Gaussian 09 GINC-KIMIK2068 CBGUSER 000029746 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 160.12779999999998 0 1 AuxInfo=1/0/N:13,12,10,11,9,8,6,5,7,4,2,3,1/rA:35OCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s2;s2;s3;s4;s5s8;s6;s7s10;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9449.inp" -scrdir="/scratch/" chk=000029746.chk nprocshared=4 mem=3GB #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 000029746 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 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 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 R36 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 3 35 3 5 6 12 4 7 8 13 14 9 15 16 10 17 18 11 19 20 9 21 22 23 24 11 25 26 27 28 29 30 31 32 33 34 1.4407 0.9718 1.565 1.5577 1.5552 1.5523 1.561 1.5471 1.5479 1.536 1.099 1.532 1.0979 1.0977 1.5286 1.0981 1.0975 1.5307 1.0958 1.0962 1.5217 1.0971 1.097 1.0967 1.0971 1.5235 1.0963 1.0957 1.0962 1.0971 1.0925 1.0968 1.0932 1.0959 1.0935 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 3 3 3 3 5 5 6 1 1 1 2 2 4 3 3 3 8 8 13 2 2 2 9 9 15 2 2 2 10 10 17 3 3 3 11 11 19 4 4 4 9 9 21 5 5 5 8 8 23 6 6 6 11 11 25 7 7 7 10 10 27 2 2 2 29 29 30 4 4 4 32 32 33 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 35 5 6 12 6 12 12 2 4 7 4 7 7 8 13 14 13 14 14 9 15 16 15 16 16 10 17 18 17 18 18 11 19 20 19 20 20 9 21 22 21 22 22 8 23 24 23 24 24 11 25 26 25 26 26 10 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 108.5201 110.1119 109.6461 112.3991 108.4405 108.2395 107.8973 107.1734 108.8238 106.7415 111.0116 111.1974 111.6683 113.0813 113.5285 108.0376 109.3186 106.4146 105.9566 114.8372 109.7235 110.6985 108.8466 107.2154 105.0336 113.1932 109.9113 110.2051 108.1436 109.1085 106.0071 112.4472 110.6567 110.4461 109.4759 107.0717 106.5105 114.0962 110.9842 108.8998 109.0709 108.389 104.9708 113.796 109.1562 109.3492 109.7212 108.9023 105.5914 111.9956 109.3014 110.1704 109.3358 109.6435 106.2236 112.6418 109.4426 109.4447 109.5177 109.1731 106.4286 112.5686 110.6242 112.6741 106.6334 107.0043 106.9773 110.3523 111.6837 111.66 107.0483 107.4822 108.4114 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 35 35 35 5 5 5 6 6 6 12 12 12 3 3 3 6 6 6 12 12 12 3 3 3 5 5 5 12 12 12 3 3 3 5 5 5 6 6 6 1 1 1 2 2 2 7 7 7 1 1 1 2 2 2 4 4 4 3 3 3 13 13 13 14 14 14 3 3 3 8 8 8 14 14 14 2 2 2 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 6 6 6 25 25 25 26 26 26 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 2 4 7 1 4 7 1 4 7 1 4 7 9 15 16 9 15 16 9 15 16 10 17 18 10 17 18 10 17 18 29 30 31 29 30 31 29 30 31 8 13 14 8 13 14 8 13 14 11 19 20 11 19 20 11 19 20 9 21 22 9 21 22 9 21 22 32 33 34 32 33 34 32 33 34 8 23 24 8 23 24 8 23 24 11 25 26 11 25 26 11 25 26 10 27 28 10 27 28 10 27 28 5 23 24 5 23 24 5 23 24 7 27 28 7 27 28 7 27 28 -168.1644 71.7134 -48.9441 -56.9993 61.717 -173.3095 62.2366 -179.0471 -54.0736 -177.7589 -59.0426 65.9309 -25.8978 -148.86 95.6708 -145.8662 91.1716 -24.2976 97.3282 -25.6341 -141.1033 54.4503 -66.5815 176.9421 174.7091 53.6773 -62.7991 -68.2653 170.7029 54.2265 66.348 -174.4669 -54.7739 -55.4829 63.7022 -176.6047 -172.6387 -53.4536 66.2394 78.5567 -46.7367 -163.9383 -39.1602 -164.4537 78.3448 -163.8681 70.8384 -46.3631 -62.2307 174.9983 57.3081 54.3443 -68.4267 173.8831 178.9485 56.1775 -61.5127 -17.4482 -141.1514 103.7765 110.0853 -13.6178 -128.6899 -135.9005 100.3963 -14.6758 -173.6248 -54.6774 66.8982 59.0935 178.0409 -60.3835 -55.2169 63.7305 -174.6939 -30.3931 -153.322 91.6191 93.0381 -29.8908 -144.9497 -153.8395 83.2316 -31.8273 -53.6784 -174.9993 68.6402 68.3472 -52.9737 -169.3342 -176.7782 61.9009 -54.4595 -53.0755 -175.1571 68.5677 70.3571 -51.7245 -167.9997 -174.5595 63.3589 -52.9162 54.0726 176.6918 -68.1863 178.8014 -58.5793 56.5425 -67.4349 55.1844 170.3063 52.0829 174.1221 -69.7143 173.3839 -64.5769 51.5868 -70.5357 51.5035 167.6672 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 7503 NPrTT= 36924 LenC2= 7306 LenP2D= 25355. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.10D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00160 0.00255 0.00307 0.00368 0.00484 0.00512 0.00732 0.01020 0.01658 0.01856 0.02462 0.02641 0.03491 0.03670 0.03902 0.04100 0.04196 0.04334 0.04715 0.04771 0.04823 0.04851 0.04885 0.04994 0.05113 0.05133 0.05227 0.05523 0.05575 0.05667 0.05719 0.05740 0.06363 0.06521 0.07000 0.07824 0.08069 0.08142 0.08236 0.08306 0.08308 0.08457 0.08622 0.08725 0.09101 0.09878 0.11066 0.12071 0.12085 0.13652 0.13965 0.15201 0.15440 0.15937 0.15997 0.16023 0.16077 0.16098 0.16238 0.16756 0.17360 0.19947 0.20209 0.22947 0.25483 0.25792 0.26695 0.26879 0.27421 0.27923 0.28749 0.28906 0.29096 0.29164 0.29523 0.30626 0.33564 0.33832 0.33927 0.33936 0.33951 0.33988 0.33999 0.34026 0.34051 0.34063 0.34082 0.34091 0.34105 0.34138 0.34185 0.34225 0.34234 0.34432 0.34474 0.34697 0.34992 0.35800 0.52986 RFO step: Lambda=-1.67507442D-07. 1 2 0.00059660 0.00000052 0.00000049 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 2.82809 1.87228 2.96531 2.96744 2.94932 2.94522 2.97426 2.93926 2.95499 2.92952 2.09667 2.93471 2.09542 2.08949 2.92269 2.09034 2.09577 2.92343 2.09307 2.09706 2.91912 2.09343 2.09308 2.09313 2.08744 2.92328 2.09294 2.09512 2.09309 2.09265 2.08485 2.09056 2.08616 2.08815 2.09224 2.09070 1.88239 1.91738 1.90150 1.93346 1.90595 1.90490 1.90037 1.81610 1.91885 1.88215 1.95505 1.94584 1.94044 1.96892 1.95320 1.85350 1.92012 1.89200 1.87131 2.00013 1.88489 1.90295 1.91586 1.89433 1.86073 1.98270 1.88503 1.89712 1.89576 1.92574 1.87407 1.96328 1.90891 1.90826 1.91511 1.91452 1.85033 1.95829 1.90391 1.92861 1.91477 1.90535 1.84976 1.95551 1.91752 1.89863 1.91891 1.89678 1.87447 1.93163 1.91340 1.92750 1.91843 1.91543 1.85602 1.94518 1.91471 1.90225 1.92994 1.89877 1.87123 1.96337 1.90229 1.97081 1.87070 1.87936 1.87261 1.92019 1.97114 1.93634 1.86721 1.87073 1.89426 -3.04087 1.14570 -0.97254 -1.00780 1.06421 -3.03191 1.07939 -3.13180 -0.94473 -3.11372 -1.04172 1.14536 -0.44733 -2.58842 1.67945 -2.53180 1.61030 -0.40502 1.67575 -0.46534 -2.48066 0.97008 -1.13398 3.12114 3.06435 0.96029 -1.06778 -1.14039 3.03874 1.01066 1.13186 -3.07910 -0.99983 -0.98146 1.09077 -3.11315 -3.06057 -0.98834 1.09092 1.40174 -0.77479 -2.81132 -0.60843 -2.78496 1.46169 -2.79846 1.30819 -0.72835 -1.01989 3.13059 1.11162 0.96338 -1.16933 3.09488 -3.12464 1.02583 -0.99314 -0.42589 -2.55132 1.70496 1.76860 -0.35683 -2.38374 -2.47341 1.68434 -0.34257 -2.95200 -0.86710 1.26411 1.12779 -3.07049 -0.93928 -0.92625 1.15865 -2.99332 -0.57293 -2.71133 1.52451 1.55133 -0.58707 -2.63442 -2.70441 1.44038 -0.60697 -0.97472 -3.09375 1.14995 1.12329 -0.99575 -3.03524 -3.11002 1.05413 -0.98536 -0.95123 -3.09464 1.14460 1.17797 -0.96544 -3.00938 -3.07918 1.06059 -0.98335 1.04591 -3.09967 -1.05261 -3.11806 -0.98045 1.06661 -1.09812 1.03949 3.08655 0.93748 3.07215 -1.16040 3.05355 -1.09497 0.95567 -1.19426 0.94040 2.99104 -0.00013 0.00007 0.00006 0.00003 0.00001 0.00000 0.00010 0.00004 0.00004 0.00002 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00004 0.00003 0.00000 0.00001 -0.00002 0.00002 0.00002 0.00000 0.00002 0.00002 0.00001 0.00002 0.00001 0.00003 -0.00001 0.00004 0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00004 -0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 -0.00001 0.00000 -0.00003 -0.00003 0.00000 0.00001 -0.00003 0.00000 0.00001 -0.00003 0.00000 0.00001 -0.00001 -0.00001 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-0.00029 -0.00024 -0.00030 -0.00046 -0.00042 -0.00047 -0.00045 -0.00041 -0.00046 0.00102 0.00069 0.00077 0.00076 0.00043 0.00051 0.00110 0.00077 0.00085 0.00024 0.00013 0.00007 0.00020 0.00008 0.00003 -0.00010 -0.00022 -0.00028 -0.00051 -0.00050 -0.00044 -0.00015 -0.00014 -0.00008 -0.00016 -0.00015 -0.00010 -0.00033 -0.00017 -0.00001 -0.00067 -0.00052 -0.00035 -0.00059 -0.00043 -0.00026 0.00072 0.00079 0.00066 0.00047 0.00055 0.00041 0.00057 0.00065 0.00051 0.00013 0.00021 0.00022 -0.00003 0.00005 0.00005 0.00009 0.00017 0.00018 0.00005 -0.00011 -0.00002 0.00013 -0.00003 0.00006 0.00021 0.00006 0.00015 -0.00015 -0.00017 0.00000 -0.00016 -0.00019 -0.00002 -0.00019 -0.00022 -0.00005 -0.00029 -0.00022 -0.00020 -0.00037 -0.00031 -0.00029 -0.00039 -0.00033 -0.00031 -0.00044 0.00013 0.00026 0.00007 0.00005 0.00000 0.00026 0.00024 0.00016 0.00008 -0.00004 -0.00001 0.00006 0.00002 0.00003 0.00002 0.00008 0.00000 0.00000 0.00004 0.00006 0.00010 0.00003 0.00004 -0.00003 0.00002 0.00009 0.00001 0.00009 0.00003 0.00005 0.00006 0.00001 0.00008 -0.00002 0.00015 0.00024 0.00014 -0.00015 -0.00017 -0.00001 0.00011 0.00008 -0.00001 0.00057 -0.00012 -0.00015 -0.00027 0.00000 0.00007 0.00024 -0.00033 0.00003 -0.00001 -0.00003 0.00007 -0.00016 -0.00007 -0.00008 0.00009 0.00015 0.00013 -0.00025 -0.00005 -0.00005 0.00007 0.00015 -0.00004 -0.00002 -0.00017 0.00018 -0.00011 0.00016 0.00008 -0.00015 0.00001 -0.00003 0.00003 0.00007 -0.00005 0.00002 -0.00008 -0.00012 -0.00001 0.00027 -0.00003 -0.00009 0.00006 -0.00010 0.00015 0.00001 0.00021 -0.00015 -0.00015 0.00003 -0.00002 0.00008 0.00006 0.00001 -0.00020 0.00005 0.00006 0.00004 -0.00002 0.00009 0.00004 0.00012 -0.00041 0.00015 -0.00275 -0.00285 -0.00312 -0.00074 -0.00014 -0.00046 -0.00076 -0.00016 -0.00048 -0.00085 -0.00026 -0.00058 -0.00046 -0.00029 -0.00035 -0.00035 -0.00018 -0.00024 -0.00051 -0.00034 -0.00040 0.00032 0.00048 0.00046 0.00039 0.00055 0.00053 0.00057 0.00072 0.00071 -0.00067 -0.00057 -0.00064 -0.00081 -0.00070 -0.00078 -0.00091 -0.00080 -0.00088 0.00087 0.00059 0.00069 0.00062 0.00034 0.00044 0.00109 0.00081 0.00091 0.00054 0.00035 0.00026 0.00033 0.00013 0.00004 -0.00008 -0.00028 -0.00036 -0.00050 -0.00041 -0.00041 -0.00011 -0.00002 -0.00002 -0.00014 -0.00004 -0.00004 0.00016 0.00036 0.00065 -0.00014 0.00006 0.00036 -0.00013 0.00007 0.00036 0.00047 0.00064 0.00036 0.00025 0.00043 0.00014 0.00044 0.00062 0.00034 0.00024 0.00045 0.00046 -0.00003 0.00018 0.00019 0.00016 0.00038 0.00038 0.00005 -0.00002 0.00006 0.00014 0.00006 0.00014 0.00037 0.00030 0.00038 0.00001 -0.00008 0.00016 -0.00015 -0.00024 0.00000 -0.00007 -0.00016 0.00008 -0.00044 -0.00047 -0.00037 -0.00064 -0.00067 -0.00058 -0.00060 -0.00063 -0.00053 2.82765 1.87241 2.96557 2.96751 2.94937 2.94523 2.97452 2.93950 2.95515 2.92960 2.09662 2.93470 2.09547 2.08951 2.92272 2.09035 2.09585 2.92343 2.09307 2.09710 2.91917 2.09352 2.09310 2.09317 2.08741 2.92330 2.09303 2.09513 2.09317 2.09268 2.08490 2.09063 2.08617 2.08822 2.09222 2.09085 1.88263 1.91752 1.90135 1.93329 1.90595 1.90500 1.90046 1.81609 1.91942 1.88203 1.95490 1.94557 1.94044 1.96899 1.95343 1.85317 1.92015 1.89200 1.87129 2.00019 1.88473 1.90289 1.91579 1.89442 1.86088 1.98283 1.88478 1.89707 1.89571 1.92581 1.87422 1.96324 1.90889 1.90809 1.91529 1.91441 1.85049 1.95837 1.90376 1.92862 1.91473 1.90538 1.84984 1.95546 1.91754 1.89855 1.91879 1.89676 1.87473 1.93160 1.91331 1.92756 1.91833 1.91558 1.85604 1.94539 1.91455 1.90210 1.92997 1.89875 1.87131 1.96343 1.90229 1.97061 1.87075 1.87942 1.87265 1.92017 1.97123 1.93638 1.86733 1.87032 1.89441 -3.04361 1.14285 -0.97566 -1.00853 1.06406 -3.03237 1.07863 -3.13196 -0.94521 -3.11457 -1.04198 1.14477 -0.44779 -2.58870 1.67910 -2.53215 1.61012 -0.40526 1.67524 -0.46567 -2.48105 0.97040 -1.13350 3.12160 3.06474 0.96084 -1.06725 -1.13982 3.03946 1.01137 1.13119 -3.07966 -1.00048 -0.98227 1.09007 -3.11393 -3.06148 -0.98914 1.09005 1.40261 -0.77420 -2.81063 -0.60781 -2.78463 1.46213 -2.79738 1.30899 -0.72744 -1.01934 3.13094 1.11187 0.96370 -1.16921 3.09492 -3.12472 1.02556 -0.99350 -0.42639 -2.55172 1.70455 1.76849 -0.35685 -2.38376 -2.47354 1.68430 -0.34260 -2.95184 -0.86674 1.26476 1.12766 -3.07043 -0.93892 -0.92638 1.15872 -2.99296 -0.57246 -2.71068 1.52487 1.55158 -0.58664 -2.63428 -2.70396 1.44100 -0.60663 -0.97447 -3.09330 1.15040 1.12326 -0.99557 -3.03505 -3.10986 1.05450 -0.98498 -0.95118 -3.09467 1.14466 1.17811 -0.96538 -3.00924 -3.07881 1.06089 -0.98297 1.04592 -3.09975 -1.05245 -3.11821 -0.98069 1.06661 -1.09819 1.03932 3.08662 0.93704 3.07168 -1.16077 3.05290 -1.09565 0.95509 -1.19486 0.93977 2.99051 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000129 0.000018 0.002536 0.000597 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.964347e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 3 35 3 5 6 12 4 7 8 13 14 9 15 16 10 17 18 11 19 20 9 21 22 23 24 11 25 26 27 28 29 30 31 32 33 34 1.4966 0.9908 1.5692 1.5703 1.5607 1.5585 1.5739 1.5554 1.5637 1.5502 1.1095 1.553 1.1088 1.1057 1.5466 1.1062 1.109 1.547 1.1076 1.1097 1.5447 1.1078 1.1076 1.1076 1.1046 1.5469 1.1075 1.1087 1.1076 1.1074 1.1033 1.1063 1.1039 1.105 1.1072 1.1064 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 3 3 3 3 5 5 6 1 1 1 2 2 4 3 3 3 8 8 13 2 2 2 9 9 15 2 2 2 10 10 17 3 3 3 11 11 19 4 4 4 9 9 21 5 5 5 8 8 23 6 6 6 11 11 25 7 7 7 10 10 27 2 2 2 29 29 30 4 4 4 32 32 33 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 35 5 6 12 6 12 12 2 4 7 4 7 7 8 13 14 13 14 14 9 15 16 15 16 16 10 17 18 17 18 18 11 19 20 19 20 20 9 21 22 21 22 22 8 23 24 23 24 24 11 25 26 25 26 26 10 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 107.853 109.8579 108.9481 110.779 109.2031 109.1425 108.8834 104.0549 109.9422 107.8395 112.0163 111.4882 111.1792 112.8107 111.9099 106.1978 110.015 108.4038 107.2184 114.5988 107.9962 109.0312 109.7708 108.5368 106.612 113.6004 108.0043 108.6967 108.6189 110.3367 107.3764 112.4876 109.3725 109.3352 109.7276 109.694 106.0161 112.2015 109.0862 110.5013 109.7081 109.1687 105.9837 112.0423 109.866 108.7836 109.9457 108.6773 107.399 110.674 109.63 110.4377 109.9182 109.7459 106.3424 111.4506 109.7046 108.9908 110.5772 108.7916 107.2135 112.4927 108.9932 112.9193 107.1834 107.6797 107.2924 110.0188 112.9379 110.9441 106.9833 107.1852 108.5331 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 35 35 35 5 5 5 6 6 6 12 12 12 3 3 3 6 6 6 12 12 12 3 3 3 5 5 5 12 12 12 3 3 3 5 5 5 6 6 6 1 1 1 2 2 2 7 7 7 1 1 1 2 2 2 4 4 4 3 3 3 13 13 13 14 14 14 3 3 3 8 8 8 14 14 14 2 2 2 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 6 6 6 25 25 25 26 26 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 2 4 7 1 4 7 1 4 7 1 4 7 9 15 16 9 15 16 9 15 16 10 17 18 10 17 18 10 17 18 29 30 31 29 30 31 29 30 31 8 13 14 8 13 14 8 13 14 11 19 20 11 19 20 11 19 20 9 21 22 9 21 22 9 21 22 32 33 34 32 33 34 32 33 34 8 23 24 8 23 24 8 23 24 11 25 26 11 25 26 11 25 26 10 27 28 10 27 28 10 27 28 5 23 24 5 23 24 5 23 24 7 27 28 7 27 28 7 27 -174.2287 65.644 -55.7225 -57.7425 60.9745 -173.7157 61.8443 -179.4387 -54.1289 -178.4028 -59.6859 65.624 -25.6303 -148.3055 96.2252 -145.0613 92.2635 -23.2058 96.0134 -26.6618 -142.1311 55.5816 -64.9721 178.8279 175.5741 55.0204 -61.1795 -65.3395 174.1068 57.9068 64.8507 -176.4192 -57.2863 -56.2335 62.4966 -178.3704 -175.3577 -56.6276 62.5054 80.3141 -44.3923 -161.077 -34.8604 -159.5667 83.7486 -160.3402 74.9535 -41.7312 -58.4351 179.3696 63.6909 55.1973 -66.9979 177.3234 -179.0288 58.7759 -56.9028 -24.4014 -146.1797 97.6869 101.3333 -20.445 -136.5784 -141.7159 96.5058 -19.6276 -169.1372 -49.6812 72.4282 64.6179 -175.9261 -53.8168 -53.0702 66.3858 -171.5049 -32.8263 -155.3475 87.348 88.8847 -33.6365 -150.9411 -154.951 82.5278 -34.7767 -55.8471 -177.2589 65.8871 64.3596 -57.0522 -173.9062 -178.1913 60.397 -56.4571 -54.5016 -177.31 65.5807 67.4926 -55.3158 -172.4251 -176.4243 60.7673 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 160.12779999999998 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1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13225 0.85948 0.93441 0.93857 1.35066 1.07213 1.04941 0.53140 0.27957 0.32074 1.17436 0.81391 0.72176 0.52785 0.87248 0.84900 0.85418 -0.05612 -0.06301 -0.10010 1.17447 0.81380 0.73628 0.55092 0.89827 0.90284 0.70675 0.00251 0.05226 -0.09825 1.17430 0.81403 0.72189 0.56544 0.86183 0.85905 0.90727 0.01390 0.00906 0.12654 1.17427 0.81413 0.72270 0.64531 0.86872 0.88479 0.91961 0.07346 0.18198 0.18667 1.17427 0.81411 0.72259 0.65438 0.85958 0.89774 0.91523 0.08608 0.16799 0.21796 1.17425 0.81408 0.72164 0.63926 0.87430 0.89510 0.91396 0.08489 0.18777 0.28055 1.17425 0.81415 0.72277 0.62950 0.89246 0.88300 0.90119 0.17804 0.10299 0.16490 1.17424 0.81420 0.72354 0.61179 0.87597 0.89772 0.90679 0.10315 0.14194 0.17787 1.17424 0.81421 0.72323 0.61268 0.89846 0.86583 0.91704 0.16141 0.05762 0.20588 1.17425 0.81420 0.72314 0.60706 0.87420 0.88489 0.91873 0.09940 0.10969 0.18601 1.17422 0.81419 0.72279 0.72949 0.92824 0.91934 0.87535 0.26085 0.26045 0.16453 1.17422 0.81423 0.72384 0.70794 0.91188 0.89113 0.92113 0.25671 0.18626 0.25195 0.52320 0.26222 0.52075 0.28084 0.51968 0.25923 0.51672 0.25193 0.51984 0.28250 0.51936 0.26219 0.52096 0.27542 0.51977 0.27416 0.52243 0.27991 0.52061 0.28390 0.51700 0.25794 0.51987 0.27645 0.52141 0.27369 0.52001 0.27933 0.51761 0.27618 0.51890 0.24658 0.51504 0.26168 0.51927 0.25698 0.51477 0.25256 0.51856 0.26168 0.51466 0.25732 0.49833 0.16379 -0.0124 -1.1007 0.9683 1.4661 -82.1462 -78.8093 -83.4647 -0.3361 0.1966 1.8133 -0.6728 2.6641 -1.9913 -0.3361 0.1966 1.8133 -0.1677 -1.9119 -6.0742 -1.1381 0.3874 -2.1614 -1.0934 -3.5930 -7.5883 0.9097 -1616.3904 -984.2368 -451.1085 5.6227 7.6291 13.0436 14.5556 2.1569 1.8145 -438.0129 -340.9080 -231.1583 -4.3601 -0.9792 1.3842 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 0 160.12779999999998 AuxInfo=1/0/N:13,12,10,11,9,8,6,5,7,4,2,3,1/rA:35OCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s2;s2;s3;s4;s5s8;s6;s7s10;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.417149 0.000000 1.496560 1.569174 0.000000 2.514687 2.605988 1.573912 0.000000 2.842791 1.570300 2.569473 3.077215 0.000000 2.866152 1.560711 2.547270 3.965230 2.552230 0.000000 2.466808 2.582564 1.555391 2.581729 3.958120 2.961367 0.000000 3.257866 2.901156 2.613562 1.563711 2.568761 4.411288 3.954427 0.000000 2.937912 2.628273 2.824087 2.580088 1.552980 3.877072 4.371830 1.544729 0.000000 3.496052 2.600123 3.011073 4.480942 3.958433 1.546622 2.556674 5.329213 5.126054 0.000000 2.954617 3.033382 2.579371 3.970779 4.442337 2.544487 1.547012 5.170477 5.222027 1.546936 0.000000 3.825977 1.558545 2.574222 3.075967 2.549508 2.537591 3.118202 3.274097 3.469631 3.105608 3.707981 0.000000 2.871696 3.951857 2.588692 1.550233 4.303275 5.112869 3.233658 2.551039 3.486783 5.486259 4.610171 4.596378 0.000000 3.417704 3.003832 2.163900 1.109508 3.737931 4.348366 2.629074 2.184419 3.428704 4.616493 4.116929 2.924394 2.156969 0.000000 3.928399 2.184330 3.452753 3.805691 1.108847 3.048580 4.722919 3.061007 2.192318 4.443364 5.172298 2.525927 5.154864 4.259040 0.000000 2.881771 2.195632 3.110641 3.878064 1.105712 2.531224 4.420105 3.469905 2.173972 4.043627 4.600987 3.413701 4.902774 4.655638 1.775719 0.000000 2.495296 2.174080 2.794056 4.250660 2.714624 1.106158 3.343194 4.662600 3.886988 2.169805 2.804133 3.487314 5.162811 4.855184 3.419944 2.285002 0.000000 3.860298 2.185287 3.508291 4.778744 2.778277 1.109036 3.976236 4.966932 4.291964 2.194136 3.510878 2.737071 6.043822 5.098204 2.890209 2.672928 1.785018 0.000000 3.430549 2.875648 2.188363 2.804099 4.331116 3.401704 1.107604 4.120482 4.776814 2.862494 2.185588 2.811993 3.647413 2.399119 4.893612 4.974818 4.052704 4.245257 0.000000 2.733892 3.538496 2.189446 2.789136 4.750047 3.962111 1.109716 4.313660 4.878515 3.514395 2.186731 4.120567 2.874069 2.854653 5.601543 5.178961 4.157647 5.019835 1.771019 0.000000 3.909832 3.978420 3.486622 2.192092 3.523772 5.455714 4.752039 1.107793 2.183472 6.350986 6.048072 4.354777 2.528749 2.763202 3.996116 4.309636 5.607434 6.038396 4.940794 4.903547 0.000000 4.113588 3.102441 3.185395 2.210241 2.828711 4.653573 4.369527 1.107608 2.176367 5.542627 5.576513 2.942591 3.399204 2.329367 2.929073 3.877583 5.115580 5.034179 4.271896 4.863363 1.769109 0.000000 3.994935 3.535448 3.917221 3.536913 2.192641 4.719761 5.456061 2.186409 1.107635 6.065054 6.284687 4.169111 4.362883 4.285922 2.382124 2.665083 4.722639 4.942373 5.794057 5.971752 2.497032 2.510336 0.000000 2.480016 3.091857 2.913765 2.808409 2.176394 4.105710 4.430133 2.167780 1.104628 5.302392 5.199375 4.238138 3.274675 3.846380 3.050546 2.345231 3.833155 4.668127 5.051754 4.764574 2.508083 3.081110 1.782914 0.000000 4.216051 3.547334 4.002502 5.523100 4.732395 2.183939 3.513473 6.337706 5.981450 1.107539 2.187924 4.099849 6.447085 5.710096 5.181545 4.603838 2.481720 2.531174 3.876297 4.348969 7.352823 6.580672 6.880875 6.075145 0.000000 4.289533 2.908118 3.459233 4.722015 4.346558 2.195167 2.871157 5.546322 5.534117 1.108691 2.186568 2.813897 5.864044 4.608271 4.621475 4.633750 3.094189 2.519019 2.734339 3.878074 6.598797 5.552440 6.422909 5.893787 1.773936 0.000000 3.970142 4.032867 3.531800 4.763444 5.502040 3.510629 2.185298 6.073131 6.263821 2.196414 1.107613 4.451710 5.285545 4.727528 6.175200 5.694152 3.825029 4.361376 2.490182 2.525725 6.917243 6.419448 7.331844 6.255509 2.553976 2.495651 0.000000 2.637619 3.446906 2.859889 4.290738 4.609328 2.825496 2.175894 5.440936 5.297502 2.173236 1.107385 4.458660 4.684948 4.673563 5.472715 4.545188 2.632685 3.833348 3.090614 2.485940 6.236901 6.022797 6.359754 5.051755 2.475127 3.088920 1.782993 0.000000 4.207239 2.227521 2.891062 2.785644 2.790433 3.521245 3.597446 2.704832 3.256510 4.134409 4.511550 1.103253 4.314774 2.473987 2.663678 3.834814 4.359095 3.742514 3.187691 4.434778 3.691033 2.088213 3.826122 4.160385 5.165644 3.835860 5.230862 5.239438 0.000000 4.599797 2.185224 3.526608 4.097411 2.789927 2.729433 4.081597 4.035085 3.954492 3.428189 4.390343 1.106278 5.630229 3.992288 2.369467 3.510725 3.713919 2.460624 3.790530 5.134125 5.109465 3.580124 4.454793 4.795182 4.238919 3.037917 5.111917 5.113335 1.778249 0.000000 4.195499 2.233349 2.837543 3.425836 3.537949 2.836559 2.787092 4.007789 4.406752 2.808837 3.300116 1.103949 4.829108 3.017202 3.611361 4.315304 3.863110 3.140567 2.180503 3.785051 5.038111 3.703730 5.190388 5.071026 3.814939 2.225193 3.811721 4.241922 1.782030 1.780056 0.000000 3.951824 4.778114 3.537978 2.190220 5.028311 6.060582 4.119278 2.828211 4.028375 6.433728 5.578434 5.185062 1.105000 2.443895 5.754706 5.728720 6.187298 6.934414 4.320772 3.720424 2.448305 3.499853 4.727663 3.935822 7.435307 6.699052 6.178636 5.735002 4.691957 6.211670 5.409070 0.000000 3.026599 4.333890 2.800911 2.228652 4.973944 5.266868 2.903243 3.538640 4.391913 5.343218 4.212523 4.983812 1.107167 2.575638 5.874798 5.494180 5.300444 6.288141 3.373123 2.200803 3.626092 4.314448 5.348399 4.110975 6.245091 5.739495 4.714495 4.251659 4.857569 6.059680 4.996085 1.778074 0.000000 2.682333 4.215580 2.950424 2.203040 4.260315 5.278888 3.833560 2.754772 3.273343 5.835603 5.007802 5.131660 1.106352 3.086822 5.198117 4.664056 5.110220 6.197398 4.452976 3.500433 2.574818 3.789454 4.076815 2.741281 6.709557 6.373392 5.785108 4.857086 4.917993 6.082392 5.514552 1.779733 1.796808 0.000000 0.990768 3.289586 2.032354 2.718397 3.773794 3.721694 2.587003 3.687904 3.618105 4.074495 3.173478 4.572443 2.533999 3.582430 4.858236 3.836626 3.334381 4.766744 3.605450 2.428189 4.138367 4.623782 4.657334 3.021845 4.756082 4.862958 4.027818 2.725565 4.869828 5.438996 4.804609 3.626174 2.430640 2.281896 0.000000 1.1630702 0.7615952 0.6024043 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= 173 173 173 173 173 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 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= 7503 NPrTT= 36924 LenC2= 7308 LenP2D= 25319. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.22D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 173 173 173 173 173 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -544.555770920614 -544.649821126332 -0.094050205717 -544.932664399479 -0.282843273148 -544.938168498602 -0.005504099123 -544.942224217410 -0.004055718808 -544.942322287491 -0.000098070081 -544.942337512191 -0.000015224700 -544.942634754655 -0.000297242464 -544.942635813849 -0.000001059194 -544.942635808130 0.000000005719 -544.942635917341 -0.000000109211 -544.942635920178 -0.000000002837 -544.942635920634 -0.000000000456 -544.942635920648 -0.000000000013 -544.942635920647 0.000000000000 -544.942635921 15 5.426281698796e+02 -3.145629457563e+03 1.118917478202e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699061. IVT= 111536 IEndB= 111536 NGot= 402653184 MDV= 286633724 LenX= 286633724 LenY= 286603007 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.88439008e-03 -4.33048068e-01 3.80978030e-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 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001425651 0.018433430 -0.025677258 -0.004304197 0.010183870 -0.005212858 0.000585017 -0.002999200 0.022474834 0.006694816 -0.000348440 0.004468538 0.000580213 0.001294711 -0.003215253 0.000534688 -0.003555447 -0.002100714 -0.002250174 0.002687730 0.002997004 0.000518114 0.005168177 0.005966644 0.005040676 0.000525311 -0.009184643 -0.003584189 0.002632819 0.000756173 -0.002422172 -0.002507248 -0.001478923 0.001648718 -0.006187690 -0.000437309 -0.004357075 -0.001479292 -0.000508396 -0.005048390 -0.001104386 0.006069720 -0.002336300 0.004411637 0.006418847 -0.004885424 -0.000461798 -0.004644457 0.003934827 -0.001956401 -0.005465115 0.000929499 0.007565189 0.002614216 0.000775185 0.000670687 0.007242842 0.006519632 -0.007789133 -0.000271695 0.004971682 -0.004677835 -0.001703785 0.000714701 0.004448885 0.006990050 0.005660376 0.005420508 0.000773227 -0.001459223 -0.003954487 -0.004275484 -0.006830420 0.001581031 -0.002945248 -0.001757101 0.001464293 0.008203962 -0.004609418 -0.005623884 0.002938994 0.000951380 -0.000849251 -0.006975346 0.007617704 -0.000375710 0.002678677 -0.002276779 0.005341339 -0.002368488 -0.004886494 -0.004820531 0.003778825 0.004526074 -0.000511043 0.002879539 -0.004312889 -0.008472325 0.000327615 0.002561755 0.000923113 -0.006980415 0.001980838 -0.015078628 -0.004134319 0.025677258 0.005811333 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -544.950499613999 -544.950510052444 -0.000010438445 -544.950510035333 0.000000017111 -544.950510143263 -0.000000107930 -544.950510147394 -0.000000004131 -544.950510148677 -0.000000001283 -544.950510148711 -0.000000000034 -544.950510148689 0.000000000022 -544.950510149 8 5.419495140772e+02 -3.133053470946e+03 1.113070875409e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699061. IVT= 111536 IEndB= 111536 NGot= 402653184 MDV= 286633724 LenX= 286633724 LenY= 286603007 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= 15225 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 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 -18.744538 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 1.13235 0.85941 0.93995 0.95055 1.34009 1.06990 1.02412 0.53416 0.29862 0.33621 1.17439 0.81391 0.72157 0.53377 0.86882 0.84436 0.84936 -0.05405 -0.04238 -0.08270 1.17456 0.81376 0.73620 0.56706 0.89121 0.89936 0.68227 0.00541 0.05028 -0.07376 1.17435 0.81405 0.72069 0.58211 0.85506 0.85320 0.89833 0.01633 0.01575 0.12236 1.17431 0.81415 0.72209 0.65561 0.86006 0.87696 0.91388 0.07647 0.17734 0.17835 1.17430 0.81412 0.72138 0.66686 0.85250 0.89272 0.91031 0.08371 0.16842 0.20841 1.17429 0.81410 0.72009 0.65184 0.86767 0.89119 0.90340 0.08438 0.18850 0.24815 1.17430 0.81417 0.72132 0.64939 0.88680 0.87448 0.89152 0.17339 0.10646 0.15767 1.17429 0.81422 0.72286 0.62818 0.86772 0.89335 0.89466 0.11057 0.15172 0.15951 1.17429 0.81423 0.72178 0.63243 0.89097 0.85545 0.90873 0.16025 0.06212 0.19618 1.17430 0.81422 0.72212 0.62574 0.86550 0.87461 0.91356 0.09948 0.10957 0.17936 1.17425 0.81421 0.72130 0.73392 0.92212 0.91310 0.87141 0.25682 0.25657 0.16308 1.17425 0.81426 0.72227 0.71700 0.90550 0.88507 0.91282 0.25678 0.18867 0.24775 0.51809 0.27498 0.51607 0.29240 0.51584 0.26853 0.51207 0.25773 0.51512 0.29409 0.51442 0.27643 0.51531 0.28849 0.51535 0.28726 0.51766 0.28649 0.51561 0.29360 0.51255 0.26677 0.51496 0.28687 0.51593 0.28713 0.51510 0.29185 0.51240 0.28505 0.51479 0.25544 0.51142 0.27104 0.51481 0.26706 0.51118 0.25729 0.51286 0.27382 0.51001 0.26139 0.49043 0.17520 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 O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.485361 0.372951 0.253650 -0.052217 -0.449220 -0.492740 -0.543598 -0.449514 -0.417065 -0.416432 -0.378455 -0.826784 -0.824348 0.206931 0.191536 0.215636 0.230202 0.190790 0.209151 0.196199 0.197394 0.195853 0.190797 0.220683 0.198165 0.196937 0.193045 0.202551 0.229775 0.217540 0.218125 0.231525 0.213321 0.228603 0.334374 0.00000 9.36350523e-02 -4.57341448e-01 3.90723142e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2380 -1.1624 0.9931 1.5473 -82.3650 -79.2435 -83.7057 -0.7494 -0.0955 1.7775 -0.5936 2.5279 -1.9343 -0.7494 -0.0955 1.7775 0.9964 -3.0407 -7.0444 0.2460 -0.4029 -2.4295 -0.1794 -4.2643 -7.4380 1.2994 -1637.2184 -980.6683 -466.2839 3.2312 10.4121 7.6747 12.2036 4.2420 0.5481 -440.5560 -347.6419 -234.9165 -4.9224 0.5612 0.0083 0 -544.9505101 4.385E-9 4.126E-5 -0.4413303,1.8794431,-1.4381127,-0.5571524,-0.0710124,1.3215358 C01 [X(C12H22O1)] 0.0936351 -0.4573414 0.3907231 @ -0.000105638 0.000079095 0.000147323 -0.000030605 0.000106203 0.000006842 0.000064172 -0.000089162 -0.000182931 0.000077396 -0.000037707 0.000065642 0.000031735 0.000018911 -0.000063717 -0.000028274 -0.000032292 -0.000021487 -0.000094855 -0.000013286 0.000032957 0.000001385 0.000051038 0.000046056 0.000018921 0.000030215 -0.000070148 -0.000007927 0.000005507 0.000010188 0.000023792 0.000010382 -0.000014065 0.000015999 -0.000034420 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AuxInfo=1/0/N:13,12,10,11,9,8,6,5,7,4,2,3,1/rA:35OCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s2;s2;s3;s4;s5s8;s6;s7s10;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000029746 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C12H22O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.12779999999998 0 1 AuxInfo=1/0/N:13,12,10,11,9,8,6,5,7,4,2,3,1/rA:35OCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s2;s2;s3;s4;s5s8;s6;s7s10;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2046.inp" -scrdir="/scratch/" chk=000029746-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000029746 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 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000489 0.000091 0.015388 0.003662 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.258298e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 933.0825263171 174 400 174 51 51 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 0 160.12779999999998 AuxInfo=1/0/N:13,12,10,11,9,8,6,5,7,4,2,3,1/rA:35OCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s2;s2;s3;s4;s5s8;s6;s7s10;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.417150 0.000000 1.496561 1.569175 0.000000 2.514687 2.605988 1.573912 0.000000 2.842791 1.570300 2.569473 3.077215 0.000000 2.866152 1.560712 2.547270 3.965230 2.552230 0.000000 2.466809 2.582564 1.555391 2.581730 3.958120 2.961367 0.000000 3.257866 2.901156 2.613562 1.563711 2.568761 4.411288 3.954427 0.000000 2.937912 2.628273 2.824087 2.580087 1.552980 3.877072 4.371830 1.544729 0.000000 3.496052 2.600123 3.011072 4.480942 3.958432 1.546622 2.556673 5.329213 5.126053 0.000000 2.954618 3.033383 2.579371 3.970780 4.442338 2.544487 1.547012 5.170478 5.222027 1.546936 0.000000 3.825977 1.558545 2.574222 3.075966 2.549508 2.537591 3.118202 3.274097 3.469631 3.105607 3.707982 0.000000 2.871696 3.951857 2.588693 1.550233 4.303275 5.112870 3.233659 2.551039 3.486782 5.486259 4.610171 4.596378 0.000000 3.417704 3.003832 2.163900 1.109507 3.737931 4.348367 2.629074 2.184418 3.428703 4.616493 4.116930 2.924394 2.156968 0.000000 3.928399 2.184330 3.452753 3.805690 1.108846 3.048580 4.722918 3.061007 2.192318 4.443364 5.172299 2.525927 5.154864 4.259039 0.000000 2.881771 2.195632 3.110642 3.878063 1.105712 2.531224 4.420105 3.469905 2.173972 4.043627 4.600987 3.413702 4.902774 4.655638 1.775720 0.000000 2.495296 2.174080 2.794056 4.250660 2.714624 1.106158 3.343193 4.662600 3.886988 2.169805 2.804133 3.487315 5.162812 4.855184 3.419944 2.285003 0.000000 3.860298 2.185287 3.508291 4.778744 2.778277 1.109036 3.976236 4.966932 4.291964 2.194136 3.510878 2.737071 6.043823 5.098204 2.890209 2.672928 1.785019 0.000000 3.430549 2.875648 2.188363 2.804099 4.331117 3.401704 1.107604 4.120482 4.776814 2.862494 2.185589 2.811993 3.647413 2.399120 4.893611 4.974819 4.052704 4.245258 0.000000 2.733892 3.538496 2.189446 2.789136 4.750048 3.962111 1.109717 4.313660 4.878516 3.514396 2.186731 4.120567 2.874070 2.854654 5.601543 5.178962 4.157648 5.019835 1.771018 0.000000 3.909832 3.978420 3.486623 2.192093 3.523773 5.455715 4.752039 1.107794 2.183472 6.350986 6.048073 4.354778 2.528749 2.763202 3.996116 4.309636 5.607435 6.038396 4.940795 4.903548 0.000000 4.113588 3.102442 3.185396 2.210241 2.828711 4.653574 4.369528 1.107609 2.176367 5.542627 5.576514 2.942592 3.399204 2.329368 2.929073 3.877584 5.115581 5.034180 4.271896 4.863363 1.769109 0.000000 3.994935 3.535449 3.917222 3.536914 2.192642 4.719762 5.456061 2.186410 1.107635 6.065054 6.284688 4.169112 4.362884 4.285923 2.382124 2.665083 4.722640 4.942374 5.794057 5.971753 2.497032 2.510337 0.000000 2.480015 3.091857 2.913765 2.808408 2.176394 4.105710 4.430133 2.167779 1.104628 5.302391 5.199376 4.238138 3.274675 3.846380 3.050546 2.345231 3.833155 4.668127 5.051754 4.764575 2.508083 3.081110 1.782914 0.000000 4.216052 3.547334 4.002502 5.523100 4.732396 2.183940 3.513473 6.337706 5.981451 1.107539 2.187924 4.099849 6.447086 5.710097 5.181546 4.603839 2.481720 2.531175 3.876297 4.348969 7.352823 6.580673 6.880876 6.075146 0.000000 4.289533 2.908117 3.459232 4.722015 4.346557 2.195167 2.871156 5.546322 5.534117 1.108690 2.186568 2.813897 5.864044 4.608271 4.621475 4.633750 3.094189 2.519019 2.734339 3.878074 6.598797 5.552441 6.422909 5.893787 1.773937 0.000000 3.970143 4.032868 3.531800 4.763444 5.502041 3.510630 2.185298 6.073131 6.263822 2.196415 1.107613 4.451710 5.285546 4.727528 6.175200 5.694153 3.825030 4.361377 2.490182 2.525725 6.917244 6.419449 7.331845 6.255509 2.553977 2.495651 0.000000 2.637619 3.446906 2.859889 4.290738 4.609328 2.825496 2.175894 5.440936 5.297501 2.173236 1.107384 4.458660 4.684948 4.673563 5.472715 4.545188 2.632684 3.833348 3.090614 2.485940 6.236901 6.022797 6.359754 5.051755 2.475127 3.088920 1.782994 0.000000 4.207239 2.227521 2.891063 2.785644 2.790433 3.521246 3.597446 2.704832 3.256510 4.134409 4.511551 1.103254 4.314774 2.473988 2.663677 3.834814 4.359095 3.742514 3.187692 4.434778 3.691034 2.088213 3.826122 4.160385 5.165645 3.835860 5.230862 5.239438 0.000000 4.599797 2.185224 3.526608 4.097410 2.789927 2.729434 4.081597 4.035086 3.954492 3.428189 4.390344 1.106278 5.630229 3.992288 2.369467 3.510725 3.713919 2.460624 3.790531 5.134125 5.109465 3.580125 4.454794 4.795182 4.238920 3.037917 5.111918 5.113336 1.778249 0.000000 4.195499 2.233349 2.837542 3.425836 3.537949 2.836559 2.787092 4.007789 4.406752 2.808837 3.300117 1.103948 4.829109 3.017202 3.611361 4.315304 3.863110 3.140567 2.180503 3.785051 5.038112 3.703731 5.190389 5.071026 3.814939 2.225193 3.811721 4.241922 1.782031 1.780055 0.000000 3.951824 4.778114 3.537978 2.190220 5.028310 6.060582 4.119278 2.828210 4.028374 6.433727 5.578434 5.185062 1.104999 2.443894 5.754706 5.728720 6.187298 6.934414 4.320771 3.720424 2.448305 3.499853 4.727663 3.935821 7.435307 6.699051 6.178636 5.735002 4.691957 6.211669 5.409069 0.000000 3.026600 4.333890 2.800912 2.228652 4.973945 5.266868 2.903244 3.538640 4.391913 5.343218 4.212524 4.983812 1.107168 2.575638 5.874798 5.494180 5.300444 6.288142 3.373123 2.200803 3.626093 4.314449 5.348400 4.110975 6.245091 5.739495 4.714495 4.251659 4.857570 6.059680 4.996086 1.778074 0.000000 2.682333 4.215581 2.950424 2.203039 4.260315 5.278888 3.833561 2.754771 3.273342 5.835603 5.007803 5.131660 1.106351 3.086821 5.198117 4.664056 5.110220 6.197398 4.452976 3.500433 2.574817 3.789454 4.076815 2.741280 6.709558 6.373392 5.785109 4.857087 4.917993 6.082392 5.514551 1.779733 1.796808 0.000000 0.990769 3.289586 2.032354 2.718397 3.773794 3.721694 2.587004 3.687903 3.618104 4.074496 3.173478 4.572443 2.533999 3.582430 4.858236 3.836626 3.334381 4.766744 3.605451 2.428190 4.138368 4.623782 4.657334 3.021845 4.756083 4.862958 4.027818 2.725565 4.869829 5.438996 4.804609 3.626174 2.430640 2.281897 0.000000 C12H22O 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 0 160.12779999999998 AuxInfo=1/0/N:13,12,10,11,9,8,6,5,7,4,2,3,1/rA:35OCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s2;s2;s3;s4;s5s8;s6;s7s10;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1630701 0.7615951 0.6024043 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= 7503 NPrTT= 36924 LenC2= 7308 LenP2D= 25319. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.22D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 173 173 173 173 173 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -544.587288535701 -544.670645900329 -0.083357364628 -544.938555091282 -0.267909190953 -544.945042690483 -0.006487599202 -544.949993228150 -0.004950537667 -544.950159308477 -0.000166080327 -544.950174543946 -0.000015235470 -544.950612873847 -0.000438329900 -544.950613930457 -0.000001056611 -544.950613929599 0.000000000859 -544.950614046687 -0.000000117088 -544.950614049059 -0.000000002372 -544.950614049720 -0.000000000661 -544.950614049714 0.000000000006 -544.950614050 14 5.419489635546e+02 -3.133052881949e+03 1.113070778027e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699357. IVT= 111832 IEndB= 111832 NGot= 402653184 MDV= 286633428 LenX= 286633428 LenY= 286602711 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= 15225 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= 402652656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118597626. 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= 15225 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= 6.27D-15 1.00D-09 XBig12= 1.08D+02 2.10D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 6.27D-15 1.00D-09 XBig12= 8.48D+00 2.46D-01. 105 vectors produced by pass 2 Test12= 6.27D-15 1.00D-09 XBig12= 1.05D-02 9.83D-03. 105 vectors produced by pass 3 Test12= 6.27D-15 1.00D-09 XBig12= 3.21D-06 1.18D-04. 42 vectors produced by pass 4 Test12= 6.27D-15 1.00D-09 XBig12= 1.52D-10 9.81D-07. 3 vectors produced by pass 5 Test12= 6.27D-15 1.00D-09 XBig12= 7.63D-15 5.88D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 465 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 136.867 -0.606 127.231 0.140 0.299 110.829 199.410 -1.176 201.649 0.737 -1.430 202.430 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2074.900S Wed May 3 02:41:01 2017 -18.74454 -9.94391 -9.89941 -9.89617 -9.88668 -9.88414 -9.88186 -9.88060 -9.87916 -9.87425 -9.87332 -9.87262 -9.87232 -0.91312 -0.75441 -0.71588 -0.69425 -0.65801 -0.64552 -0.60371 -0.59807 -0.54882 -0.53097 -0.51951 -0.47915 -0.45375 -0.42402 -0.42273 -0.40522 -0.39572 -0.38417 -0.37530 -0.36246 -0.35721 -0.34293 -0.33720 -0.32870 -0.32462 -0.30979 -0.30438 -0.30210 -0.29804 -0.29002 -0.28180 -0.27470 -0.27185 -0.26109 -0.25320 -0.23794 -0.22975 -0.20252 0.04436 0.08417 0.09419 0.09882 0.10257 0.10636 0.10873 0.11959 0.12232 0.12589 0.13758 0.14070 0.14526 0.15041 0.15616 0.16205 0.16636 0.17239 0.17504 0.18309 0.18858 0.19230 0.20246 0.20717 0.21228 0.21463 0.22136 0.22823 0.23453 0.23837 0.23980 0.24542 0.25478 0.27520 0.28274 0.29150 0.29800 0.30982 0.31480 0.32175 0.32701 0.33613 0.35328 0.36219 0.37050 0.37493 0.38799 0.39342 0.40628 0.41036 0.42267 0.43359 0.44450 0.45543 0.46252 0.47392 0.48044 0.49708 0.52345 0.53581 0.54335 0.55370 0.57768 0.58576 0.59256 0.61615 0.63685 0.65486 0.67903 0.71768 0.74564 0.80386 0.82953 0.84715 0.87626 0.90912 0.92656 0.93285 0.96061 0.97727 0.99447 1.01411 1.02410 1.03124 1.03978 1.06435 1.08276 1.09371 1.10334 1.11738 1.12299 1.13194 1.15612 1.17719 1.18576 1.19866 1.21161 1.22542 1.22995 1.23633 1.27293 1.30718 1.33426 1.34427 1.36937 1.44671 1.47968 1.49517 1.60596 1.80182 22.44793 22.58566 22.60156 22.60701 22.63792 22.66951 22.67381 22.68647 22.70318 22.71782 22.72407 22.76764 41.58975 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 O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.485293 0.372680 0.253324 -0.052233 -0.449170 -0.492819 -0.543731 -0.449444 -0.416946 -0.416577 -0.378187 -0.826478 -0.824390 0.206981 0.191537 0.215637 0.230246 0.190791 0.209221 0.196242 0.197378 0.195840 0.190771 0.220647 0.198160 0.196968 0.193033 0.202525 0.229795 0.217498 0.218110 0.231530 0.213342 0.228618 0.334392 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O C C C C C C C C C C C C -0.150901 0.372680 0.253324 0.154749 -0.041996 -0.071782 -0.138268 -0.056226 -0.005528 -0.021449 0.017371 -0.161075 -0.150900 0.00000 -9.80963920e-02 4.41993199e-01 4.06920701e-01 1.36866896e+02 -6.05595934e-01 1.27230968e+02 1.39608402e-01 2.99415654e-01 1.10829449e+02 -20.7184 -17.4742 -0.0006 -0.0005 0.0003 23.7564 95.1230 126.0410 169.9045 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 95.0408 125.9851 169.9026 191.7475 210.4048 238.6922 254.8946 281.2546 295.4039 301.9050 330.3367 343.1528 357.7075 372.0094 380.8971 417.8447 444.3195 468.9981 488.5462 510.4881 559.2088 615.8541 664.8473 777.0612 797.0072 802.9615 829.1031 844.5523 864.9849 874.8650 908.4762 934.3760 939.0270 959.9202 978.7308 990.7177 1006.1967 1019.4402 1028.6818 1046.2961 1074.1134 1098.7263 1109.6309 1130.9486 1140.1683 1152.7911 1167.4146 1171.6293 1178.7259 1214.6523 1225.0225 1252.8469 1262.6092 1293.7493 1296.7609 1305.1756 1319.1935 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