Gaussian 09 GINC-KIMIK2033 CBGUSER 000096878 EM64L-G09RevD.01 28-Jun-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 146.12439999999998 0 1 AuxInfo=1/0/N:12,11,9,10,7,8,5,6,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/rA:35NCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5;s6;s7;s8;s9s10;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19307.inp" -scrdir="/scratch/" chk=000096878.chk nprocshared=4 mem=7GB #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 000096878 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 14 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 14.0030740 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 9 10 10 10 11 11 12 12 12 2 12 32 3 4 13 5 14 15 6 16 17 7 18 19 8 20 21 9 22 23 10 24 25 11 26 27 11 28 29 30 31 33 34 35 1.4673 1.4528 1.0201 1.5455 1.5396 1.0997 1.5396 1.098 1.0942 1.5324 1.0998 1.0891 1.5317 1.0966 1.0982 1.5321 1.0874 1.0986 1.5305 1.088 1.0984 1.536 1.0973 1.098 1.5319 1.0986 1.088 1.5357 1.0993 1.0933 1.0973 1.098 1.0958 1.0953 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 12 1 1 1 3 3 4 2 2 2 5 5 14 2 2 2 6 6 16 3 3 3 7 7 18 4 4 4 8 8 20 5 5 5 9 9 22 6 6 6 10 10 24 7 7 7 11 11 26 8 8 8 11 11 28 9 9 9 10 10 30 1 1 1 33 33 34 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 12 32 32 3 4 13 4 13 13 5 14 15 14 15 15 6 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 11 28 29 28 29 29 10 30 31 30 31 31 33 34 35 34 35 35 110.5577 109.0154 108.8882 109.5633 108.5875 108.3708 117.4041 106.7998 105.7403 119.336 109.3655 108.9358 107.0075 108.9666 101.801 114.5377 108.6446 109.8532 107.1162 112.0371 104.0245 118.1375 109.2931 107.2719 108.32 107.5587 105.5475 114.7079 112.7592 107.7613 109.0469 107.8459 104.0531 114.5508 109.2204 107.8813 112.6233 107.7566 104.1719 118.2373 108.2613 107.763 108.5747 107.4807 105.8627 114.7847 107.7691 112.6362 107.8283 109.1153 104.0336 117.8157 106.1899 110.7126 106.1862 110.6462 104.1828 118.2438 108.2397 107.7732 108.5748 107.4864 105.8615 108.5516 112.7206 112.6799 106.8734 105.645 109.9458 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 32 32 32 2 2 2 32 32 32 1 1 1 4 4 4 13 13 13 1 1 1 3 3 3 13 13 13 2 2 2 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 2 2 2 2 2 2 12 12 12 12 12 12 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 11 11 11 11 11 11 11 11 11 3 4 13 3 4 13 33 34 35 33 34 35 5 14 15 5 14 15 5 14 15 6 16 17 6 16 17 6 16 17 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 11 28 29 11 28 29 11 28 29 10 30 31 10 30 31 10 30 31 9 30 31 9 30 31 9 30 31 59.5644 -171.0268 -56.6173 179.2305 -51.3608 63.0487 166.7398 48.5464 -76.6101 46.9972 -71.1962 163.6473 59.4662 -64.1189 -174.5917 -64.9551 171.4597 60.9869 176.639 53.0538 -57.419 179.3132 59.6118 -53.5761 -55.7776 -175.479 71.3332 63.1935 -56.5079 -169.6958 64.6692 -59.7239 -173.6927 -170.6038 65.0031 -48.9657 -61.2582 174.3486 60.3798 152.6348 27.0017 -87.2587 -86.8141 147.5529 33.2925 26.6519 -98.9811 146.7584 56.7527 -70.6292 176.7316 -178.3743 54.2437 -58.3954 -64.7388 167.8792 55.2401 -55.316 -179.2301 66.6941 72.2274 -51.6867 -165.7624 -175.3757 60.7102 -53.3655 -152.3163 87.545 -26.6301 -26.6926 -146.8313 98.9935 87.6354 -32.5033 -146.6784 -66.2036 175.0214 62.5299 57.5548 -61.2202 -173.7117 171.6432 52.8682 -59.6233 55.1986 179.099 -66.8323 175.3045 -60.7951 53.2736 -72.2967 51.6036 165.6724 65.8703 -57.8636 -171.9535 -175.3527 60.9134 -53.1765 -62.8944 173.3717 59.2818 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 210 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 35 35 35 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= 7021 NPrTT= 34251 LenC2= 6761 LenP2D= 23035. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 2.21D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00258 0.00328 0.00422 0.00484 0.00528 0.00879 0.00921 0.00997 0.01044 0.01446 0.01927 0.02076 0.03112 0.03140 0.03311 0.03398 0.03478 0.03792 0.03948 0.04219 0.04466 0.04575 0.04609 0.04709 0.04720 0.04738 0.04756 0.05378 0.05579 0.05740 0.06051 0.06509 0.06966 0.07541 0.08599 0.08739 0.08768 0.08836 0.08871 0.09124 0.09160 0.09181 0.09251 0.09317 0.09420 0.12063 0.12532 0.12613 0.12822 0.12850 0.12910 0.13176 0.13437 0.15699 0.15814 0.16064 0.16160 0.17842 0.20703 0.21145 0.21441 0.21939 0.24841 0.25586 0.26551 0.27257 0.28197 0.28350 0.28629 0.28904 0.29119 0.29277 0.29778 0.30186 0.33589 0.33672 0.33767 0.33804 0.33837 0.33853 0.33870 0.33893 0.33905 0.33966 0.33984 0.34032 0.34095 0.34136 0.34152 0.34405 0.34412 0.34450 0.35009 0.35155 0.35803 0.36469 0.37874 0.39506 0.44242 RFO step: Lambda=-9.94057531D-07. 1 2 3 0.00210836 0.00000222 0.00000000 0.00000197 0.00000146 0.00000146 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 A64 A65 A66 A67 A68 A69 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 2.80927 2.78674 1.94401 2.94557 2.93868 2.12624 2.93438 2.09627 2.09232 2.92973 2.10096 2.08276 2.94054 2.09319 2.09861 2.94100 2.08467 2.09580 2.93515 2.08485 2.09614 2.93822 2.09807 2.09878 2.94030 2.09616 2.08516 2.93847 2.09745 2.09364 2.09855 2.09869 2.08752 2.11388 2.08847 2.02806 1.93293 1.94682 1.92923 1.87753 1.92838 2.02287 1.83634 1.86804 2.07005 1.86714 1.89015 1.86831 1.92794 1.82358 2.01822 1.87958 1.88057 1.90153 1.92957 1.84614 2.05585 1.88552 1.86994 1.88534 1.89419 1.86464 2.00321 1.91789 1.90932 1.89990 1.88561 1.84069 2.01421 1.89601 1.88417 1.91768 1.90561 1.83774 2.05583 1.88697 1.89170 1.89753 1.87167 1.84985 2.00860 1.90817 1.91534 1.88619 1.89854 1.83926 2.06683 1.86322 1.91091 1.86470 1.91119 1.83156 2.05440 1.89105 1.89164 1.89637 1.87025 1.84992 1.90940 1.98902 1.92872 1.88770 1.87034 1.87449 1.16822 -2.89067 -0.85723 -2.87023 -0.64594 1.38750 2.99777 0.88239 -1.23016 0.75981 -1.35557 2.81507 0.96592 -1.14661 -3.10330 -1.17574 2.99491 1.03822 3.04793 0.93539 -1.02129 3.13261 1.00187 -0.98234 -0.98190 -3.11265 1.18633 1.06001 -1.07074 -3.05494 1.19869 -0.94179 -2.94509 -2.97256 1.17015 -0.83315 -0.99720 -3.13767 1.14221 2.66922 0.52146 -1.49157 -1.49496 2.64046 0.62743 0.52671 -1.62106 2.64910 0.93779 -1.22417 3.07464 3.07837 0.91640 -1.06797 -1.18923 2.93199 0.94762 -0.95327 -3.11139 1.17400 1.20412 -0.95401 -2.95180 -3.08853 1.03653 -0.96126 -2.63383 1.52330 -0.48593 -0.48329 -2.60934 1.66462 1.52398 -0.60207 -2.61130 -1.16477 3.01602 1.04227 0.98804 -1.11436 -3.08811 2.98092 0.87852 -1.09523 0.96607 3.12503 -1.15821 3.10396 -1.02027 0.97968 -1.19076 0.96820 2.96814 1.16500 -0.99128 -2.98294 -3.01654 1.11036 -0.88130 -1.04190 3.08501 1.09334 0.00001 -0.00011 -0.00002 0.00000 -0.00007 0.00005 0.00011 0.00001 0.00004 -0.00002 0.00007 -0.00007 -0.00006 0.00002 0.00004 -0.00003 -0.00004 0.00006 -0.00006 -0.00008 0.00005 0.00013 0.00003 0.00001 0.00001 0.00006 -0.00004 0.00013 0.00002 0.00001 0.00002 0.00002 0.00005 0.00002 0.00002 0.00014 -0.00005 -0.00004 -0.00003 0.00000 0.00003 0.00004 0.00001 -0.00005 0.00012 -0.00005 -0.00004 -0.00004 -0.00002 0.00002 -0.00016 0.00011 0.00005 0.00001 0.00004 -0.00004 0.00001 -0.00002 0.00003 0.00003 -0.00004 -0.00001 -0.00006 0.00002 -0.00001 0.00000 0.00008 -0.00002 -0.00012 0.00001 0.00009 0.00004 0.00001 -0.00003 0.00002 0.00002 -0.00004 -0.00003 0.00003 0.00000 -0.00005 -0.00002 0.00004 0.00009 -0.00003 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00003 0.00002 -0.00005 -0.00004 0.00004 0.00000 -0.00001 0.00002 0.00004 -0.00002 -0.00002 -0.00001 -0.00002 0.00000 -0.00004 0.00000 0.00002 -0.00002 -0.00001 0.00001 -0.00002 -0.00002 0.00000 -0.00003 -0.00004 -0.00002 -0.00001 -0.00004 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00001 -0.00002 0.00004 0.00001 0.00002 0.00003 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00009 -0.00005 -0.00003 -0.00004 -0.00001 0.00001 -0.00007 -0.00004 -0.00002 0.00001 0.00002 0.00001 0.00001 0.00003 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00011 0.00005 0.00007 0.00008 0.00001 0.00004 0.00006 0.00000 0.00002 -0.00004 -0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00003 0.00001 -0.00001 0.00003 0.00001 0.00000 0.00003 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00027 0.00004 -0.00017 0.00017 0.00008 0.00009 -0.00003 0.00008 -0.00012 -0.00004 0.00004 -0.00009 0.00009 -0.00005 0.00001 -0.00007 0.00002 0.00000 -0.00005 0.00002 0.00012 0.00000 0.00001 0.00008 -0.00001 0.00003 0.00013 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00002 -0.00004 -0.00015 -0.00028 0.00017 -0.00067 -0.00006 0.00025 0.00000 0.00009 0.00045 0.00016 -0.00024 0.00010 -0.00038 0.00032 -0.00001 0.00001 -0.00006 0.00029 -0.00018 0.00004 -0.00012 -0.00018 0.00033 -0.00018 0.00028 -0.00019 -0.00006 -0.00001 0.00004 -0.00007 0.00001 0.00009 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-0.00066 -0.00034 -0.00012 0.00022 0.00037 0.00024 0.00006 0.00021 0.00008 -0.00003 0.00012 -0.00001 0.00069 0.00055 0.00066 0.00038 0.00023 0.00035 0.00018 0.00003 0.00015 -0.00005 -0.00077 -0.00014 0.00013 -0.00065 0.00006 -0.00006 0.00018 0.00007 0.00022 0.00036 -0.00006 -0.00003 -0.00002 0.00025 -0.00024 0.00010 0.00030 -0.00020 0.00003 0.00025 -0.00001 0.00007 0.00007 -0.00014 0.00030 0.00004 -0.00002 0.00021 0.00002 0.00007 0.00010 0.00027 0.00012 0.00012 0.00110 0.00064 -0.00006 0.00115 0.00031 -0.00017 0.00018 -0.00001 -0.00158 0.00021 0.00004 0.00005 0.00019 -0.00026 -0.00028 -0.00075 0.00051 0.00044 0.00008 0.00004 -0.00027 0.00077 -0.00039 0.00020 0.00024 -0.00048 -0.00045 -0.00019 0.00017 -0.00009 0.00014 0.00014 -0.00017 -0.00008 0.00046 0.00003 0.00010 -0.00022 -0.00031 0.00017 0.00033 -0.00030 -0.00017 0.00001 -0.00007 -0.00039 0.00007 0.00029 0.00013 0.00019 -0.00028 -0.00020 -0.00006 0.00010 -0.00006 0.00014 0.00011 0.00027 0.00033 -0.00046 -0.00021 0.00014 -0.00010 -0.00027 0.00059 0.00023 -0.00041 -0.00042 0.00020 -0.00061 0.00062 -0.00119 0.00087 0.00210 0.00030 -0.00070 -0.00038 -0.00123 -0.00254 -0.00222 -0.00307 0.00084 0.00041 0.00069 -0.00065 -0.00107 -0.00080 0.00123 0.00081 0.00108 -0.00061 -0.00060 -0.00075 0.00128 0.00129 0.00114 0.00026 0.00028 0.00013 0.00081 0.00027 0.00088 0.00116 0.00062 0.00123 0.00081 0.00026 0.00087 -0.00112 -0.00131 -0.00115 -0.00092 -0.00110 -0.00094 -0.00118 -0.00136 -0.00120 0.00008 -0.00035 -0.00024 0.00031 -0.00012 -0.00001 -0.00034 -0.00078 -0.00066 0.00019 0.00001 0.00008 0.00040 0.00022 0.00028 0.00034 0.00016 0.00022 0.00217 0.00222 0.00236 0.00280 0.00285 0.00299 0.00235 0.00241 0.00255 -0.00174 -0.00147 -0.00162 -0.00131 -0.00104 -0.00119 -0.00146 -0.00120 -0.00134 -0.00117 -0.00098 -0.00116 -0.00126 -0.00106 -0.00125 -0.00143 -0.00124 -0.00142 0.00119 0.00073 0.00088 0.00093 0.00046 0.00061 0.00109 0.00063 0.00078 -0.00008 -0.00050 -0.00009 -0.00004 -0.00048 0.00014 0.00004 0.00014 0.00015 0.00011 0.00032 -0.00002 -0.00011 0.00007 0.00021 -0.00023 0.00003 0.00032 -0.00020 -0.00002 0.00026 0.00012 0.00007 0.00008 -0.00006 0.00029 0.00007 0.00011 0.00021 0.00003 0.00008 0.00009 0.00029 0.00014 0.00009 0.00096 0.00037 0.00012 0.00047 0.00025 0.00008 0.00018 0.00008 -0.00113 0.00037 -0.00020 0.00015 -0.00019 0.00006 -0.00028 -0.00074 0.00045 0.00073 -0.00010 0.00008 -0.00040 0.00059 -0.00006 0.00002 0.00052 -0.00067 -0.00051 -0.00020 0.00022 -0.00016 0.00015 0.00023 -0.00024 -0.00026 0.00041 0.00012 0.00019 -0.00011 -0.00036 0.00028 0.00034 -0.00042 -0.00010 -0.00004 -0.00010 -0.00028 -0.00013 0.00042 0.00016 0.00019 -0.00038 0.00010 -0.00030 0.00019 -0.00031 0.00028 -0.00001 0.00044 0.00033 -0.00053 -0.00020 0.00007 -0.00017 -0.00010 0.00047 0.00035 -0.00045 -0.00055 0.00021 -0.00130 -0.00056 -0.00172 0.00007 0.00080 -0.00036 -0.00060 -0.00026 -0.00112 -0.00210 -0.00176 -0.00262 -0.00177 -0.00160 -0.00125 -0.00264 -0.00247 -0.00211 -0.00138 -0.00122 -0.00086 0.00115 0.00143 0.00131 0.00211 0.00239 0.00227 0.00152 0.00181 0.00169 0.00260 0.00152 0.00213 0.00242 0.00134 0.00195 0.00201 0.00094 0.00155 -0.00267 -0.00289 -0.00263 -0.00267 -0.00289 -0.00263 -0.00316 -0.00338 -0.00312 -0.00112 -0.00151 -0.00135 -0.00034 -0.00072 -0.00057 -0.00101 -0.00140 -0.00125 0.00075 0.00038 0.00055 0.00101 0.00064 0.00081 0.00092 0.00055 0.00071 0.00350 0.00359 0.00389 0.00401 0.00410 0.00439 0.00362 0.00371 0.00400 -0.00251 -0.00193 -0.00186 -0.00193 -0.00135 -0.00127 -0.00212 -0.00154 -0.00146 -0.00095 -0.00061 -0.00092 -0.00120 -0.00085 -0.00116 -0.00146 -0.00112 -0.00143 0.00188 0.00128 0.00154 0.00131 0.00070 0.00096 0.00127 0.00066 0.00092 2.80919 2.78624 1.94391 2.94552 2.93819 2.12638 2.93441 2.09641 2.09247 2.92984 2.10128 2.08274 2.94042 2.09326 2.09882 2.94077 2.08469 2.09612 2.93495 2.08483 2.09640 2.93833 2.09814 2.09886 2.94024 2.09645 2.08523 2.93858 2.09765 2.09368 2.09862 2.09878 2.08781 2.11402 2.08855 2.02902 1.93331 1.94694 1.92971 1.87778 1.92847 2.02305 1.83642 1.86691 2.07041 1.86693 1.89030 1.86812 1.92799 1.82329 2.01748 1.88003 1.88130 1.90142 1.92965 1.84574 2.05644 1.88546 1.86995 1.88586 1.89352 1.86413 2.00301 1.91811 1.90916 1.90005 1.88584 1.84045 2.01396 1.89642 1.88428 1.91786 1.90550 1.83738 2.05611 1.88731 1.89128 1.89744 1.87163 1.84975 2.00832 1.90804 1.91576 1.88635 1.89873 1.83888 2.06693 1.86292 1.91110 1.86439 1.91147 1.83154 2.05484 1.89138 1.89110 1.89618 1.87032 1.84974 1.90930 1.98948 1.92907 1.88725 1.86979 1.87470 1.16692 -2.89123 -0.85895 -2.87017 -0.64514 1.38714 2.99717 0.88212 -1.23128 0.75771 -1.35734 2.81244 0.96415 -1.14822 -3.10455 -1.17838 2.99244 1.03611 3.04655 0.93418 -1.02216 3.13376 1.00330 -0.98103 -0.97979 -3.11026 1.18860 1.06153 -1.06893 -3.05326 1.20129 -0.94027 -2.94296 -2.97014 1.17149 -0.83120 -0.99518 -3.13674 1.14376 2.66656 0.51857 -1.49419 -1.49763 2.63757 0.62481 0.52355 -1.62444 2.64599 0.93668 -1.22568 3.07329 3.07803 0.91568 -1.06854 -1.19024 2.93059 0.94637 -0.95252 -3.11100 1.17455 1.20512 -0.95336 -2.95100 -3.08761 1.03709 -0.96055 -2.63033 1.52690 -0.48205 -0.47928 -2.60524 1.66901 1.52761 -0.59835 -2.60730 -1.16728 3.01408 1.04041 0.98611 -1.11571 -3.08938 2.97880 0.87699 -1.09669 0.96512 3.12442 -1.15913 3.10276 -1.02112 0.97851 -1.19222 0.96708 2.96672 1.16688 -0.99000 -2.98140 -3.01524 1.11106 -0.88034 -1.04063 3.08567 1.09427 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000157 0.000042 0.009603 0.002109 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.263380e-06 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 9 10 10 10 11 11 12 12 12 2 12 32 3 4 13 5 14 15 6 16 17 7 18 19 8 20 21 9 22 23 10 24 25 11 26 27 11 28 29 30 31 33 34 35 1.4866 1.4747 1.0287 1.5587 1.5551 1.1252 1.5528 1.1093 1.1072 1.5503 1.1118 1.1021 1.5561 1.1077 1.1105 1.5563 1.1032 1.109 1.5532 1.1033 1.1092 1.5548 1.1103 1.1106 1.5559 1.1092 1.1034 1.555 1.1099 1.1079 1.1105 1.1106 1.1047 1.1186 1.1052 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 2 2 12 1 1 1 3 3 4 2 2 2 5 5 14 2 2 2 6 6 16 3 3 3 7 7 18 4 4 4 8 8 20 5 5 5 9 9 22 6 6 6 10 10 24 7 7 7 11 11 26 8 8 8 11 11 28 9 9 9 10 10 30 1 1 1 33 33 34 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 12 32 32 3 4 13 4 13 13 5 14 15 14 15 15 6 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 11 28 29 28 29 29 10 30 31 30 31 31 33 34 35 34 35 35 116.1994 110.749 111.5445 110.5369 107.5745 110.4883 115.9018 105.2147 107.0309 118.6049 106.9791 108.2976 107.0465 110.4626 104.4832 115.6358 107.6918 107.7488 108.9494 110.5559 105.7758 117.7916 108.0324 107.1396 108.0219 108.5292 106.836 114.7753 109.8869 109.396 108.856 108.0377 105.4637 115.4059 108.6333 107.9547 109.8748 109.1834 105.2945 117.7904 108.1153 108.3862 108.7207 107.239 105.9886 115.0844 109.3301 109.7409 108.0708 108.7781 105.3816 118.4209 106.7547 109.4868 106.8394 109.5031 104.9405 117.7083 108.3491 108.3828 108.6542 107.1572 105.9924 109.4004 113.9622 110.5077 108.1574 107.1624 107.4004 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 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 12 12 12 32 32 32 2 2 2 32 32 32 1 1 1 4 4 4 13 13 13 1 1 1 3 3 3 13 13 13 2 2 2 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 8 28 28 28 29 29 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 2 2 2 2 2 2 12 12 12 12 12 12 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 11 11 11 11 11 11 11 11 3 4 13 3 4 13 33 34 35 33 34 35 5 14 15 5 14 15 5 14 15 6 16 17 6 16 17 6 16 17 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 11 28 29 11 28 29 11 28 29 10 30 31 10 30 31 10 30 31 9 30 31 9 30 31 9 30 66.934 -165.6234 -49.1156 -164.4523 -37.0097 79.4981 171.7595 50.557 -70.4827 43.5337 -77.6687 161.2916 55.3434 -65.6961 -177.806 -67.365 171.5955 59.4856 174.6335 53.5941 -58.5159 179.4856 57.4027 -56.2838 -56.2587 -178.3417 67.9719 60.734 -61.3489 -175.0354 68.6799 -53.9605 -168.7412 -170.3149 67.0447 -47.7361 -57.1351 -179.7754 65.4438 152.9351 29.8774 -85.4606 -85.655 151.2873 35.9493 30.1781 -92.8797 151.7824 53.7317 -70.1398 176.1641 176.3774 52.5059 -61.1902 -68.1379 167.9907 54.2946 -54.6181 -178.2693 67.2654 68.9907 -54.6605 -169.1257 -176.9597 59.3891 -55.0762 -150.9076 87.2788 -27.8419 -27.6902 -149.5039 95.3755 87.3178 -34.4958 -149.6164 -66.7363 172.8051 59.7176 56.6103 -63.8483 -176.9358 170.7943 50.3357 -62.7519 55.352 179.051 -66.3605 177.8438 -58.4572 56.1314 -68.2255 55.4736 170.0621 66.7496 -56.7959 -170.91 -172.8353 63.6192 -50.4949 -59.6964 176.7581 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX 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5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 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 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 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 H 1S|2S|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 1.15939 0.83089 0.83856 0.78543 0.93662 1.04889 1.05928 0.11991 0.21346 0.29313 1.17437 0.81408 0.73106 0.57382 0.85048 0.89429 0.84647 0.05481 0.11335 -0.01466 1.17426 0.81416 0.72272 0.64600 0.92005 0.86092 0.89443 0.17005 0.04963 0.21369 1.17424 0.81411 0.72326 0.63931 0.87491 0.90884 0.89832 0.06843 0.16893 0.19009 1.17427 0.81422 0.72463 0.61615 0.88325 0.88198 0.90500 0.11281 0.14917 0.11840 1.17424 0.81419 0.72328 0.61874 0.86268 0.92842 0.89019 0.05880 0.16407 0.17035 1.17424 0.81420 0.72442 0.61643 0.86246 0.92838 0.89087 0.04858 0.17246 0.16514 1.17428 0.81422 0.72582 0.61136 0.87800 0.89137 0.89836 0.11998 0.15593 0.13052 1.17425 0.81420 0.72474 0.61194 0.87629 0.90936 0.89495 0.05151 0.16580 0.17246 1.17426 0.81423 0.72438 0.61405 0.91567 0.86364 0.89221 0.15457 0.06376 0.17733 1.17428 0.81423 0.72600 0.61067 0.88635 0.87496 0.90663 0.16161 0.10270 0.14264 1.17422 0.81435 0.73431 0.68110 0.84163 0.93998 0.92615 0.13040 0.22420 0.21977 0.52514 0.30065 0.52065 0.25747 0.52086 0.27851 0.52047 0.28758 0.52216 0.24720 0.51718 0.26475 0.51976 0.30276 0.52575 0.26795 0.52071 0.27761 0.52525 0.26069 0.52049 0.27726 0.51941 0.28484 0.51987 0.29173 0.52058 0.27591 0.52645 0.27100 0.51903 0.28816 0.52163 0.27480 0.51959 0.28654 0.51970 0.29071 0.51483 0.23963 0.51812 0.25985 0.51987 0.28419 0.51896 0.24613 0.4073 -0.8535 0.6832 1.1667 -74.4295 -75.3600 -79.1436 -2.3645 0.8124 1.2733 1.8815 0.9511 -2.8326 -2.3645 0.8124 1.2733 15.7802 -3.4467 -0.2446 4.9583 -6.7429 -1.5969 -3.9753 -1.8054 -3.7327 4.1899 -2163.9988 -915.1045 -316.6242 -18.2059 -27.5703 -18.3194 3.1246 -5.9000 0.4764 -514.8392 -423.4194 -204.2099 10.5470 -6.6084 -6.1876 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.12439999999998 AuxInfo=1/0/N:12,11,9,10,7,8,5,6,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/rA:35NCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5;s6;s7;s8;s9s10;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.486603 0.000000 2.503083 1.558728 0.000000 2.454451 1.555081 2.639245 0.000000 3.100197 2.675528 1.552805 3.352102 0.000000 3.883021 2.628309 3.192433 1.550346 3.974394 0.000000 3.930885 3.397946 2.661905 3.353194 1.556064 3.707319 0.000000 5.033862 3.969671 4.404985 2.616852 4.772825 1.556311 3.985654 0.000000 4.947233 3.999662 3.202612 3.688187 2.628243 3.359618 1.553216 3.375107 0.000000 5.276564 4.428740 4.574860 3.197118 4.413246 2.663838 3.209459 1.554836 2.662485 0.000000 5.729164 4.795189 4.411596 3.970024 3.964867 3.376697 2.623466 2.671491 1.555940 1.554972 0.000000 1.474678 2.514044 3.094265 3.813990 3.747150 5.113502 4.933660 6.393280 5.993610 6.672762 6.975589 0.000000 2.155664 1.125158 2.148521 2.170069 3.568094 2.858461 4.384070 4.372153 4.759727 5.134430 5.535331 2.728459 0.000000 2.761874 2.161029 1.109298 3.547182 2.156769 4.142927 3.560382 5.453275 4.148486 5.682579 5.457227 2.779377 2.383394 0.000000 3.444169 2.176973 1.107209 2.873000 2.199823 2.843755 2.919864 4.042295 2.880641 4.364174 4.063527 4.069107 2.436976 1.752371 0.000000 2.645209 2.169137 3.561132 1.111781 4.339550 2.181532 4.374725 3.073955 4.757080 3.835845 4.865028 3.952827 2.475083 4.320746 3.853397 0.000000 2.633275 2.162862 2.928960 1.102148 3.097593 2.195048 2.753906 2.691866 3.336490 2.713265 3.503730 4.087900 3.072524 3.918996 3.313515 1.765522 0.000000 2.724998 2.875062 2.168639 3.658370 1.107669 4.619890 2.171351 5.418805 3.550710 5.001766 4.735735 3.228245 3.838455 2.509009 3.095422 4.474440 3.273464 0.000000 4.021690 3.570044 2.158909 4.363468 1.110539 4.793483 2.180126 5.577744 2.934176 5.175708 4.437675 4.389109 4.295585 2.366496 2.535207 5.375544 4.175704 1.781232 0.000000 4.115082 2.696529 2.708031 2.187255 3.525793 1.103158 3.381911 2.179175 2.794454 2.984965 3.161324 5.180854 2.882937 3.616268 2.041698 3.053514 2.756220 4.367984 4.148254 0.000000 4.336529 3.089249 3.847233 2.185309 4.878348 1.109048 4.778879 2.172784 4.387566 3.576280 4.365142 5.440223 2.918518 4.632638 3.429474 2.369817 3.062322 5.494029 5.658257 1.760500 0.000000 3.550322 3.192061 2.989079 2.800838 2.176127 3.391564 1.103253 3.534837 2.189696 2.716930 2.677760 4.763105 4.256416 3.972009 3.381478 3.683742 1.938343 2.435165 3.077233 3.410235 4.468803 0.000000 4.694639 4.384499 3.573229 4.383646 2.171607 4.781332 1.109228 4.894959 2.185204 3.871210 3.096433 5.584094 5.401569 4.318435 3.891195 5.351466 3.657735 2.484433 2.447840 4.458963 5.866419 1.758739 0.000000 5.956882 4.754474 5.017674 3.545848 5.448245 2.174688 4.656770 1.110250 3.710499 2.181347 2.902121 7.246116 5.003956 6.017056 4.433531 4.007191 3.744430 6.222945 6.114121 2.455147 2.476286 4.395685 5.536775 0.000000 5.300371 4.421667 5.152395 2.912096 5.562581 2.178528 4.796803 1.110626 4.383518 2.162067 3.570003 6.701167 4.771785 6.175937 4.918427 2.967202 2.973617 6.063561 6.460638 3.079526 2.452129 4.148634 5.668850 1.773538 0.000000 5.816362 4.902809 3.857930 4.758642 3.103097 4.381991 2.187118 4.359907 1.109240 3.576157 2.173037 6.724515 5.620621 4.637209 3.470862 5.842767 4.413809 4.035788 3.014989 3.682538 5.356610 3.051679 2.367755 4.527810 5.393487 0.000000 4.721355 3.532968 2.704898 3.349983 2.683089 2.781799 2.188099 3.150506 1.103419 2.976291 2.178028 5.693128 4.082724 3.612355 2.064101 4.430249 3.344114 3.729810 2.967000 1.951577 3.680003 2.766141 3.049478 3.356909 4.224253 1.759900 0.000000 6.262688 5.479907 5.684305 4.154113 5.466476 3.562411 4.165262 2.155091 3.562278 1.109920 2.156342 7.689871 6.158140 6.792294 5.454339 4.627128 3.642684 6.011273 6.201890 3.961293 4.321285 3.635942 4.665576 2.495614 2.381788 4.323363 3.955341 0.000000 4.656397 4.091943 4.384834 2.880866 4.074708 2.925558 2.893327 2.189583 2.924043 1.107909 2.189913 6.085368 4.947037 5.478988 4.449259 3.443574 2.080912 4.437527 4.963887 3.390120 3.893054 2.081504 3.486540 3.097061 2.506015 3.896462 3.378760 1.758821 0.000000 6.561230 5.469908 5.026422 4.644078 4.753468 3.713341 3.553756 2.902522 2.177628 2.180782 1.110504 7.770771 6.056403 6.023738 4.456282 5.513267 4.370130 5.635767 5.089999 3.365921 4.537302 3.737185 4.023388 2.691583 3.839282 2.474032 2.462731 2.494553 3.096850 0.000000 6.335490 5.585982 5.160194 4.779170 4.420626 4.384253 2.911727 3.569269 2.178126 2.161061 1.110579 7.578413 6.429598 6.180324 4.945754 5.631969 4.115617 5.055675 4.828271 4.235407 5.396628 2.934143 2.990543 3.839578 4.308032 2.459202 3.079750 2.382957 2.504364 1.773748 0.000000 1.028725 2.086108 3.392860 2.496149 3.966671 4.006812 4.545532 5.035342 5.519361 5.360883 6.068310 2.084978 2.589631 3.742151 4.225559 2.255736 2.656774 3.571403 4.957588 4.489662 4.345186 3.946013 5.307447 6.018358 5.081912 6.474174 5.330527 6.246644 4.666238 6.913587 6.655586 0.000000 2.115936 3.443187 4.104134 4.542109 4.531215 5.958008 5.623411 7.139814 6.817478 7.339708 7.728003 1.104668 3.711046 3.825434 5.120532 4.515340 4.674176 3.808737 5.184923 6.137252 6.286201 5.338199 6.156190 8.062478 7.337375 7.555861 6.626605 8.300904 6.631031 8.593555 8.240563 2.341220 0.000000 2.183094 2.788460 3.455111 4.129877 4.445893 5.260029 5.673340 6.671468 6.541528 7.178219 7.519629 1.118618 2.526363 2.982477 4.237994 4.155817 4.655823 4.124953 5.011241 5.304117 5.371082 5.549016 6.425407 7.432667 6.957833 7.278528 6.068236 8.203507 6.707256 8.210447 8.233832 2.619892 1.800487 0.000000 2.130257 2.875655 2.859811 4.303394 3.291193 5.479904 4.672988 6.746057 5.772161 6.880767 6.937958 1.105168 3.185687 2.293950 3.865394 4.680208 4.483056 2.738973 3.699604 5.340894 5.920527 4.729837 5.204403 7.545621 7.204549 6.349906 5.507526 7.937381 6.335209 7.721478 7.490896 2.979806 1.778253 1.792234 0.000000 1.3667114 0.5899409 0.4684953 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= 165 165 165 165 165 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 7021 NPrTT= 34251 LenC2= 6746 LenP2D= 22894. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 2.36D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 165 165 165 165 165 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -486.636513284917 -486.722836069689 -0.086322784772 -486.989590946411 -0.266754876722 -486.991341235572 -0.001750289161 -486.993360964360 -0.002019728788 -486.993460202564 -0.000099238204 -486.993466104663 -0.000005902099 -486.993439100050 0.000027004614 -486.993439493605 -0.000000393556 -486.993439486045 0.000000007560 -486.993439509764 -0.000000023718 -486.993439510061 -0.000000000297 -486.993439510122 -0.000000000062 -486.993439510127 -0.000000000005 -486.993439510 14 4.850110044589e+02 -2.717757338787e+03 9.519549455627e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502519. IVT= 103280 IEndB= 103280 NGot= 939524096 MDV= 843350226 LenX= 843350226 LenY= 843322229 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.60253537e-01 -3.35789672e-01 2.68785705e-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 7 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 -0.002722318 0.005190222 -0.003971517 -0.009655083 0.004100574 -0.005238389 -0.007056267 0.000474338 0.003729431 -0.000477116 0.001414535 0.002785509 0.004832520 0.001231496 -0.001396574 -0.000062524 -0.005769382 0.001547550 0.001534031 0.003466879 -0.000498017 -0.001137717 -0.001820169 -0.001438413 -0.003771756 0.003705464 -0.000485525 -0.004442886 -0.001089718 0.001023369 -0.001965229 0.000735478 -0.000917745 0.017846629 0.002702289 -0.015058418 0.003805023 -0.006071750 0.015498428 0.007337317 -0.000573526 -0.000075900 -0.007977083 -0.003678406 0.004979379 0.005656324 -0.006314541 -0.002386001 -0.002975132 0.007635071 -0.005115611 0.005370022 -0.000641512 -0.005653626 0.001002371 0.006156961 0.006178486 0.002267411 0.010155512 0.004482988 -0.000159576 -0.006645525 0.004295608 -0.001332398 -0.009496815 -0.004424529 -0.000221522 0.006626020 -0.003998066 -0.005785372 -0.001019346 0.005931802 -0.001420077 -0.006744208 -0.004856943 -0.003351974 0.006421773 0.002827776 0.006811421 -0.006530314 0.006444509 -0.006427440 -0.002198622 -0.003164114 0.007233058 0.001388162 -0.005617130 -0.006204590 -0.001179617 0.005837360 -0.004247428 0.003980839 -0.005965582 -0.001221209 -0.007402296 -0.008121327 0.006211854 -0.000438546 -0.004725696 0.004791632 -0.002816597 0.014363357 -0.002084917 0.005045279 0.003183571 0.017846629 0.005477520 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -487.004345097227 -487.004371732204 -0.000026634976 -487.004371566211 0.000000165993 -487.004371934150 -0.000000367939 -487.004371937599 -0.000000003449 -487.004371938614 -0.000000001015 -487.004371938656 -0.000000000042 -487.004371938661 -0.000000000005 -487.004371939 8 4.842177978356e+02 -2.695950068998e+03 9.415551335527e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502519. IVT= 103280 IEndB= 103280 NGot= 939524096 MDV= 843350226 LenX= 843350226 LenY= 843322229 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= 13861 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 O O O O O O O O O O O O O O O O O O O O O O O O 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 -13.969503 -9.916351 -9.903665 -9.884142 -9.882334 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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 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 H 1S|2S|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 1.15935 0.83102 0.82918 0.78315 0.92457 1.09984 1.01729 0.12447 0.30512 0.26776 1.17443 0.81412 0.73079 0.57374 0.83631 0.88502 0.83886 0.05050 0.10037 -0.00527 1.17431 0.81417 0.72316 0.64471 0.90921 0.85634 0.88606 0.17080 0.05133 0.19778 1.17429 0.81415 0.72165 0.65473 0.86802 0.90262 0.88888 0.07543 0.16873 0.18382 1.17431 0.81425 0.72334 0.63078 0.87401 0.87602 0.89716 0.11638 0.14209 0.12265 1.17429 0.81421 0.72202 0.63583 0.85105 0.92227 0.88069 0.06374 0.16180 0.16513 1.17430 0.81423 0.72320 0.63129 0.85145 0.92041 0.88057 0.05561 0.17446 0.16385 1.17433 0.81425 0.72416 0.62959 0.86842 0.88280 0.88991 0.12316 0.15389 0.12801 1.17430 0.81423 0.72320 0.62888 0.86556 0.90145 0.88516 0.05467 0.16368 0.16655 1.17431 0.81425 0.72273 0.63148 0.90958 0.85498 0.88239 0.14901 0.06878 0.17510 1.17434 0.81425 0.72437 0.62916 0.87701 0.86463 0.89939 0.16471 0.10013 0.14228 1.17428 0.81443 0.73270 0.68769 0.81612 0.93302 0.92720 0.11344 0.22694 0.22271 0.51456 0.32014 0.51594 0.28296 0.51548 0.29538 0.51517 0.29827 0.51716 0.26372 0.51105 0.27067 0.51449 0.31206 0.51915 0.28595 0.51554 0.28705 0.51969 0.28210 0.51561 0.28614 0.51386 0.29454 0.51445 0.30024 0.51560 0.28641 0.52036 0.28627 0.51443 0.29681 0.51597 0.29149 0.51387 0.29676 0.51434 0.29890 0.50721 0.23677 0.51308 0.27015 0.51055 0.29798 0.51466 0.25721 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 N 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 -0.341750 0.001121 -0.427869 -0.452321 -0.370991 -0.391025 -0.389381 -0.388526 -0.377680 -0.382624 -0.390258 -0.648527 0.165303 0.201103 0.189142 0.186561 0.219126 0.218278 0.173451 0.194905 0.197410 0.198215 0.198243 0.191607 0.185314 0.197991 0.193367 0.188760 0.192539 0.189368 0.186762 0.256023 0.216771 0.191468 0.228126 0.00000 1.39074197e-01 -3.52035174e-01 1.26048410e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3535 -0.8948 0.3204 1.0140 -74.7674 -76.4280 -78.5611 -1.9533 -0.0502 1.5078 1.8181 0.1575 -1.9756 -1.9533 -0.0502 1.5078 15.2862 -3.4512 -4.8022 2.8504 -5.3862 -4.6172 -0.8374 -3.1297 -4.0838 4.7660 -2241.9502 -936.4275 -329.5412 -6.9963 -32.5282 -11.1563 4.1114 -12.7482 2.9133 -537.7868 -430.5311 -208.9757 12.2807 -5.7098 -6.9644 0 -487.0043719 3.892E-9 4.631E-5 1.3517219,0.1171107,-1.4688326,-1.4522492,-0.0373213,1.1209762 C01 [X(C11H23N1)] 0.1390742 -0.3520352 0.1260484 @ 0.000120482 0.000019111 0.000087456 -0.000094948 0.000089756 0.000025376 -0.000021980 -0.000099683 -0.000057432 0.000100201 0.000067878 -0.000029300 -0.000055273 -0.000115088 -0.000024190 -0.000041560 -0.000026346 -0.000009282 0.000026151 0.000031945 0.000032915 0.000052989 0.000046002 0.000044074 0.000026271 0.000022115 -0.000038453 0.000029249 0.000012477 -0.000058510 0.000048292 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AuxInfo=1/0/N:12,11,9,10,7,8,5,6,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/rA:35NCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5;s6;s7;s8;s9s10;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000096878 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C11H23N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 146.12439999999998 0 1 AuxInfo=1/0/N:12,11,9,10,7,8,5,6,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/rA:35NCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5;s6;s7;s8;s9s10;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19112.inp" -scrdir="/scratch/" chk=000096878-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000096878 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 14 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 14.0030740 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000204 0.000047 0.015769 0.003490 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.155879e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 783.1727683727 166 380 166 48 48 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 35 35 35 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 0 146.12439999999998 AuxInfo=1/0/N:12,11,9,10,7,8,5,6,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/rA:35NCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5;s6;s7;s8;s9s10;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.486603 0.000000 2.503082 1.558728 0.000000 2.454451 1.555081 2.639245 0.000000 3.100197 2.675528 1.552804 3.352102 0.000000 3.883021 2.628309 3.192434 1.550347 3.974394 0.000000 3.930885 3.397946 2.661904 3.353194 1.556064 3.707319 0.000000 5.033862 3.969670 4.404985 2.616852 4.772825 1.556310 3.985654 0.000000 4.947233 3.999662 3.202612 3.688187 2.628242 3.359618 1.553216 3.375107 0.000000 5.276564 4.428740 4.574860 3.197118 4.413245 2.663838 3.209459 1.554837 2.662485 0.000000 5.729164 4.795189 4.411596 3.970024 3.964867 3.376697 2.623466 2.671491 1.555941 1.554971 0.000000 1.474678 2.514044 3.094265 3.813990 3.747150 5.113502 4.933660 6.393280 5.993610 6.672762 6.975589 0.000000 2.155664 1.125158 2.148522 2.170069 3.568094 2.858462 4.384070 4.372153 4.759727 5.134430 5.535332 2.728459 0.000000 2.761873 2.161029 1.109298 3.547182 2.156769 4.142927 3.560382 5.453275 4.148485 5.682579 5.457227 2.779377 2.383394 0.000000 3.444169 2.176973 1.107210 2.873001 2.199823 2.843756 2.919864 4.042295 2.880641 4.364175 4.063528 4.069107 2.436976 1.752370 0.000000 2.645209 2.169137 3.561131 1.111781 4.339550 2.181532 4.374724 3.073955 4.757080 3.835846 4.865028 3.952827 2.475083 4.320746 3.853397 0.000000 2.633276 2.162862 2.928960 1.102148 3.097593 2.195048 2.753906 2.691865 3.336490 2.713265 3.503730 4.087901 3.072524 3.918996 3.313516 1.765522 0.000000 2.724997 2.875063 2.168640 3.658370 1.107670 4.619891 2.171351 5.418805 3.550710 5.001766 4.735736 3.228245 3.838455 2.509009 3.095422 4.474440 3.273464 0.000000 4.021690 3.570044 2.158909 4.363468 1.110538 4.793483 2.180126 5.577744 2.934175 5.175707 4.437675 4.389110 4.295585 2.366497 2.535207 5.375543 4.175704 1.781232 0.000000 4.115082 2.696528 2.708031 2.187255 3.525792 1.103158 3.381911 2.179176 2.794454 2.984965 3.161324 5.180854 2.882937 3.616267 2.041698 3.053514 2.756220 4.367984 4.148254 0.000000 4.336529 3.089248 3.847232 2.185309 4.878348 1.109048 4.778879 2.172784 4.387566 3.576280 4.365142 5.440223 2.918518 4.632637 3.429474 2.369817 3.062322 5.494029 5.658257 1.760500 0.000000 3.550322 3.192060 2.989079 2.800837 2.176126 3.391564 1.103253 3.534837 2.189696 2.716930 2.677760 4.763105 4.256416 3.972009 3.381479 3.683742 1.938343 2.435165 3.077232 3.410235 4.468803 0.000000 4.694639 4.384499 3.573229 4.383646 2.171607 4.781332 1.109228 4.894959 2.185203 3.871209 3.096433 5.584094 5.401569 4.318435 3.891195 5.351466 3.657735 2.484433 2.447839 4.458963 5.866418 1.758739 0.000000 5.956882 4.754474 5.017674 3.545848 5.448245 2.174688 4.656770 1.110251 3.710499 2.181348 2.902121 7.246117 5.003957 6.017055 4.433531 4.007192 3.744430 6.222946 6.114120 2.455148 2.476286 4.395686 5.536775 0.000000 5.300372 4.421667 5.152395 2.912096 5.562581 2.178528 4.796803 1.110626 4.383518 2.162067 3.570004 6.701167 4.771785 6.175937 4.918428 2.967202 2.973617 6.063561 6.460638 3.079527 2.452129 4.148635 5.668850 1.773539 0.000000 5.816362 4.902808 3.857930 4.758642 3.103096 4.381990 2.187118 4.359907 1.109240 3.576156 2.173037 6.724515 5.620620 4.637209 3.470862 5.842767 4.413808 4.035788 3.014989 3.682537 5.356609 3.051678 2.367754 4.527810 5.393487 0.000000 4.721355 3.532968 2.704899 3.349983 2.683089 2.781799 2.188099 3.150506 1.103419 2.976291 2.178029 5.693129 4.082724 3.612355 2.064102 4.430249 3.344114 3.729811 2.966999 1.951577 3.680003 2.766141 3.049478 3.356909 4.224254 1.759899 0.000000 6.262688 5.479907 5.684304 4.154113 5.466475 3.562410 4.165262 2.155091 3.562278 1.109920 2.156341 7.689870 6.158139 6.792293 5.454339 4.627128 3.642684 6.011272 6.201890 3.961293 4.321284 3.635942 4.665575 2.495614 2.381788 4.323362 3.955341 0.000000 4.656397 4.091943 4.384833 2.880866 4.074707 2.925558 2.893326 2.189584 2.924042 1.107909 2.189912 6.085367 4.947037 5.478988 4.449260 3.443574 2.080912 4.437527 4.963887 3.390120 3.893054 2.081504 3.486539 3.097061 2.506016 3.896461 3.378760 1.758821 0.000000 6.561230 5.469909 5.026422 4.644078 4.753468 3.713341 3.553756 2.902522 2.177629 2.180782 1.110505 7.770771 6.056403 6.023738 4.456283 5.513268 4.370130 5.635768 5.089999 3.365921 4.537302 3.737185 4.023388 2.691583 3.839283 2.474032 2.462731 2.494553 3.096850 0.000000 6.335489 5.585982 5.160194 4.779170 4.420626 4.384253 2.911727 3.569270 2.178126 2.161061 1.110579 7.578412 6.429598 6.180324 4.945754 5.631969 4.115617 5.055675 4.828270 4.235407 5.396628 2.934143 2.990542 3.839578 4.308033 2.459202 3.079750 2.382957 2.504364 1.773749 0.000000 1.028725 2.086109 3.392860 2.496149 3.966671 4.006812 4.545532 5.035343 5.519361 5.360883 6.068311 2.084978 2.589632 3.742151 4.225560 2.255736 2.656775 3.571404 4.957589 4.489663 4.345186 3.946013 5.307448 6.018359 5.081913 6.474174 5.330528 6.246644 4.666239 6.913588 6.655586 0.000000 2.115936 3.443186 4.104133 4.542109 4.531214 5.958008 5.623411 7.139814 6.817477 7.339708 7.728003 1.104667 3.711045 3.825434 5.120532 4.515340 4.674176 3.808737 5.184922 6.137251 6.286201 5.338198 6.156190 8.062478 7.337375 7.555860 6.626605 8.300903 6.631030 8.593555 8.240562 2.341220 0.000000 2.183093 2.788460 3.455111 4.129877 4.445893 5.260029 5.673340 6.671468 6.541528 7.178218 7.519629 1.118618 2.526363 2.982477 4.237994 4.155817 4.655823 4.124953 5.011241 5.304117 5.371082 5.549016 6.425407 7.432667 6.957833 7.278527 6.068236 8.203507 6.707255 8.210448 8.233831 2.619891 1.800487 0.000000 2.130257 2.875655 2.859811 4.303394 3.291193 5.479904 4.672988 6.746057 5.772161 6.880768 6.937958 1.105168 3.185687 2.293950 3.865394 4.680208 4.483056 2.738973 3.699605 5.340894 5.920527 4.729837 5.204403 7.545622 7.204550 6.349906 5.507526 7.937380 6.335209 7.721479 7.490896 2.979806 1.778253 1.792234 0.000000 C11H23N 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 0 146.12439999999998 AuxInfo=1/0/N:12,11,9,10,7,8,5,6,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/rA:35NCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5;s6;s7;s8;s9s10;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3667114 0.5899409 0.4684953 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= 7021 NPrTT= 34251 LenC2= 6746 LenP2D= 22894. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 2.36D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 165 165 165 165 165 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -486.676577921029 -486.757299956879 -0.080722035850 -487.000542936198 -0.243242979319 -487.001858098331 -0.001315162133 -487.004061617587 -0.002203519256 -487.004162377712 -0.000100760125 -487.004167750065 -0.000005372353 -487.004366677055 -0.000198926990 -487.004367099539 -0.000000422484 -487.004367092329 0.000000007210 -487.004367115965 -0.000000023637 -487.004367116300 -0.000000000335 -487.004367116320 -0.000000000020 -487.004367116329 -0.000000000008 -487.004367116 14 4.842178151505e+02 -2.695950092717e+03 9.415551420778e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502803. IVT= 103564 IEndB= 103564 NGot= 939524096 MDV= 843349942 LenX= 843349942 LenY= 843321945 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= 13861 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98409289. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 5.66D-15 1.00D-09 XBig12= 1.08D+02 1.72D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 5.66D-15 1.00D-09 XBig12= 4.55D+00 2.64D-01. 105 vectors produced by pass 2 Test12= 5.66D-15 1.00D-09 XBig12= 1.25D-02 9.79D-03. 105 vectors produced by pass 3 Test12= 5.66D-15 1.00D-09 XBig12= 3.33D-06 1.54D-04. 38 vectors produced by pass 4 Test12= 5.66D-15 1.00D-09 XBig12= 8.14D-11 7.09D-07. 3 vectors produced by pass 5 Test12= 5.66D-15 1.00D-09 XBig12= 2.33D-15 4.20D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 461 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 142.791 1.298 122.279 0.251 0.337 104.662 196.739 1.160 190.675 -1.501 1.514 186.819 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1915.400S 2017-06-28T22:10:28.000+02:00 -13.96950 -9.91635 -9.90367 -9.88414 -9.88233 -9.88153 -9.88145 -9.88073 -9.87830 -9.87616 -9.87474 -9.87369 -0.81040 -0.72523 -0.69604 -0.69115 -0.63612 -0.63072 -0.59079 -0.56599 -0.54216 -0.50339 -0.49152 -0.46352 -0.43389 -0.42335 -0.39248 -0.38768 -0.38600 -0.37617 -0.36859 -0.36073 -0.34754 -0.33688 -0.33010 -0.32124 -0.31727 -0.31098 -0.29723 -0.28384 -0.28017 -0.27353 -0.26508 -0.25513 -0.25338 -0.24907 -0.24286 -0.15767 0.07050 0.07930 0.09078 0.09949 0.10245 0.10900 0.11368 0.11911 0.13122 0.13432 0.14160 0.14486 0.15517 0.15609 0.16003 0.16566 0.17651 0.17851 0.18005 0.18303 0.19961 0.20384 0.20808 0.21511 0.21736 0.22374 0.22682 0.23222 0.23455 0.24280 0.25321 0.25700 0.26146 0.27263 0.28019 0.28772 0.29738 0.31475 0.32549 0.32944 0.34129 0.34774 0.35334 0.36422 0.36874 0.37047 0.38848 0.39071 0.40269 0.41907 0.42897 0.44122 0.44467 0.45954 0.47514 0.48345 0.49196 0.50696 0.52548 0.53431 0.54955 0.55563 0.57457 0.58937 0.60650 0.63609 0.65618 0.69044 0.71122 0.75678 0.83815 0.86094 0.88080 0.89536 0.93171 0.94721 0.95654 0.97447 0.99398 1.00837 1.02333 1.04830 1.05701 1.07042 1.07937 1.08267 1.08673 1.11089 1.12561 1.13702 1.14557 1.16011 1.18650 1.20658 1.21970 1.23986 1.26154 1.28448 1.29099 1.31508 1.35687 1.40237 1.42141 1.43907 1.54004 1.60251 22.48630 22.53548 22.55351 22.57866 22.63389 22.65118 22.67299 22.68279 22.69111 22.70539 22.72243 31.52994 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 N 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 -0.341749 0.001108 -0.427858 -0.452316 -0.371004 -0.391008 -0.389368 -0.388533 -0.377678 -0.382611 -0.390270 -0.648523 0.165305 0.201101 0.189142 0.186558 0.219122 0.218280 0.173451 0.194900 0.197406 0.198211 0.198241 0.191607 0.185313 0.197990 0.193365 0.188758 0.192538 0.189369 0.186765 0.256023 0.216771 0.191468 0.228125 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N C C C C C C C C C C C -0.085726 0.166413 -0.037614 -0.046636 0.020728 0.001298 0.007084 -0.011613 0.013677 -0.001315 -0.014137 -0.012159 0.00000 1.40676361e-01 -3.51270198e-01 1.26417666e-01 1.42791398e+02 1.29839167e+00 1.22279351e+02 2.51192095e-01 3.36514615e-01 1.04662168e+02 -34.3213 -13.6831 0.0006 0.0006 0.0007 7.8729 57.6965 92.5269 137.8968 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 57.5580 92.4375 137.8873 151.8719 163.7417 194.9605 208.6098 217.7652 249.4436 264.7529 311.2028 320.1717 335.6816 355.7414 393.9601 441.6874 475.8227 505.1864 581.3588 657.7723 675.5953 727.0530 731.8039 777.8415 784.2381 798.3889 857.7534 875.3502 911.4061 937.7176 953.0653 990.8716 1008.0638 1018.4800 1032.4020 1083.0200 1092.5383 1097.8401 1104.7928 1110.7298 1120.2786 1128.8255 1144.0608 1159.2285 1187.9397 1202.1971 1206.9719 1226.0442 1255.2909 1274.1534 1280.1762 1285.5782 1297.9965 1303.5545 1321.1162 1333.1449 1347.7276 1348.5384 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