Gaussian 09 GINC-KIMIK2030 CBGUSER 000236144 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 212.16259999999988 0 1 AuxInfo=1/0/N:16,14,17,15,6,7,8,10,11,5,12,13,9,4,3,2,1/E:(1,3)(2,4)(5,6,7)(8,9)(11,12)/CRV:1.3,3.3,11.3,12.3,13.3,15.2/rA:43ONN2CCCCCC3CCC3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s4;s1s2s3;s2;s2;s10;s11;s12;s13;s12;s13;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;s11;s11;s14;s14;s14;s15;s15;s15;s3;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22542.inp" -scrdir="/scratch/" chk=000236144.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000236144 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 2 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 5 9 9 10 11 9 39 5 6 7 8 18 19 20 21 22 23 24 25 26 27 28 12 29 30 13 31 32 14 16 15 17 33 34 35 36 37 38 40 41 42 43 1.4553 1.4037 1.4135 1.4907 1.4927 1.2954 1.0108 1.5547 1.5346 1.5356 1.5396 1.1019 1.1018 1.0942 1.0936 1.1072 1.0943 1.0941 1.0982 1.0945 1.0964 1.0946 1.5164 1.1199 1.1178 1.5186 1.1174 1.1171 1.4971 1.3336 1.4957 1.3337 1.0977 1.098 1.1029 1.0979 1.0975 1.1033 1.0849 1.0779 1.0882 1.0773 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 5 9 9 10 9 5 5 5 6 6 7 1 1 1 4 4 18 4 4 4 20 20 21 4 4 4 23 23 24 4 4 4 26 26 27 1 1 2 2 2 2 12 12 29 2 2 2 13 13 31 10 10 14 11 11 15 12 12 12 33 33 34 13 13 13 36 36 37 12 12 40 13 13 42 1 2 2 2 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 9 10 11 11 39 6 7 8 7 8 8 4 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 2 3 3 12 29 30 29 30 30 13 31 32 31 32 32 14 16 16 15 17 17 33 34 35 34 35 35 36 37 38 37 38 38 40 41 41 42 43 43 117.7658 117.089 118.3161 115.3853 120.1968 109.4414 109.4788 107.2705 110.3812 110.107 110.1033 105.0051 107.7089 109.3756 112.0772 111.6543 110.7573 112.0409 111.7023 110.6222 107.6578 106.9275 107.6564 111.9289 111.6054 110.5572 107.641 107.1693 107.7267 112.0482 110.6671 112.0285 107.0004 107.8532 106.9724 108.0323 127.6248 124.2462 114.1613 108.0591 106.5093 110.1707 111.2151 106.352 108.1299 110.9306 110.9998 110.2269 110.8663 105.7034 115.5317 121.4522 123.0151 115.4285 121.1634 123.4072 112.4423 111.2698 110.8452 107.0338 107.3134 107.6984 112.4116 111.4593 110.6961 107.2342 107.0714 107.7278 122.745 123.988 113.2649 122.7757 124.0339 113.1767 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 5 5 10 10 11 11 9 9 9 11 11 11 9 9 9 10 10 10 39 39 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 2 2 29 29 30 30 2 2 31 31 32 32 10 10 10 16 16 16 10 10 14 14 11 11 11 17 17 17 11 11 15 15 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 9 9 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 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 15 15 15 15 15 15 17 17 17 17 4 18 19 2 3 1 3 1 3 12 29 30 12 29 30 13 31 32 13 31 32 1 2 1 18 19 1 18 19 1 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 14 16 14 16 14 16 15 17 15 17 15 17 33 34 35 33 34 35 40 41 40 41 36 37 38 36 37 38 42 43 42 43 167.4744 -72.9172 47.5251 -162.3705 14.1421 -163.4062 19.9351 -18.0637 165.2776 79.1442 -43.7971 -157.7196 -67.2051 169.8536 55.9311 122.6598 1.68 -115.5273 -91.4233 147.5969 30.3896 -3.8381 172.1495 -63.262 -179.9129 55.1607 57.8417 -58.8092 176.2644 177.298 60.6471 -64.2793 -63.5279 175.5853 55.6799 175.9167 55.0298 -64.8755 54.149 -66.7378 173.3568 62.4774 -176.8047 -56.9184 -176.9896 -56.2716 63.6147 -55.2197 65.4982 -174.6155 -60.996 179.669 60.3822 179.9917 60.6567 -58.63 58.0592 -61.2759 179.4374 93.949 -86.3936 -144.2645 35.3929 -26.5974 153.06 87.5221 -92.7972 -151.0618 28.6189 -34.373 145.3077 -173.7766 66.1644 -53.6572 6.572 -113.487 126.6914 0.7109 -179.8487 -179.6578 -0.2174 -169.8899 69.6812 -50.2032 10.4374 -109.9915 130.1241 1.768 -179.6748 -178.5774 -0.0202 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 217 258 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 43 43 43 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= 11935 NPrTT= 59088 LenC2= 10922 LenP2D= 34802. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.92D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00165 0.00192 0.00225 0.00286 0.00301 0.00315 0.00348 0.00535 0.00738 0.00817 0.00992 0.01240 0.01388 0.01465 0.01541 0.01761 0.02738 0.02940 0.02989 0.03133 0.03486 0.04583 0.04723 0.05048 0.05251 0.05335 0.05370 0.05435 0.05490 0.05503 0.05544 0.05558 0.05570 0.05717 0.06133 0.06233 0.06482 0.07133 0.07173 0.07255 0.07281 0.10551 0.10737 0.11440 0.13593 0.13769 0.13898 0.14277 0.14717 0.14780 0.15762 0.15834 0.15955 0.15980 0.15994 0.15998 0.16000 0.16001 0.16001 0.16006 0.16012 0.16020 0.16028 0.16044 0.16069 0.16111 0.16172 0.16224 0.16641 0.22055 0.22454 0.23242 0.24240 0.24574 0.24878 0.25435 0.25681 0.26007 0.26849 0.27633 0.28099 0.28615 0.28962 0.29078 0.30944 0.31251 0.31577 0.32065 0.32212 0.32420 0.32751 0.32809 0.33162 0.33243 0.33401 0.33520 0.33550 0.33877 0.33922 0.33932 0.33949 0.34043 0.34129 0.34291 0.34313 0.34323 0.34342 0.34384 0.34589 0.34752 0.35411 0.35721 0.36325 0.36903 0.37614 0.41384 0.42301 0.45013 0.45893 0.53919 0.58759 0.59767 0.69326 RFO step: Lambda=-1.29089927D-07. 1 2 3 0.00206135 0.00000200 0.00000000 0.00000115 0.00000017 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 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 2.78145 2.68857 2.62823 2.77876 2.77519 2.47486 1.94731 2.92160 2.93017 2.92992 2.93274 2.09842 2.09841 2.09143 2.08957 2.08581 2.09139 2.08951 2.08552 2.09159 2.08869 2.09158 2.88962 2.09140 2.09876 2.89535 2.08791 2.09661 2.86847 2.56502 2.86893 2.56474 2.08431 2.09410 2.09434 2.08425 2.09451 2.09442 2.07049 2.07099 2.07026 2.07105 2.03795 2.07557 2.14765 2.05648 2.02553 1.91502 1.92053 1.87190 1.92273 1.91759 1.91543 1.89348 1.90859 1.91055 1.92665 1.92103 1.90345 1.93789 1.92690 1.93467 1.88355 1.88336 1.89586 1.94049 1.92472 1.93462 1.88454 1.88526 1.89257 1.94667 1.92112 1.94539 1.88031 1.88842 1.87940 1.91926 2.23360 2.13033 2.01288 1.86509 1.90022 1.90474 1.90187 1.87422 2.02082 1.90407 1.87803 1.89693 1.89927 1.85805 1.99004 2.14784 2.14508 1.99153 2.14480 2.14681 1.94872 1.93512 1.94115 1.88510 1.88901 1.86146 1.94874 1.93774 1.94064 1.88524 1.88709 1.86101 2.11461 2.12097 2.04745 2.11694 2.12065 2.04558 3.04404 -1.13689 0.94743 -3.10314 0.04037 -3.12272 0.01710 0.11048 -3.03289 1.89494 -0.22551 -2.24476 -1.33346 2.82927 0.81002 1.62301 -0.52271 -2.53179 -1.42792 2.70955 0.70047 0.03676 -3.10272 -1.07908 3.11309 1.01099 1.03921 -1.05180 3.12928 3.12190 1.03089 -1.07122 -1.07672 3.11815 1.01649 3.08950 1.00118 -1.10047 0.97723 -1.11110 3.07043 1.03240 3.12222 -1.06490 -3.13712 -1.04730 1.04877 -1.02354 1.06628 -3.12084 -1.06202 3.13503 1.05086 3.14062 1.05448 -1.02970 1.02395 -1.06219 3.13682 2.94213 -0.22171 -1.24216 1.87719 0.79952 -2.36431 2.99888 -0.15305 -1.13484 1.99642 0.88184 -2.27009 3.09998 0.99704 -1.07110 -0.01941 -2.12235 2.09270 0.00372 -3.11805 3.12112 -0.00065 3.10286 0.99793 -1.07102 -0.02838 -2.13332 2.08093 0.00358 -3.13207 3.13392 -0.00173 0.00007 0.00001 0.00007 -0.00005 0.00005 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 0.00002 0.00002 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00002 -0.00002 -0.00003 -0.00004 0.00001 0.00004 0.00005 0.00005 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00003 0.00003 0.00003 -0.00003 -0.00002 -0.00002 0.00004 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00004 -0.00003 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00003 -0.00003 0.00005 -0.00006 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00001 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-0.00172 0.00009 -0.00029 0.00040 0.00003 -0.00030 -0.00029 -0.00036 -0.00003 -0.00002 -0.00009 -0.00036 0.00018 -0.00065 -0.00011 0.00011 -0.00005 0.00015 -0.00009 0.00015 0.00001 0.00009 0.00008 0.00001 0.00005 -0.00002 0.00000 0.00002 0.00005 0.00004 0.00002 0.00004 0.00004 0.00001 0.00003 0.00003 0.00005 -0.00014 -0.00005 0.00000 -0.00017 -0.00003 -0.00003 0.00010 0.00008 0.00016 0.00000 0.00002 -0.00001 0.00004 -0.00001 0.00002 -0.00003 0.00002 0.00004 0.00003 0.00008 -0.00013 -0.00002 -0.00033 0.00028 -0.00017 -0.00003 0.00012 -0.00012 0.00003 0.00007 -0.00007 0.00005 0.00010 -0.00014 0.00010 -0.00013 0.00002 -0.00005 0.00009 -0.00003 -0.00007 0.00005 0.00001 -0.00003 -0.00002 -0.00002 0.00002 0.00003 0.00003 -0.00006 0.00003 0.00000 0.00003 0.00004 -0.00003 -0.00010 0.00008 0.00002 -0.00001 -0.00020 0.00015 0.00009 0.00001 -0.00004 0.00027 -0.00022 -0.00010 -0.00029 0.00013 0.00022 -0.00010 0.00018 -0.00008 0.00002 0.00004 -0.00007 -0.00009 0.00003 -0.00004 0.00015 -0.00003 -0.00001 -0.00014 0.00004 -0.00003 0.00010 0.00003 0.00001 -0.00016 -0.00007 0.00024 0.00014 -0.00008 -0.00006 0.00179 0.00200 0.00201 -0.00146 -0.00141 -0.00013 -0.00017 0.00074 0.00070 0.00201 0.00205 0.00213 0.00115 0.00119 0.00127 -0.00259 -0.00223 -0.00232 -0.00171 -0.00135 -0.00144 -0.00048 -0.00043 0.00034 0.00012 0.00013 0.00043 0.00022 0.00022 0.00034 0.00012 0.00013 -0.00102 -0.00095 -0.00100 -0.00117 -0.00110 -0.00115 -0.00114 -0.00108 -0.00113 -0.00107 -0.00108 -0.00107 -0.00101 -0.00103 -0.00101 -0.00095 -0.00096 -0.00095 -0.00125 -0.00126 -0.00124 -0.00118 -0.00119 -0.00117 -0.00122 -0.00123 -0.00121 -0.00131 -0.00106 -0.00151 -0.00126 -0.00151 -0.00125 0.00222 0.00163 0.00189 0.00130 0.00206 0.00147 -0.00300 -0.00315 -0.00313 -0.00325 -0.00340 -0.00338 0.00035 0.00001 0.00063 0.00029 -0.00057 -0.00063 -0.00065 0.00002 -0.00004 -0.00006 0.00059 0.00061 -0.00005 -0.00003 2.78156 2.68852 2.62837 2.77867 2.77534 2.47487 1.94740 2.92168 2.93017 2.92996 2.93272 2.09842 2.09842 2.09148 2.08961 2.08584 2.09143 2.08955 2.08553 2.09163 2.08872 2.09163 2.88948 2.09135 2.09876 2.89518 2.08788 2.09658 2.86857 2.56509 2.86909 2.56474 2.08433 2.09409 2.09438 2.08424 2.09453 2.09439 2.07051 2.07103 2.07029 2.07113 2.03781 2.07555 2.14732 2.05676 2.02535 1.91499 1.92065 1.87179 1.92276 1.91767 1.91536 1.89353 1.90869 1.91042 1.92674 1.92090 1.90347 1.93784 1.92698 1.93464 1.88347 1.88342 1.89587 1.94046 1.92470 1.93461 1.88456 1.88529 1.89260 1.94661 1.92115 1.94539 1.88034 1.88845 1.87937 1.91916 2.23367 2.13035 2.01287 1.86489 1.90037 1.90483 1.90187 1.87418 2.02110 1.90385 1.87792 1.89664 1.89940 1.85828 1.98994 2.14801 2.14501 1.99155 2.14484 2.14674 1.94863 1.93515 1.94111 1.88524 1.88898 1.86145 1.94860 1.93777 1.94061 1.88534 1.88712 1.86102 2.11445 2.12090 2.04769 2.11708 2.12057 2.04552 3.04583 -1.13488 0.94944 -3.10459 0.03895 -3.12285 0.01693 0.11123 -3.03218 1.89695 -0.22345 -2.24263 -1.33232 2.83046 0.81128 1.62041 -0.52493 -2.53411 -1.42963 2.70821 0.69903 0.03628 -3.10315 -1.07874 3.11322 1.01112 1.03964 -1.05159 3.12950 3.12224 1.03101 -1.07109 -1.07774 3.11719 1.01549 3.08834 1.00008 -1.10162 0.97608 -1.11217 3.06931 1.03133 3.12114 -1.06597 -3.13813 -1.04832 1.04776 -1.02449 1.06532 -3.12179 -1.06326 3.13377 1.04961 3.13944 1.05329 -1.03087 1.02273 -1.06342 3.13561 2.94082 -0.22276 -1.24367 1.87594 0.79802 -2.36556 3.00110 -0.15142 -1.13295 1.99772 0.88390 -2.26862 3.09699 0.99390 -1.07423 -0.02266 -2.12575 2.08931 0.00407 -3.11803 3.12174 -0.00036 3.10229 0.99730 -1.07167 -0.02836 -2.13336 2.08086 0.00417 -3.13146 3.13387 -0.00176 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000017 0.009184 0.002061 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.624046e-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 R37 R38 R39 R40 R41 R42 1 1 2 2 2 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 5 9 9 10 11 9 39 5 6 7 8 18 19 20 21 22 23 24 25 26 27 28 12 29 30 13 31 32 14 16 15 17 33 34 35 36 37 38 40 41 42 43 1.4719 1.4227 1.3908 1.4705 1.4686 1.3096 1.0305 1.546 1.5506 1.5504 1.5519 1.1104 1.1104 1.1067 1.1058 1.1038 1.1067 1.1057 1.1036 1.1068 1.1053 1.1068 1.5291 1.1067 1.1106 1.5322 1.1049 1.1095 1.5179 1.3573 1.5182 1.3572 1.103 1.1081 1.1083 1.1029 1.1084 1.1083 1.0957 1.0959 1.0955 1.096 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 5 9 9 10 9 5 5 5 6 6 7 1 1 1 4 4 18 4 4 4 20 20 21 4 4 4 23 23 24 4 4 4 26 26 27 1 1 2 2 2 2 12 12 29 2 2 2 13 13 31 10 10 14 11 11 15 12 12 12 33 33 34 13 13 13 36 36 37 12 12 40 13 13 42 1 2 2 2 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 9 10 11 11 39 6 7 8 7 8 8 4 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 2 3 3 12 29 30 29 30 30 13 31 32 31 32 32 14 16 16 15 17 17 33 34 35 34 35 35 36 37 38 37 38 38 40 41 41 42 43 43 116.7658 118.9214 123.0514 117.8277 116.0542 109.7225 110.0384 107.2522 110.1643 109.8699 109.7459 108.4884 109.354 109.4667 110.3887 110.0669 109.0594 111.0329 110.4032 110.8484 107.9193 107.9087 108.6249 111.1821 110.2784 110.8457 107.9761 108.0176 108.4361 111.5362 110.0723 111.4624 107.7337 108.1983 107.6818 109.9655 127.9757 122.0587 115.3296 106.8616 108.8748 109.1337 108.9689 107.385 115.7847 109.0949 107.6031 108.6861 108.8204 106.4587 114.0209 123.0621 122.9041 114.1062 122.888 123.003 111.6532 110.8741 111.2198 108.008 108.2324 106.6539 111.6544 111.0242 111.1906 108.0164 108.1222 106.6278 121.158 121.5226 117.3102 121.2915 121.5045 117.2032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 9 9 9 5 5 10 10 11 11 9 9 9 11 11 11 9 9 9 10 10 10 39 39 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 2 2 29 29 30 30 2 2 31 31 32 32 10 10 10 16 16 16 10 10 14 14 11 11 11 17 17 17 11 11 15 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 9 9 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 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 15 15 15 15 15 15 17 17 17 4 18 19 2 3 1 3 1 3 12 29 30 12 29 30 13 31 32 13 31 32 1 2 1 18 19 1 18 19 1 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 14 16 14 16 14 16 15 17 15 17 15 17 33 34 35 33 34 35 40 41 40 41 36 37 38 36 37 38 42 43 42 174.4105 -65.1388 54.2839 -177.7967 2.3128 -178.9186 0.9796 6.3303 -173.7715 108.5722 -12.9205 -128.6154 -76.4019 162.1054 46.4105 92.9914 -29.9488 -145.0606 -81.8137 155.246 40.1343 2.1061 -177.7725 -61.8265 178.3671 57.9256 59.5424 -60.264 179.2945 178.8718 59.0654 -61.3761 -61.6912 178.6568 58.2407 177.0156 57.3636 -63.0525 55.9909 -63.6611 175.9228 59.152 178.8898 -61.0144 -179.7435 -60.0056 60.0902 -58.6446 61.0932 -178.811 -60.849 179.6242 60.2097 179.944 60.4172 -58.9972 58.668 -60.8588 179.7268 168.5716 -12.7028 -71.1703 107.5553 45.8093 -135.4651 171.8232 -8.7691 -65.0215 114.3862 50.5257 -130.0666 177.6159 57.1263 -61.3695 -1.1119 -121.6015 119.9026 0.2133 -178.6509 178.8268 -0.0375 177.781 57.1769 -61.3648 -1.6259 -122.23 119.2282 0.2053 -179.4545 179.5606 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.16259999999988 AuxInfo=1/0/N:16,14,17,15,6,7,8,10,11,5,12,13,9,4,3,2,1/E:(1,3)(2,4)(5,6,7)(8,9)(11,12)/CRV:1.3,3.3,11.3,12.3,13.3,15.2/rA:43ONN2CCCCCC3CCC3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s4;s1s2s3;s2;s2;s10;s11;s12;s13;s12;s13;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;s11;s11;s14;s14;s14;s15;s15;s15;s3;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.279616 0.000000 2.422497 2.395177 0.000000 2.388793 4.589486 4.395185 0.000000 1.455263 3.620759 2.898195 1.554676 0.000000 2.864272 4.603795 4.913143 1.534590 2.521937 0.000000 2.806434 4.857633 5.032641 1.535567 2.523314 2.520769 0.000000 3.737749 5.970496 5.324596 1.539583 2.491696 2.519863 2.520605 0.000000 1.403676 1.413498 1.295399 3.707805 2.447720 4.062629 4.178633 4.920169 0.000000 3.650087 1.490709 2.862838 6.016407 4.906602 6.079408 6.244948 7.342364 2.477748 0.000000 2.589749 1.492732 3.704195 4.539369 4.028156 4.400534 4.439532 6.055624 2.495575 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5.258362 7.057563 6.169219 8.568787 6.779070 6.412795 6.751065 2.582517 3.814801 4.377808 3.793199 3.836303 0.000000 3.922266 5.955568 6.173233 2.194273 3.502311 2.788697 1.105721 2.790416 5.313696 7.403135 5.589731 8.029455 6.122660 9.538846 6.443099 7.501531 6.691472 3.796932 4.355821 3.793881 2.556721 3.184729 1.789629 0.000000 2.575412 4.304452 4.907349 2.199914 2.799432 2.797155 1.103610 3.506879 3.873222 5.735606 3.888481 6.289699 4.632787 7.794772 5.063168 5.769495 5.362389 3.160217 3.813061 3.828148 3.116046 2.625348 1.788392 1.792316 0.000000 4.109787 6.345177 5.336647 2.212395 2.756774 3.516500 2.790629 1.106824 5.146011 7.590710 6.695045 8.352662 7.345418 9.786123 8.207527 7.991553 7.474578 2.518306 3.117283 3.794516 3.830127 4.376723 2.579738 3.144344 3.805733 0.000000 4.625314 6.923315 6.335026 2.192625 3.469078 2.784380 2.785553 1.105287 5.887877 8.294202 6.955834 9.185663 7.304230 10.643029 7.931011 8.886217 7.418305 3.747255 3.753619 3.097425 2.607257 3.815068 3.134969 2.581695 3.804410 1.786609 0.000000 4.116881 6.311590 5.265945 2.211459 2.750302 2.794655 3.514377 1.106817 5.107146 7.538980 6.656431 8.576717 6.961302 9.941642 7.871017 8.485431 6.800849 3.081917 2.527640 2.559606 3.184034 3.795506 3.808794 3.810853 4.375830 1.793122 1.786012 0.000000 3.878287 2.081144 2.271920 6.241378 4.873521 6.519013 6.709780 7.353330 2.482335 1.106723 3.400313 2.161582 4.104092 2.894606 5.503505 3.167682 3.970855 5.032662 4.844639 6.559344 7.573377 5.946160 6.839918 7.752609 6.194725 7.486175 8.324708 7.363356 0.000000 4.325916 2.110053 3.638689 6.715847 5.609293 6.665131 7.047852 8.036000 3.231844 1.110614 2.689924 2.162344 2.996275 2.699178 4.195614 3.319751 2.999828 6.011018 5.675614 6.783974 7.620613 5.851433 7.376536 7.981185 6.322555 8.344093 8.880244 8.117335 1.786845 0.000000 2.259715 2.106904 3.952435 4.028675 3.637059 4.031323 3.792319 5.563439 2.653369 3.402878 1.104876 4.014698 2.157072 5.405155 2.841114 3.846932 3.203118 4.183951 4.313447 4.698506 4.724938 3.150652 4.302479 4.554997 2.834291 5.949168 6.131821 6.058725 4.182105 3.748026 0.000000 3.627898 2.091202 4.419497 5.730359 5.093049 5.714157 5.504453 7.239318 3.326493 2.628561 1.109478 2.867792 2.162224 4.034051 2.733800 2.905231 3.292990 5.513267 5.637577 6.257060 6.437517 4.775547 5.880657 6.283807 4.525946 7.556636 7.872331 7.665061 3.685180 2.733035 1.773784 0.000000 6.789675 4.702991 5.714620 9.178569 7.981578 9.583443 9.087961 10.418831 5.644756 3.514523 5.274783 2.180868 6.191487 1.102970 6.985755 2.664810 6.635782 7.908527 8.302002 9.909830 10.505868 8.850491 9.022372 10.074842 8.322440 10.385733 11.309404 10.692972 3.865704 3.745792 6.041436 4.625662 0.000000 6.323224 4.231606 4.780165 8.741116 7.403350 9.076847 8.953837 9.890290 4.991023 2.807195 5.144866 2.175042 5.873614 1.108150 6.945613 3.260464 5.956131 7.395527 7.493562 9.211473 10.086459 8.409232 8.955308 9.992196 8.304874 9.909972 10.852950 9.985773 2.711502 2.970867 6.027097 4.830351 1.788928 0.000000 6.436845 4.148404 5.497531 8.878116 7.732335 9.000930 8.955484 10.200731 5.288974 2.845107 4.563946 2.179489 5.085876 1.108277 5.862211 3.255233 5.359577 7.903616 7.924833 9.227727 9.921918 8.169255 9.103928 9.904230 8.143661 10.353751 11.061475 10.379528 3.338158 2.538157 5.537300 3.995264 1.791572 1.777700 0.000000 5.360074 4.713009 6.685693 6.594749 6.534700 5.653574 6.695701 8.040199 5.565754 5.359049 3.518402 6.214061 2.181076 7.014330 1.102939 6.623834 2.666985 7.434476 6.760658 5.956440 6.026885 4.573620 7.563128 7.054750 5.839740 8.796682 8.362554 8.265662 6.170053 4.796114 3.826803 3.770364 7.793999 7.630673 6.508458 0.000000 4.492035 4.228681 6.250380 5.565105 5.670345 4.855022 5.326589 7.067947 4.981499 5.189886 2.813779 5.845051 2.177313 6.914550 1.108364 5.892145 3.266684 6.466454 6.165262 5.462604 5.152763 3.779155 6.144355 5.642689 4.370306 7.728366 7.334826 7.507330 6.083219 4.973058 2.648861 3.034386 7.567204 7.642215 6.634026 1.789170 0.000000 5.280347 4.174290 6.458543 6.881641 6.649924 6.299752 6.696213 8.419192 5.303605 4.646505 2.848410 5.102259 2.179370 5.865446 1.108317 5.353088 3.252263 7.354798 7.070688 6.788715 6.759672 5.201893 7.377628 7.171435 5.685604 8.997100 8.827700 8.793470 5.648445 4.171510 3.263084 2.568936 6.481438 6.663001 5.374543 1.790332 1.777603 0.000000 2.645211 3.267941 1.030472 4.064814 2.526050 4.819690 4.896113 4.672368 1.990612 3.831883 4.503478 4.747546 5.297245 5.883885 6.717511 4.953901 5.096126 2.369089 2.275776 4.742753 5.884171 4.812923 4.845951 5.944690 4.928452 4.620677 5.757264 4.558991 3.262087 4.654180 4.554418 5.278355 6.633193 5.693261 6.507404 7.373862 6.866121 7.267008 0.000000 3.747723 2.575926 3.746780 5.846892 4.886969 6.493116 5.476475 7.102350 3.151765 2.779808 2.988372 2.140513 4.483347 3.528260 5.327673 1.095657 5.295719 4.740569 5.564820 7.066338 7.311985 5.891460 5.335511 6.443297 4.732427 7.021759 7.893582 7.606622 3.405857 3.664828 3.123077 2.661148 3.758132 4.181982 4.187927 6.371552 5.413766 5.203753 4.469806 0.000000 5.567377 4.010789 5.101576 7.712595 6.695303 8.342750 7.309147 8.935168 4.767630 3.542804 4.407958 2.144508 5.741352 2.775852 6.449553 1.095921 6.525525 6.474791 7.296240 8.882826 9.163288 7.694959 7.097231 8.250304 6.546200 8.790757 9.742919 9.415510 4.107647 4.231589 4.766906 3.741003 2.451547 3.556850 3.543242 7.460729 6.683150 6.044024 5.882701 1.871720 0.000000 3.427434 2.572664 3.553193 5.260315 4.434766 4.741302 6.000810 6.499227 2.941656 3.026379 2.780344 4.496299 2.141662 5.344778 3.530019 5.298805 1.095534 5.243906 4.209851 4.596239 5.671189 3.969485 6.631837 6.783809 5.469685 7.096707 7.235836 6.387636 3.228997 2.679280 3.473245 3.621133 6.381985 5.467458 5.191127 3.760364 4.190824 4.183794 4.237215 5.121384 6.362795 0.000000 4.703799 4.013724 5.373246 6.127071 5.705091 5.196166 6.754514 7.409126 4.582867 4.483281 3.544102 5.775561 2.144215 6.496968 2.777570 6.533454 1.095953 6.652448 5.545093 5.075301 5.870422 4.282011 7.575223 7.317557 6.134402 8.176530 7.936252 7.329203 4.915114 3.847626 4.136268 4.209457 7.491133 6.771970 6.074276 2.454599 3.565676 3.538098 6.012102 6.363133 7.532235 1.870577 0.000000 0.6357453 0.2539634 0.2126560 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= 216 216 217 217 217 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 11935 NPrTT= 59088 LenC2= 10814 LenP2D= 34162. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 2.11D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 217 218 218 218 218 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -732.256995908769 -732.344020383604 -0.087024474835 -732.614861125465 -0.270840741861 -731.601221063943 1.013640061522 -732.612776708288 -1.011555644345 -732.729530232182 -0.116753523894 -732.730319217018 -0.000788984836 -732.730590493627 -0.000271276608 -732.730654323639 -0.000063830013 -732.730657635942 -0.000003312303 -732.730753258142 -0.000095622200 -732.730753765341 -0.000000507199 -732.730753647292 0.000000118049 -732.730753846516 -0.000000199225 -732.730753861132 -0.000000014616 -732.730753861609 -0.000000000477 -732.730753861720 -0.000000000111 -732.730753861718 0.000000000002 -732.730753862 18 7.295942327411e+02 -4.318350462296e+03 1.548945410470e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081705. IVT= 169152 IEndB= 169152 NGot= 939524096 MDV= 632987064 LenX= 632987064 LenY= 632937339 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.03019487e-01 1.33861068e-01 -4.92193088e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001371836 0.003014372 0.000123140 0.001887275 -0.023823603 -0.011874734 0.021289920 0.006436986 0.004875670 -0.000925538 -0.009967206 0.006567686 -0.002939269 0.005595926 -0.009132289 0.008597476 0.004883414 -0.000855149 0.004983948 0.002071934 -0.002774480 -0.002813250 0.001346360 -0.001318106 0.004148377 0.014459672 0.000253791 0.000950197 0.004426965 0.024707059 -0.009788306 0.000986197 -0.007414795 -0.000272200 0.018487440 0.000521752 0.012217975 -0.006225416 -0.012186410 0.005096619 0.000151672 -0.010855172 0.006340176 0.008854132 0.006451325 -0.002298282 -0.025576877 0.007269656 -0.021623715 0.004969273 0.004043424 -0.004669719 -0.005705557 0.000760427 -0.002747977 -0.001073907 0.004389753 -0.001909262 -0.000900387 0.008231099 -0.006412281 0.002227041 -0.004458751 -0.007352737 -0.005943911 0.000192662 -0.000312220 -0.008008490 -0.001515831 -0.006604098 0.003543719 -0.001915753 0.002607578 0.002054761 -0.001164697 0.001510570 -0.007555628 -0.002612297 -0.004573847 0.003274463 -0.003105746 -0.000063139 0.000366515 0.008080640 -0.004813571 0.003066614 -0.009983838 -0.001422652 -0.010184939 -0.001319323 0.010397343 0.002251383 0.009208876 -0.005819473 0.001095165 0.008095098 0.001653836 -0.003666451 -0.002707584 0.003618934 0.005469870 0.002624743 0.003800722 0.002328372 -0.001664474 -0.001506982 0.004075228 0.001462557 0.003599259 -0.000834547 -0.006360472 0.001791790 0.002334535 -0.001437729 -0.012721179 -0.008557396 0.000170797 -0.004619570 0.001211909 0.008316991 0.007614899 -0.003361963 -0.013420777 0.001916520 -0.001372721 -0.003601680 0.003557687 0.013775082 0.005332939 0.025576877 0.007385317 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -732.764547603525 -732.764576327834 -0.000028724309 -732.764575180520 0.000001147314 -732.764576500934 -0.000001320414 -732.764576529238 -0.000000028304 -732.764576532527 -0.000000003289 -732.764576533120 -0.000000000593 -732.764576533137 -0.000000000016 -732.764576533 8 7.288866084564e+02 -4.260895135544e+03 1.520660014436e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081705. IVT= 169152 IEndB= 169152 NGot= 939524096 MDV= 632987064 LenX= 632987064 LenY= 632937339 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.786830 -14.014611 -13.953425 -10.005547 -9.951745 -9.926395 -9.920687 -9.917705 -9.909395 -9.904947 -9.890841 -9.888579 -9.885757 -9.880681 -9.878823 -9.878263 -9.874133 -0.972326 -0.862166 -0.786801 -0.746472 -0.727446 -0.713461 -0.645613 -0.632802 -0.618863 -0.614059 -0.613602 -0.609239 -0.597396 -0.514758 -0.492955 -0.480945 -0.464902 -0.452909 -0.438175 -0.430096 -0.419167 -0.409830 -0.405169 -0.393684 -0.382939 -0.377286 -0.376290 -0.373422 -0.359211 -0.347476 -0.341284 -0.339841 -0.333684 -0.329474 -0.327213 -0.319839 -0.317459 -0.315979 -0.311070 -0.301881 -0.297396 -0.287025 -0.283920 -0.279198 -0.224147 -0.214643 -0.206377 -0.198227 -0.175517 -0.012984 -0.006751 0.019049 0.052268 0.068775 0.078292 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2.574162 2.586619 2.613312 2.652717 2.598710 2.597363 2.695203 2.688325 2.715705 2.646760 2.679718 2.733428 2.745239 2.723156 2.849745 2.613314 2.624047 2.694259 2.642367 2.756923 3.139317 3.744874 3.302080 3.046308 3.899743 5.346049 57.403057 57.403697 57.398626 57.405311 57.392649 57.393865 57.392515 57.398369 57.398454 57.398464 57.401792 57.379421 57.392396 57.392145 80.069420 80.070650 105.844300 7.288866084564D+02 PT7969.200S 2017-12-16T14:01:27.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.312944 -0.115200 -0.410243 0.262847 -0.317633 -0.720748 -0.722392 -0.733960 0.257903 -0.558211 -0.556215 0.573427 0.608779 -0.828435 -0.825321 -0.743724 -0.725418 0.216996 0.219438 0.211674 0.217338 0.234328 0.209945 0.214505 0.239114 0.214657 0.223332 0.214529 0.267509 0.192344 0.266482 0.195414 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28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.78683 -14.01461 -13.95342 -10.00555 -9.95175 -9.92640 -9.92069 -9.91770 -9.90940 -9.90495 -9.89084 -9.88858 -9.88576 -9.88068 -9.87882 -9.87826 -9.87413 -0.97233 -0.86217 -0.78680 -0.74647 -0.72745 -0.71346 -0.64561 -0.63280 -0.61886 -0.61406 -0.61360 -0.60924 -0.59740 -0.51476 -0.49295 -0.48095 -0.46490 -0.45291 -0.43818 -0.43010 -0.41917 -0.40983 -0.40517 -0.39368 -0.38294 -0.37729 -0.37629 -0.37342 -0.35921 -0.34748 -0.34128 -0.33984 -0.33368 -0.32947 -0.32721 -0.31984 -0.31746 -0.31598 -0.31107 -0.30188 -0.29740 -0.28703 -0.28392 -0.27920 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1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13234 0.85937 0.94239 0.90296 0.96891 1.24544 1.21564 0.18630 0.43085 0.42317 1.15908 0.83121 0.80811 0.71223 0.94834 1.07652 1.07829 0.08727 0.26010 0.22411 1.15967 0.83055 0.87156 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0.23218 0.19071 0.21129 1.17440 0.81424 0.74463 0.62307 0.93440 0.81815 0.87563 0.28164 0.24677 0.19967 1.17440 0.81424 0.74501 0.62530 0.77209 0.93054 0.92464 0.30178 0.28169 0.14508 0.51415 0.27124 0.51364 0.27253 0.51100 0.28678 0.51096 0.28274 0.50847 0.24637 0.51108 0.28470 0.51088 0.28075 0.50983 0.25799 0.51064 0.27917 0.50995 0.26939 0.51061 0.27910 0.50079 0.21374 0.51071 0.27273 0.50813 0.24148 0.50975 0.26378 0.51020 0.26053 0.50723 0.26441 0.50781 0.27191 0.50996 0.25866 0.50759 0.27024 0.50742 0.26893 0.50271 0.24374 0.51198 0.26216 0.51334 0.27185 0.51180 0.25554 0.51319 0.26964 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.307378 -0.185263 -0.436726 0.226213 -0.287568 -0.702120 -0.700145 -0.712700 0.269184 -0.483072 -0.479217 0.506546 0.500145 -0.815887 -0.810659 -0.712614 -0.714773 0.214614 0.213825 0.202219 0.206304 0.245153 0.204211 0.208375 0.232182 0.210187 0.220659 0.210290 0.285463 0.216561 0.250389 0.226465 0.229270 0.228358 0.220276 0.231388 0.222171 0.223651 0.253542 0.225855 0.214806 0.232653 0.217163 0.00000 -6.33955992e-01 3.49873333e-01 -4.28412447e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6114 0.8893 -1.0889 2.1385 -96.6520 -105.8503 -107.6054 6.1129 -2.8916 -0.4533 6.7172 -2.4811 -4.2361 6.1129 -2.8916 -0.4533 35.6050 16.5509 -3.5694 -3.1140 -8.8187 2.9978 0.9730 5.8176 -6.4426 8.5202 -4946.6644 -1723.1374 -789.6451 -182.4469 29.9530 -107.0976 107.8303 -22.0610 107.4010 -1172.0481 -972.5150 -415.5754 35.9451 -27.2766 -46.7469 0 -732.7645765 7.367E-9 2.49E-5 4.9940848,-1.8446291,-3.1494557,4.5447833,-2.149848,-0.3369868 C01 [X(C14H26N2O1)] -0.633956 0.3498733 -0.4284124 @ 0.000053233 0.000071191 -0.000022946 0.000094127 0.000009073 0.000024614 0.000038317 0.000030659 -0.000015765 0.000001153 0.000004833 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0.000013549 0.000010296 0.000042387 0.000012089 0.000004768 -0.000003000 -0.000004787 -0.000012155 -0.000008394 -0.000002767 0.000015841 0.000014607 0.000012591 0.000011279 -0.000014756 0.000002225 0.000002125 0.000007388 -0.000005230 -0.000008056 -0.000017108 -0.000014578 0.000006319 0.000001689 -0.000017068 0.000002002 -0.000000872 -0.000010839 0.000019709 0.000004530 0.000031808 -0.000008090 -0.000004093 0.000009411 -0.000020919 0.000015463 -0.000010546 0.000027778 0.000006581 212.16259999999988 AuxInfo=1/0/N:16,14,17,15,6,7,8,10,11,5,12,13,9,4,3,2,1/E:(1,3)(2,4)(5,6,7)(8,9)(11,12)/CRV:1.3,3.3,11.3,12.3,13.3,15.2/rA:43ONN2CCCCCC3CCC3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s4;s1s2s3;s2;s2;s10;s11;s12;s13;s12;s13;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;s11;s11;s14;s14;s14;s15;s15;s15;s3;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000236144 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C14H26N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.16259999999988 0 1 AuxInfo=1/0/N:16,14,17,15,6,7,8,10,11,5,12,13,9,4,3,2,1/E:(1,3)(2,4)(5,6,7)(8,9)(11,12)/CRV:1.3,3.3,11.3,12.3,13.3,15.2/rA:43ONN2CCCCCC3CCC3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s4;s1s2s3;s2;s2;s10;s11;s12;s13;s12;s13;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;s11;s11;s14;s14;s14;s15;s15;s15;s3;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1563.inp" -scrdir="/scratch/" chk=000236144-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 000236144 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000190 0.000062 0.069923 0.026378 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.669084e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1278.5839278430 222 512 222 66 66 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 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.16259999999988 AuxInfo=1/0/N:16,14,17,15,6,7,8,10,11,5,12,13,9,4,3,2,1/E:(1,3)(2,4)(5,6,7)(8,9)(11,12)/CRV:1.3,3.3,11.3,12.3,13.3,15.2/rA:43ONN2CCCCCC3CCC3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s4;s1s2s3;s2;s2;s10;s11;s12;s13;s12;s13;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;s11;s11;s14;s14;s14;s15;s15;s15;s3;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.304293 0.000000 2.456086 2.362855 0.000000 2.449472 4.738551 4.419459 0.000000 1.471879 3.664034 2.905523 1.546044 0.000000 2.930303 4.922441 5.002712 1.550578 2.532297 0.000000 2.912233 4.979899 5.102192 1.550446 2.537092 2.542758 0.000000 3.794510 6.087549 5.294767 1.551939 2.494388 2.539412 2.537374 0.000000 1.422729 1.390798 1.309642 3.774368 2.465098 4.206745 4.268757 4.955294 0.000000 3.685453 1.470455 2.802743 6.130683 4.922109 6.321733 6.405095 7.401476 2.464675 0.000000 2.683388 1.468566 3.714506 4.796874 4.149062 4.705087 4.780748 6.301325 2.513743 2.516954 0.000000 4.623201 2.534635 3.781023 7.033809 5.858187 7.406337 7.030116 8.306473 3.505502 1.529120 3.263452 0.000000 3.481673 2.541986 4.548080 5.260963 4.806551 4.704028 5.469549 6.746128 3.435527 3.323270 1.532153 4.331878 0.000000 6.055598 3.874019 4.917653 8.489453 7.264709 8.796011 8.541317 9.740006 4.847310 2.555779 4.538810 1.517927 5.341574 0.000000 4.621195 3.884137 5.997978 6.039966 5.899160 5.318636 5.997986 7.549527 4.812986 4.608872 2.559769 5.344405 1.518174 6.260607 0.000000 4.561351 2.917746 4.120578 6.800622 5.743144 7.361877 6.527813 8.057927 3.710006 2.538745 3.425047 1.357349 4.777011 2.526858 5.626312 0.000000 3.759279 2.919693 4.398544 5.456861 4.883107 4.753446 6.018267 6.804320 3.542495 3.489247 2.539241 4.797533 1.357200 5.653098 2.528130 5.501773 0.000000 2.117263 4.043523 2.928811 2.195341 1.110434 3.504848 2.788038 2.724207 2.783092 5.167579 4.702029 5.891402 5.597175 7.294957 6.708062 5.620466 5.758320 0.000000 2.118689 3.975654 2.810051 2.191212 1.110429 2.757819 3.505864 2.739114 2.705657 5.080499 4.622036 6.197157 5.050732 7.494881 6.256685 6.297181 4.820746 1.808708 0.000000 3.354710 5.218253 5.003861 2.204762 2.803181 1.106737 3.514214 2.763647 4.410121 6.507278 5.182038 7.735252 5.008984 9.046880 5.758354 7.854292 4.749615 3.813698 2.568408 0.000000 3.921417 5.886334 6.086419 2.196008 3.499814 1.105752 2.769277 2.816237 5.251286 7.311226 5.494313 8.342348 5.410904 9.748431 5.770855 8.221327 5.545168 4.359401 3.783168 1.789025 0.000000 2.571388 4.208939 4.763378 2.200183 2.771035 1.103766 2.821590 3.507558 3.770248 5.609704 3.778423 6.693450 3.656558 8.053435 4.214890 6.703074 3.818666 3.802625 3.085603 1.787299 1.794594 0.000000 3.292454 5.268039 5.137824 2.206521 2.790747 3.515964 1.106717 2.784562 4.472203 6.601405 5.258362 7.057563 6.169219 8.568787 6.779070 6.412795 6.751065 2.582517 3.814801 4.377809 3.793198 3.836303 0.000000 3.922266 5.955568 6.173233 2.194273 3.502310 2.788696 1.105721 2.790416 5.313695 7.403135 5.589731 8.029454 6.122659 9.538845 6.443099 7.501531 6.691471 3.796932 4.355821 3.793882 2.556721 3.184729 1.789629 0.000000 2.575412 4.304452 4.907348 2.199914 2.799431 2.797155 1.103610 3.506879 3.873221 5.735606 3.888480 6.289699 4.632786 7.794772 5.063167 5.769494 5.362388 3.160217 3.813061 3.828148 3.116045 2.625348 1.788392 1.792316 0.000000 4.109787 6.345177 5.336647 2.212395 2.756774 3.516500 2.790629 1.106825 5.146011 7.590710 6.695045 8.352662 7.345418 9.786123 8.207527 7.991553 7.474578 2.518306 3.117284 3.794516 3.830127 4.376723 2.579738 3.144344 3.805733 0.000000 4.625314 6.923315 6.335026 2.192625 3.469077 2.784380 2.785554 1.105287 5.887877 8.294202 6.955834 9.185663 7.304230 10.643029 7.931011 8.886217 7.418305 3.747255 3.753620 3.097425 2.607257 3.815068 3.134969 2.581696 3.804410 1.786610 0.000000 4.116881 6.311590 5.265944 2.211459 2.750302 2.794655 3.514377 1.106818 5.107146 7.538979 6.656431 8.576716 6.961302 9.941642 7.871017 8.485430 6.800849 3.081917 2.527640 2.559606 3.184034 3.795506 3.808794 3.810853 4.375830 1.793123 1.786013 0.000000 3.878287 2.081144 2.271920 6.241378 4.873522 6.519013 6.709780 7.353331 2.482336 1.106724 3.400314 2.161582 4.104093 2.894606 5.503505 3.167682 3.970855 5.032662 4.844639 6.559343 7.573376 5.946160 6.839918 7.752608 6.194725 7.486175 8.324709 7.363356 0.000000 4.325915 2.110053 3.638689 6.715847 5.609293 6.665131 7.047851 8.036000 3.231844 1.110614 2.689924 2.162343 2.996274 2.699178 4.195614 3.319751 2.999827 6.011017 5.675614 6.783974 7.620612 5.851432 7.376536 7.981184 6.322554 8.344093 8.880244 8.117334 1.786845 0.000000 2.259716 2.106904 3.952436 4.028676 3.637059 4.031324 3.792319 5.563439 2.653369 3.402878 1.104876 4.014698 2.157072 5.405156 2.841114 3.846932 3.203118 4.183951 4.313447 4.698506 4.724938 3.150653 4.302479 4.554997 2.834291 5.949168 6.131821 6.058725 4.182105 3.748025 0.000000 3.627898 2.091201 4.419498 5.730359 5.093049 5.714157 5.504453 7.239318 3.326493 2.628561 1.109478 2.867791 2.162224 4.034051 2.733801 2.905231 3.292990 5.513266 5.637577 6.257060 6.437517 4.775548 5.880657 6.283807 4.525946 7.556636 7.872331 7.665061 3.685180 2.733034 1.773784 0.000000 6.789675 4.702991 5.714620 9.178569 7.981578 9.583443 9.087961 10.418831 5.644757 3.514524 5.274783 2.180868 6.191487 1.102970 6.985755 2.664810 6.635782 7.908527 8.302002 9.909830 10.505867 8.850491 9.022372 10.074841 8.322439 10.385734 11.309404 10.692972 3.865704 3.745792 6.041436 4.625661 0.000000 6.323223 4.231606 4.780165 8.741116 7.403350 9.076847 8.953836 9.890290 4.991023 2.807195 5.144866 2.175041 5.873614 1.108149 6.945613 3.260464 5.956130 7.395526 7.493561 9.211472 10.086458 8.409232 8.955308 9.992195 8.304873 9.909972 10.852950 9.985773 2.711502 2.970867 6.027096 4.830350 1.788928 0.000000 6.436846 4.148404 5.497532 8.878117 7.732336 9.000930 8.955485 10.200732 5.288975 2.845107 4.563946 2.179489 5.085877 1.108278 5.862211 3.255234 5.359577 7.903616 7.924833 9.227727 9.921918 8.169255 9.103929 9.904230 8.143661 10.353752 11.061476 10.379529 3.338158 2.538158 5.537300 3.995264 1.791572 1.777700 0.000000 5.360074 4.713009 6.685694 6.594749 6.534700 5.653574 6.695701 8.040199 5.565754 5.359050 3.518403 6.214061 2.181077 7.014330 1.102939 6.623834 2.666985 7.434476 6.760658 5.956440 6.026884 4.573620 7.563128 7.054749 5.839740 8.796682 8.362554 8.265662 6.170054 4.796114 3.826803 3.770364 7.793999 7.630673 6.508459 0.000000 4.492035 4.228681 6.250380 5.565105 5.670346 4.855022 5.326589 7.067947 4.981499 5.189887 2.813779 5.845052 2.177313 6.914551 1.108364 5.892146 3.266683 6.466454 6.165262 5.462604 5.152763 3.779155 6.144355 5.642689 4.370306 7.728367 7.334826 7.507330 6.083220 4.973058 2.648861 3.034386 7.567204 7.642214 6.634027 1.789170 0.000000 5.280346 4.174289 6.458543 6.881641 6.649923 6.299752 6.696212 8.419192 5.303605 4.646505 2.848410 5.102259 2.179370 5.865446 1.108317 5.353088 3.252262 7.354797 7.070688 6.788714 6.759672 5.201892 7.377628 7.171434 5.685603 8.997100 8.827700 8.793470 5.648446 4.171509 3.263083 2.568936 6.481438 6.663000 5.374543 1.790332 1.777603 0.000000 2.645211 3.267942 1.030472 4.064814 2.526051 4.819690 4.896113 4.672368 1.990613 3.831883 4.503478 4.747547 5.297245 5.883885 6.717511 4.953900 5.096126 2.369090 2.275776 4.742753 5.884170 4.812923 4.845951 5.944690 4.928452 4.620678 5.757264 4.558990 3.262087 4.654180 4.554418 5.278355 6.633193 5.693261 6.507405 7.373862 6.866121 7.267008 0.000000 3.747723 2.575926 3.746781 5.846892 4.886969 6.493116 5.476475 7.102350 3.151765 2.779808 2.988372 2.140514 4.483347 3.528260 5.327673 1.095657 5.295718 4.740569 5.564819 7.066337 7.311984 5.891459 5.335510 6.443296 4.732426 7.021759 7.893582 7.606622 3.405857 3.664828 3.123076 2.661147 3.758132 4.181982 4.187928 6.371552 5.413766 5.203753 4.469806 0.000000 5.567377 4.010790 5.101576 7.712595 6.695303 8.342750 7.309147 8.935168 4.767630 3.542804 4.407958 2.144509 5.741352 2.775852 6.449554 1.095921 6.525524 6.474791 7.296239 8.882826 9.163288 7.694958 7.097232 8.250303 6.546200 8.790757 9.742919 9.415510 4.107647 4.231589 4.766906 3.741003 2.451547 3.556850 3.543243 7.460730 6.683151 6.044024 5.882701 1.871721 0.000000 3.427434 2.572664 3.553194 5.260315 4.434766 4.741302 6.000810 6.499227 2.941656 3.026378 2.780344 4.496298 2.141662 5.344778 3.530019 5.298805 1.095534 5.243906 4.209850 4.596239 5.671188 3.969485 6.631837 6.783808 5.469684 7.096707 7.235836 6.387636 3.228997 2.679279 3.473245 3.621133 6.381984 5.467458 5.191128 3.760364 4.190824 4.183794 4.237215 5.121384 6.362795 0.000000 4.703799 4.013724 5.373247 6.127071 5.705091 5.196166 6.754514 7.409126 4.582867 4.483281 3.544102 5.775561 2.144215 6.496969 2.777570 6.533455 1.095953 6.652448 5.545093 5.075301 5.870422 4.282011 7.575224 7.317557 6.134402 8.176531 7.936253 7.329203 4.915114 3.847626 4.136269 4.209457 7.491133 6.771970 6.074277 2.454600 3.565676 3.538098 6.012102 6.363133 7.532235 1.870577 0.000000 C14H26N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.16259999999988 AuxInfo=1/0/N:16,14,17,15,6,7,8,10,11,5,12,13,9,4,3,2,1/E:(1,3)(2,4)(5,6,7)(8,9)(11,12)/CRV:1.3,3.3,11.3,12.3,13.3,15.2/rA:43ONN2CCCCCC3CCC3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s4;s1s2s3;s2;s2;s10;s11;s12;s13;s12;s13;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;s11;s11;s14;s14;s14;s15;s15;s15;s3;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6357453 0.2539634 0.2126560 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= 11935 NPrTT= 59088 LenC2= 10814 LenP2D= 34162. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 2.11D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 217 218 218 218 218 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -732.302666422085 -732.377058686298 -0.074392264213 -732.653466907873 -0.276408221575 -731.715351217924 0.938115689949 -732.659875206291 -0.944523988367 -732.763410988063 -0.103535781773 -732.764370699317 -0.000959711254 -732.764553166138 -0.000182466820 -732.764578773438 -0.000025607301 -732.764609086470 -0.000030313032 -732.764608456464 0.000000630006 -732.764609493806 -0.000001037341 -732.764609508298 -0.000000014492 -732.764609535515 -0.000000027217 -732.764609537531 -0.000000002016 -732.764609537581 -0.000000000050 -732.764609537597 -0.000000000016 -732.764609538 17 7.288863893836e+02 -4.260894423332e+03 1.520659496568e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082081. IVT= 169528 IEndB= 169528 NGot= 939524096 MDV= 632986688 LenX= 632986688 LenY= 632936963 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= 24753 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523440 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311925001. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 2.44D+02 7.02D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 5.82D+01 2.21D+00. 129 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 1.89D-01 5.63D-02. 129 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 3.24D-05 5.19D-04. 56 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 1.60D-09 3.80D-06. 3 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 4.88D-14 1.80D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 575 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.611 -2.285 158.694 0.952 1.960 161.535 257.298 -8.757 255.353 9.264 12.036 317.198 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3385.700S 2017-12-16T14:15:46.000+01:00 -18.78685 -14.01462 -13.95343 -10.00556 -9.95174 -9.92640 -9.92069 -9.91771 -9.90941 -9.90495 -9.89084 -9.88858 -9.88576 -9.88069 -9.87884 -9.87827 -9.87414 -0.97233 -0.86217 -0.78680 -0.74648 -0.72745 -0.71346 -0.64562 -0.63280 -0.61887 -0.61406 -0.61361 -0.60924 -0.59740 -0.51476 -0.49296 -0.48095 -0.46491 -0.45291 -0.43818 -0.43010 -0.41917 -0.40983 -0.40517 -0.39369 -0.38294 -0.37729 -0.37629 -0.37343 -0.35921 -0.34748 -0.34129 -0.33984 -0.33369 -0.32948 -0.32722 -0.31984 -0.31746 -0.31598 -0.31107 -0.30189 -0.29740 -0.28703 -0.28392 -0.27920 -0.22416 -0.21465 -0.20638 -0.19823 -0.17552 -0.01300 -0.00675 0.01905 0.05227 0.06877 0.07829 0.09499 0.09788 0.10427 0.11106 0.11623 0.11799 0.12083 0.12403 0.12889 0.13043 0.13632 0.14432 0.15224 0.15437 0.15943 0.16263 0.16457 0.16564 0.17120 0.17203 0.17621 0.18256 0.18777 0.18924 0.19537 0.19603 0.20064 0.20207 0.21210 0.21543 0.22613 0.22893 0.23622 0.24591 0.24737 0.25539 0.25699 0.26047 0.26682 0.27554 0.27855 0.28784 0.29007 0.29194 0.29402 0.30854 0.31353 0.32859 0.33988 0.35133 0.35529 0.36332 0.36431 0.36883 0.37831 0.38533 0.39283 0.39676 0.40202 0.40835 0.41628 0.42054 0.42764 0.43459 0.45280 0.46593 0.47536 0.49082 0.49266 0.50444 0.51576 0.52202 0.53286 0.53846 0.55249 0.55807 0.58233 0.58576 0.59338 0.60645 0.63706 0.66826 0.67447 0.68950 0.77867 0.78271 0.80418 0.81318 0.84644 0.85596 0.86661 0.88545 0.88982 0.91341 0.93065 0.94204 0.95042 0.96238 0.96631 0.98004 0.99635 1.02424 1.02743 1.04162 1.05197 1.06104 1.06926 1.07656 1.08965 1.09360 1.11229 1.12430 1.14703 1.15468 1.16388 1.17536 1.19132 1.19853 1.21450 1.22733 1.23255 1.25226 1.26742 1.27601 1.28155 1.29666 1.30977 1.33271 1.43754 1.45841 1.49709 1.53935 1.77323 22.39576 22.41160 22.42663 22.48918 22.59987 22.60528 22.62391 22.63842 22.64380 22.65175 22.67358 22.67765 22.70532 22.70938 31.52275 31.57063 41.54881 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.307439 -0.185160 -0.436618 0.225697 -0.286960 -0.701979 -0.700086 -0.712588 0.268801 -0.483121 -0.479209 0.506545 0.500189 -0.815858 -0.810650 -0.712658 -0.715050 0.214571 0.213728 0.202201 0.206286 0.245154 0.204200 0.208382 0.232208 0.210179 0.220642 0.210276 0.285489 0.216592 0.250419 0.226482 0.229268 0.228352 0.220279 0.231394 0.222177 0.223657 0.253543 0.225869 0.214819 0.232764 0.217215 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O N N C C C C C C C C C C C C C C -0.307439 -0.185160 -0.183075 0.225697 0.141339 -0.048339 -0.055296 -0.071491 0.268801 0.018960 -0.002308 0.506545 0.500189 -0.137960 -0.133423 -0.271971 -0.265070 0.00000 5.98464059e-01 4.85211601e-01 3.38304204e-01 1.87611011e+02 -2.28513639e+00 1.58694084e+02 9.52402002e-01 1.96010338e+00 1.61535070e+02 -9.9114 -6.2579 -0.0003 0.0005 0.0007 5.6101 17.6165 26.1720 34.6049 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.7521 26.0147 34.5939 45.8128 62.6629 69.2678 73.5453 78.7522 110.1759 134.5367 157.7893 170.2008 186.6054 197.8929 214.6849 229.8804 241.2216 251.2936 288.5343 306.3002 323.1783 338.9626 359.9952 379.1025 404.7997 411.0048 411.6986 415.0553 448.7997 462.3500 519.8250 594.8626 625.0618 629.5003 668.8825 691.7948 694.6461 746.4324 805.3074 829.8880 837.0049 909.9353 921.2542 923.7427 927.1521 932.1683 934.9286 940.5816 947.2461 948.0884 956.2686 962.1741 967.2477 1000.6728 1002.2540 1019.9111 1028.0848 1048.4983 1051.9892 1054.7525 1116.8760 1178.1802 1198.5146 1216.3322 1229.6125 1250.7246 1253.1622 1271.6264 1290.4909 1301.4434 1345.5870 1349.4199 1363.4423 1372.4781 1374.6088 1391.6869 1392.6745 1395.2828 1405.4210 1415.9112 1419.7397 1441.2897 1453.7092 1455.0744 1461.2126 1461.9382 1463.0246 1466.2087 1468.7708 1472.3202 1474.2653 1481.7674 1482.5790 1497.0158 1643.4134 1678.8916 1682.1533 2941.8609 2956.0742 2961.0035 2963.0963 2968.6849 2972.8468 2975.0011 2978.1462 3006.5403 3025.3769 3031.9711 3033.9380 3042.3788 3060.6628 3065.8052 3067.6886 3074.7892 3087.3684 3088.0711 3088.7812 3091.7663 3095.5377 3096.6105 3198.7026 3199.5662 3461.1750 2.9273 3.6870 3.3235 3.2973 3.2464 2.9899 5.5634 3.5532 2.8160 2.2671 1.0743 1.0582 1.2220 3.4356 3.0575 1.4582 1.0496 1.6666 3.2762 2.8968 2.1164 3.2410 2.5642 2.5550 2.0700 2.2383 2.1437 2.1632 2.2887 2.6623 3.8210 2.6228 1.2955 4.1702 4.0123 1.0477 1.1960 3.5124 4.0775 4.0042 3.4883 2.5269 2.0021 1.5490 1.7900 1.4968 1.5532 1.2642 1.2154 1.6773 1.6184 1.7257 1.5984 1.4324 1.4232 2.1594 1.7593 1.6480 1.4426 1.5858 2.1700 1.3304 2.2138 1.9529 2.2537 2.0416 2.2100 2.9417 1.9228 1.8375 1.3950 1.5713 1.5625 1.2102 1.2017 1.2241 1.2054 1.6678 1.3923 1.1947 1.2130 1.0749 1.1135 1.0506 1.0471 1.0799 1.0481 1.0522 1.0468 1.0592 1.0643 1.0656 1.0589 1.0686 6.2570 5.1402 5.0917 1.0543 1.0602 1.0385 1.0409 1.0353 1.0356 1.0642 1.0368 1.1079 1.0954 1.0966 1.0965 1.0947 1.1000 1.0994 1.0990 1.0984 1.0995 1.0979 1.0978 1.0988 1.0621 1.0623 1.1142 1.1142 1.0773 0.0004 0.0015 0.0023 0.0041 0.0075 0.0085 0.0177 0.0130 0.0201 0.0242 0.0158 0.0181 0.0251 0.0793 0.0830 0.0454 0.0360 0.0620 0.1607 0.1601 0.1302 0.2194 0.1958 0.2164 0.1999 0.2228 0.2141 0.2196 0.2716 0.3353 0.6083 0.5468 0.2982 0.9736 1.0577 0.2954 0.3400 1.1530 1.5580 1.6248 1.4399 1.2327 1.0011 0.7788 0.9066 0.7663 0.7999 0.6590 0.6425 0.8883 0.8719 0.9413 0.8811 0.8451 0.8423 1.3234 1.0956 1.0674 0.9406 1.0394 1.5949 1.0881 1.8736 1.7023 2.0076 1.8817 2.0449 2.8026 1.8867 1.8337 1.4882 1.6858 1.7114 1.3431 1.3379 1.3969 1.3774 1.9131 1.6203 1.4112 1.4405 1.3156 1.3865 1.3105 1.3172 1.3599 1.3218 1.3327 1.3306 1.3528 1.3628 1.3785 1.3713 1.4110 9.9565 8.5364 8.4888 5.3758 5.4585 5.3644 5.3847 5.3756 5.3927 5.5494 5.4182 5.9004 5.9072 5.9394 5.9468 5.9698 6.0710 6.0885 6.0935 6.1182 6.1746 6.1685 6.1707 6.1882 5.9964 6.0015 6.7170 6.7205 7.6041 0.0186 0.2959 0.0691 0.3340 0.5585 0.3998 1.2929 0.8109 2.7374 0.3065 0.2927 0.2108 0.1704 0.3513 1.1807 0.1661 0.1162 0.2925 3.0498 0.5605 0.2220 6.0744 8.5207 6.0132 0.8967 17.9828 6.3723 4.0572 1.4311 10.1497 3.5171 19.4954 61.7953 24.7083 3.4037 4.1117 3.8359 1.1952 19.4029 10.3527 6.2253 5.4906 1.4598 36.5745 1.5661 30.2680 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