3.767652 3.224380 0.000000 2.513751 5.290967 1.477485 5.608758 8.742173 3.224465 1.543883 3.766380 4.208035 0.000000 2.513901 5.587752 5.286911 1.477088 8.874549 3.764938 3.231632 1.545499 4.185556 4.206659 0.000000 4.998895 1.478885 7.772994 7.351404 2.478557 3.837137 6.192356 5.579798 2.492462 6.430634 6.459668 0.000000 6.276872 2.488589 8.806850 8.760179 1.476860 4.959229 7.361151 6.898758 3.841035 7.567098 7.901706 1.542085 0.000000 2.118674 2.726436 3.970853 5.844788 6.362329 1.104508 2.527657 3.404335 2.154732 2.853875 4.605404 4.092491 5.026640 0.000000 2.162887 2.673707 5.142932 5.050618 6.389824 1.121623 3.032532 2.667294 2.185989 4.049723 4.154055 4.096565 5.026534 1.781942 0.000000 2.119982 5.844535 2.715158 3.990317 9.542377 3.399306 1.104221 2.519289 4.605664 2.154415 2.868109 7.084860 8.319023 3.603946 3.831442 0.000000 2.163057 5.046710 2.663541 5.169101 8.796315 2.659926 1.120577 3.031899 4.150597 2.185967 4.062408 6.444948 7.446080 2.502945 2.865576 1.780155 0.000000 2.113913 3.960720 5.831141 2.734210 7.301157 2.513796 3.389146 1.108028 2.846417 4.604294 2.168890 4.931952 6.227477 3.590160 2.479498 3.594536 3.814789 0.000000 2.171926 5.182508 5.024181 2.662911 8.794135 3.064779 2.654881 1.115019 4.071772 4.143781 2.170409 6.380854 7.589937 3.863156 2.912651 2.474316 2.876827 1.782861 0.000000 2.781180 2.111863 5.347389 5.599109 5.080380 2.164003 3.870235 3.711656 1.106128 3.916708 4.376486 2.726930 4.118327 2.441249 3.088561 4.708822 4.433456 3.543307 4.666325 0.000000 2.709049 2.176375 6.224184 4.547577 5.218314 2.188443 4.154723 2.898453 1.119785 4.791109 3.670638 2.815426 4.259270 3.083013 2.607787 4.788626 4.648494 2.253541 3.824870 1.783302 0.000000 2.783479 5.638207 2.109945 5.331774 8.926664 3.714820 2.159826 3.862470 4.407698 1.104904 3.903103 6.613772 7.871231 3.546993 4.654079 2.432359 3.083505 4.710839 4.409247 3.932277 4.831502 0.000000 2.700808 4.578596 2.186260 6.211639 7.870307 2.890500 2.182050 4.145313 3.688715 1.117058 4.773302 5.666800 6.705724 2.248413 3.802006 3.075940 2.605455 4.776498 4.644996 3.299848 4.472134 1.782061 0.000000 2.713116 5.293054 5.510888 2.191639 8.322173 3.809688 3.625088 2.165337 3.853215 4.280900 1.114910 5.967422 7.473909 4.627868 4.404063 3.471768 4.582481 2.503699 3.081705 3.832322 3.278191 3.786601 4.689661 0.000000 2.759234 6.265147 4.641211 2.100719 9.662909 4.198305 2.948223 2.173959 4.832365 3.773537 1.106544 7.215037 8.647429 4.845928 4.670437 2.287101 3.840036 3.081173 2.523045 4.887989 4.508478 3.390331 4.550313 1.782715 0.000000 4.046112 1.031009 6.980277 6.592821 4.068041 2.675235 5.146257 4.528321 2.084028 5.758231 5.778610 2.085145 2.700003 3.026474 2.417254 6.036698 5.112143 3.886845 5.044473 2.981242 2.538507 6.212238 5.135931 5.649359 6.508294 0.000000 5.106764 2.101376 7.564364 7.553939 2.732734 4.100158 6.225255 5.837625 2.694808 6.216451 6.542749 1.109642 2.174934 4.231660 4.620044 7.119097 6.605988 5.327863 6.741464 2.456230 3.100590 6.274968 5.399064 5.909556 7.210945 2.976275 0.000000 5.267653 2.184847 8.389253 7.033845 2.671248 4.272335 6.602820 5.569994 2.844948 6.985502 6.320515 1.116616 2.169823 4.764570 4.453185 7.384908 6.932123 4.772446 6.395248 3.174504 2.712262 7.069346 6.343999 5.790031 7.190820 2.535630 1.785990 0.000000 6.475492 2.750509 9.190730 8.790341 2.099398 5.112274 7.578734 6.945993 4.159147 7.977567 8.057831 2.171908 1.108661 5.269170 4.933291 8.507304 7.551569 6.188529 7.515965 4.685756 4.474486 8.364939 7.183452 7.752512 8.855961 2.526850 3.087024 2.511195 0.000000 6.329239 2.667363 8.426631 9.201468 2.191985 4.950597 7.234077 7.147858 4.044574 7.297105 8.222192 2.163836 1.114934 4.771687 5.063416 8.260448 7.232372 6.613019 7.795979 4.222542 4.710505 7.691945 6.347765 7.833887 8.860212 2.948583 2.519163 3.082517 1.786123 0.000000 4.123664 6.642479 1.025124 7.095780 10.107820 4.580745 2.764603 5.236911 5.833551 2.112980 5.854530 7.917400 8.819977 3.939345 5.071699 3.128129 2.517648 6.113800 5.216294 5.704826 6.536289 2.998028 2.541656 6.174746 5.283938 6.936906 7.803153 8.598915 9.127983 8.362522 0.000000 4.604816 7.191689 1.023779 7.303244 10.450891 5.263951 3.389744 5.742460 6.233649 2.119191 5.978950 8.282959 9.304428 4.688054 6.013691 3.588440 3.670284 6.663578 5.952348 5.818915 6.879092 2.395280 2.623481 6.079469 5.280353 7.686694 7.952512 8.934745 9.780253 8.875538 1.698114 0.000000 4.595365 7.478283 6.977080 1.023232 10.534312 5.803043 5.125720 3.388256 6.139508 6.106616 2.120745 8.224554 9.667532 6.687884 6.016492 4.467978 5.856592 3.735141 3.527788 6.365746 5.427870 5.700821 6.803057 2.664754 2.358375 7.570054 8.351130 7.887160 9.741693 10.111622 7.568785 7.620274 0.000000 4.181644 6.355626 7.335865 1.024615 9.233523 5.048494 5.118427 2.808616 5.173996 6.251460 2.114586 7.019733 8.398302 6.075644 5.098817 4.770484 5.741488 2.637857 3.083877 5.601101 4.302938 6.000814 6.720733 2.524980 2.990329 6.333513 7.298355 6.566367 8.370741 8.947615 7.815498 8.073089 1.697453 0.000000 8.339392 4.580099 10.857814 10.546140 1.023485 7.060486 9.461558 8.875867 5.857800 9.616046 9.785661 3.390909 2.119566 7.138043 7.098890 10.405150 9.565643 8.120038 9.586984 6.037813 6.116572 9.856287 8.723861 9.275013 10.588387 4.711741 3.730802 3.553939 2.371530 2.643580 10.881712 11.298370 11.425300 10.072983 0.000000 7.648063 4.137126 9.980550 9.930298 1.024773 6.506197 8.748470 8.304399 5.169191 8.706871 9.044466 2.780081 2.112003 6.545491 6.808544 9.679415 9.011750 7.659698 9.147931 5.058709 5.469882 8.809521 7.798738 8.397409 9.776326 4.629882 2.606984 3.063453 2.990169 2.538769 10.127852 10.315842 10.737994 9.537125 1.697414 0.000000 C8H23N5 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 0 166.11909999999995 AuxInfo=1/0/N:13,10,11,12,9,7,8,6,5,3,4,2,1/E:(2,3)(6,7)(10,11)/rA:36NNNNNCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s1;s2s6;s3s7;s4s8;s2;s5s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s2;s12;s12;s13;s13;s3;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8447630 0.2594234 0.2080848 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= 7750 NPrTT= 38017 LenC2= 6865 LenP2D= 21964. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 4.19D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 169 169 169 169 170 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -591.235642321233 -591.315042678333 -0.079400357100 -591.538077982234 -0.223035303901 -591.539171074789 -0.001093092554 -591.542531300614 -0.003360225826 -591.542542574178 -0.000011273563 -591.542550233713 -0.000007659535 -591.542390644788 0.000159588925 -591.542390781835 -0.000000137046 -591.542390789107 -0.000000007272 -591.542390811108 -0.000000022002 -591.542390811382 -0.000000000274 -591.542390811440 -0.000000000058 -591.542390811434 0.000000000006 -591.542390811 14 5.885058877355e+02 -3.027545673068e+03 1.022380486567e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200518. IVT= 114314 IEndB= 114314 NGot= 2818572288 MDV= 2697144299 LenX= 2697144299 LenY= 2697112882 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= 15576 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 2818571748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124096607. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 6.52D-15 1.00D-09 XBig12= 1.09D+02 1.80D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 6.52D-15 1.00D-09 XBig12= 7.43D+00 3.11D-01. 108 vectors produced by pass 2 Test12= 6.52D-15 1.00D-09 XBig12= 2.23D-02 1.11D-02. 108 vectors produced by pass 3 Test12= 6.52D-15 1.00D-09 XBig12= 3.63D-06 1.77D-04. 42 vectors produced by pass 4 Test12= 6.52D-15 1.00D-09 XBig12= 8.20D-11 7.46D-07. 3 vectors produced by pass 5 Test12= 6.52D-15 1.00D-09 XBig12= 2.88D-15 4.63D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 477 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 149.732 -2.584 122.752 -1.670 0.145 105.810 194.906 -5.080 178.306 -3.139 1.143 176.018 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1165.700S Fri Sep 1 14:42:39 2017 -13.97662 -13.97116 -13.96727 -13.96484 -13.96460 -9.91317 -9.90925 -9.90801 -9.90758 -9.90697 -9.90647 -9.90555 -9.90472 -0.82985 -0.81261 -0.78867 -0.78723 -0.78272 -0.67245 -0.65553 -0.62899 -0.59070 -0.53921 -0.53865 -0.53464 -0.49902 -0.44605 -0.44043 -0.43772 -0.43012 -0.41657 -0.41196 -0.40079 -0.38794 -0.38240 -0.37504 -0.36155 -0.35428 -0.34784 -0.33554 -0.32882 -0.32078 -0.30472 -0.30051 -0.29474 -0.29161 -0.28354 -0.27759 -0.16988 -0.16818 -0.16715 -0.15996 -0.14891 0.05752 0.06410 0.06931 0.07866 0.08912 0.10041 0.10883 0.11110 0.11719 0.12571 0.13421 0.14049 0.14129 0.14873 0.14982 0.15352 0.16307 0.16943 0.17210 0.17994 0.18169 0.18837 0.19250 0.19849 0.20477 0.20915 0.21086 0.21805 0.22390 0.22941 0.23429 0.24912 0.25002 0.25352 0.25928 0.28894 0.29671 0.30132 0.31308 0.31511 0.32653 0.33948 0.35331 0.35816 0.37185 0.37335 0.38182 0.39757 0.40453 0.41852 0.42789 0.44848 0.46132 0.46806 0.47668 0.49329 0.50164 0.50695 0.51362 0.51963 0.52566 0.54488 0.58532 0.60407 0.62241 0.63576 0.66216 0.70502 0.71551 0.74327 0.79143 0.80259 0.87212 0.87645 0.89017 0.89861 0.91459 0.92208 0.94221 0.94854 0.95288 0.95818 0.96829 0.98019 0.98596 0.99112 0.99682 1.00586 1.03275 1.04538 1.06145 1.07672 1.09089 1.10529 1.11573 1.11915 1.14230 1.16091 1.18517 1.19879 1.20553 1.23843 1.27677 1.30937 1.34413 1.38895 1.43887 1.47801 1.53513 1.58651 22.50988 22.52891 22.54669 22.57708 22.62402 22.63709 22.65949 22.66549 31.46282 31.46473 31.47069 31.51988 31.55859 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 N N N N N 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 -0.113005 -0.288807 -0.575964 -0.572403 -0.579937 -0.393061 -0.343934 -0.336863 -0.366883 -0.389443 -0.400744 -0.331113 -0.391705 0.226802 0.177823 0.229696 0.179509 0.192038 0.217851 0.222370 0.181303 0.219880 0.188690 0.201997 0.207667 0.234355 0.195116 0.204796 0.192312 0.205891 0.259250 0.276188 0.275335 0.258347 0.275423 0.261224 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N N N N N C C C C C C C C -0.113005 -0.054453 -0.040527 -0.038721 -0.043290 0.011564 0.065271 0.073026 0.036790 0.019126 0.008920 0.068799 0.006498 0.00000 -5.84841034e-01 -2.72648316e-01 -1.70122069e-01 1.49732043e+02 -2.58413470e+00 1.22751878e+02 -1.67025681e+00 1.44813759e-01 1.05809566e+02 -9.8379 -4.5660 0.0003 0.0004 0.0008 4.8036 24.9406 35.3860 45.4860 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.8474 35.3228 45.4426 53.2890 70.2619 82.2723 89.5324 98.1831 126.0681 145.1242 183.7942 198.2530 204.9084 206.0225 239.7653 242.6233 259.5904 327.6264 340.1960 377.1689 433.0210 445.3851 527.2493 538.5011 594.5259 599.2384 602.4408 691.9621 784.8038 794.7596 798.6427 808.8306 850.3823 946.6281 952.9828 957.7346 1014.0451 1036.4116 1038.6576 1057.3079 1067.3078 1068.4863 1093.8465 1097.0223 1110.2667 1112.9829 1127.0947 1146.2258 1162.2189 1201.9242 1218.4255 1242.9791 1246.5643 1249.6462 1271.3237 1279.4038 1281.3611 1291.5934 1293.1073 1308.5900 1337.1493 1344.2841 1347.0755 1375.9431 1383.3787 1389.8543 1398.7122 1448.9009 1465.7026 1466.8887 1471.7419 1480.8627 1485.3856 1489.4686 1490.7758 1495.7934 1636.7962 1641.5925 1642.2021 2835.3950 2850.9331 2855.8966 2882.9652 2892.1741 2902.6394 2912.5993 2916.4562 2983.5904 3005.1735 3013.6980 3022.6796 3032.6433 3037.3884 3049.4870 3057.9711 3413.2041 3458.6755 3463.2483 3464.8135 3586.6381 3590.5224 3592.0619 4.3313 3.3788 1.7187 3.3249 3.6484 2.0602 2.2791 2.4648 2.0205 2.6049 1.6021 1.3883 1.4366 1.3741 2.0667 2.1232 2.7981 2.8711 2.8682 2.9903 3.5125 3.1274 3.0125 3.2526 1.3176 1.2931 1.3202 1.2704 1.1354 1.1598 1.1452 1.1457 3.5455 1.7440 1.6973 1.7928 2.5767 2.1852 2.5417 2.5182 1.9020 2.4861 2.2323 2.4385 2.3404 2.3814 1.7160 3.9197 1.3585 1.8923 1.7662 1.3213 1.3370 1.3941 1.3295 1.1300 1.0897 1.1653 1.1920 1.3314 1.3385 1.3345 1.3534 1.4176 1.4212 1.4568 1.4881 1.2177 1.0701 1.0718 1.0946 1.0822 1.0820 1.0864 1.0890 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