Gaussian 09 GINC-KIMIK2035 CBGUSER 000208218 EM64L-G09RevD.01 10-Nov-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 288.2154999999998 0 1 AuxInfo=1/0/N:10,23,21,22,17,16,19,20,14,13,7,8,5,6,18,12,11,15,9,4,3,2,1/E:(3,4)(7,8)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:43O1O1NNCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s1s3;s4;s9;s11;s11;s12;s2s12;s13;s14s16;s15;s18;s18;s19;s20;s21s22;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s13;s14;s16;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26921.inp" -scrdir="/scratch/" chk=000208218.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 000208218 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 16 14 14 12 12 12 12 12 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 15.9949146 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 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 0 0 2 2 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R43 R44 R45 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 9 15 5 6 9 7 8 10 7 24 25 8 26 27 28 29 30 31 11 32 33 34 12 13 14 15 16 35 17 36 18 17 37 38 19 20 21 39 22 40 23 41 23 42 43 1.2251 1.2125 1.4879 1.4914 1.3959 1.5013 1.5018 1.4938 1.5422 1.1156 1.11 1.5419 1.1148 1.1132 1.1167 1.1107 1.1112 1.112 1.5053 1.1007 1.1016 1.1019 1.4 1.4008 1.4009 1.5077 1.3974 1.0911 1.3976 1.0904 1.4895 1.3991 1.0898 1.0898 1.4014 1.4041 1.3981 1.0982 1.3959 1.091 1.3981 1.0893 1.4002 1.0884 1.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 5 5 6 7 7 8 3 3 3 7 7 24 3 3 3 8 8 26 4 4 4 5 5 28 4 4 4 6 6 30 1 1 3 4 4 4 32 32 33 9 9 12 11 11 14 11 11 16 12 12 17 2 2 12 13 13 17 14 14 16 15 15 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 3 3 3 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 6 9 9 8 10 10 7 24 25 24 25 25 8 26 27 26 27 27 5 28 29 28 29 29 6 30 31 30 31 31 3 11 11 32 33 34 33 34 34 12 13 13 14 15 15 16 35 35 17 36 36 12 18 18 17 37 37 16 38 38 19 20 20 21 39 39 22 40 40 23 41 41 23 42 42 22 43 43 112.4781 122.735 118.3629 110.1861 110.062 110.1435 111.0061 107.3678 110.953 109.9485 110.1745 107.2791 110.9549 109.5805 107.688 110.2902 110.4263 107.8118 109.2468 113.2924 108.1132 110.0243 109.2804 106.7808 109.4394 108.0467 113.1448 109.1615 109.9329 107.0092 121.2002 120.9667 117.6021 114.9292 109.0544 108.9044 108.4288 108.256 106.9807 120.5302 119.223 120.1595 119.8542 121.7317 118.4075 119.8327 119.851 120.3153 119.9367 120.0179 120.0454 120.8826 123.0081 116.0747 120.0714 119.8985 120.0296 120.1448 119.8558 119.9992 120.8708 118.8725 120.2462 119.6379 120.2872 120.0539 119.8191 119.7264 120.4537 120.1461 119.6804 120.173 119.9511 120.0118 120.0356 120.1857 119.9548 119.8587 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 9 9 9 5 5 5 9 9 9 5 5 6 6 8 8 8 10 10 10 7 7 7 10 10 10 7 7 7 8 8 8 3 3 3 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 1 1 3 3 9 9 13 13 9 9 12 12 11 11 15 15 11 11 14 14 11 11 35 35 12 12 36 36 2 2 12 12 13 13 37 37 15 15 20 20 15 15 19 19 18 18 39 39 18 18 40 40 19 19 41 41 20 20 42 42 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 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 7 24 25 7 24 25 8 26 27 8 26 27 1 11 1 11 5 28 29 5 28 29 6 30 31 6 30 31 32 33 34 32 33 34 4 28 29 4 28 29 4 28 29 4 30 31 4 30 31 4 30 31 12 13 12 13 14 15 14 15 16 35 16 35 17 36 17 36 2 18 2 18 17 37 17 37 16 38 16 38 19 20 19 20 14 38 14 38 21 39 21 39 22 40 22 40 23 41 23 41 23 42 23 42 22 43 22 43 21 43 21 43 54.5088 -65.6911 177.3715 -96.7942 143.0059 26.0685 -54.2402 -176.269 66.7168 98.4361 -23.5927 -140.607 164.368 -21.1035 14.6479 -170.8235 60.4206 -62.6168 179.2488 -177.9194 59.0431 -59.0913 -60.2908 -179.0464 62.6681 178.0977 59.3421 -58.9434 -60.0903 177.948 61.5323 61.595 -60.3667 -176.7824 -56.914 68.0478 -175.0136 61.7409 -173.2973 -56.3587 179.775 -55.2632 61.6754 56.4444 174.5063 -68.4011 178.0585 -63.8797 53.2129 -62.8832 55.1786 172.2712 -79.1281 97.4801 106.3299 -77.0619 176.6041 -4.3415 0.0278 179.0821 -176.8107 2.835 -0.1896 179.456 0.1604 -179.7822 -178.9252 1.1322 -82.853 99.2264 96.2146 -81.7061 0.1635 179.9318 -179.4806 0.2878 -0.1869 179.9865 179.7557 -0.0709 137.6688 -41.1546 -44.4593 136.7173 0.0246 179.8509 -179.7434 0.0829 -179.6757 -1.3398 -0.8684 177.4675 -179.7789 0.5585 1.3902 -178.2725 -0.1512 179.5807 -178.491 1.2409 -0.8888 179.5551 178.7713 -0.7847 0.6502 -179.6869 -179.0804 0.5825 -0.1266 -179.7898 179.4294 -0.2338 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 245 258 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= 15931 NPrTT= 81546 LenC2= 14188 LenP2D= 45025. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 6.04D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 245 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00300 0.00452 0.00504 0.00575 0.00737 0.00916 0.01207 0.01342 0.01657 0.01766 0.01822 0.01902 0.01995 0.02068 0.02078 0.02092 0.02097 0.02098 0.02106 0.02108 0.02111 0.02112 0.02115 0.02118 0.02143 0.02202 0.02459 0.02640 0.02899 0.04099 0.04313 0.04583 0.04864 0.05355 0.05409 0.05629 0.06049 0.06137 0.06854 0.07290 0.07690 0.08609 0.08770 0.08797 0.08944 0.09010 0.09759 0.12629 0.14817 0.15700 0.15913 0.15924 0.15975 0.15999 0.15999 0.16000 0.16001 0.16009 0.16016 0.16030 0.16044 0.16164 0.17574 0.20343 0.21653 0.22012 0.22029 0.22054 0.22633 0.23337 0.23751 0.24169 0.24400 0.24928 0.25049 0.25563 0.27157 0.27604 0.28131 0.28715 0.30457 0.30896 0.31413 0.31790 0.32053 0.32141 0.32202 0.32294 0.32375 0.32472 0.32559 0.32642 0.32902 0.33095 0.33366 0.33501 0.33515 0.33625 0.33924 0.34613 0.34705 0.34737 0.34832 0.34849 0.34875 0.34922 0.34976 0.35126 0.41552 0.41676 0.41837 0.42239 0.43413 0.45093 0.45294 0.45558 0.45875 0.45947 0.46085 0.46429 0.48349 0.79052 0.94420 RFO step: Lambda=-2.12013905D-07. 1 2 3 0.00161084 0.00000363 0.00000000 0.00000102 0.00000040 0.00000040 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 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 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 2.40967 2.40383 2.79432 2.79597 2.61369 2.80784 2.80704 2.79011 2.91815 2.09342 2.08072 2.91251 2.08244 2.09188 2.11007 2.09074 2.09019 2.11425 2.86891 2.11471 2.08814 2.08814 2.69368 2.67306 2.68045 2.84851 2.67127 2.07093 2.66887 2.06989 2.83100 2.67005 2.07016 2.06972 2.68546 2.68623 2.66731 2.06872 2.66091 2.06948 2.67274 2.06996 2.67777 2.07008 2.07092 1.98777 2.17947 2.08666 1.93019 1.95563 1.95691 1.92203 1.90048 1.91315 1.90592 1.91886 1.90316 1.92338 1.88210 1.89688 1.93531 1.90906 1.91661 1.92370 1.95553 1.89471 1.89356 1.90202 1.89349 1.92266 1.89590 1.95140 1.90578 1.90062 1.88672 2.14780 2.07380 2.05910 1.97722 1.91313 1.91370 1.88595 1.88573 1.88574 2.10644 2.08044 2.08374 2.08526 2.09537 2.09697 2.10798 2.08007 2.09500 2.10728 2.08290 2.09265 2.08368 2.10832 2.09079 2.09270 2.09215 2.09831 2.08931 2.09402 2.09985 2.12706 2.07096 2.08400 2.09708 2.09040 2.09513 2.10034 2.06550 2.11733 2.09612 2.09232 2.09470 2.09434 2.09510 2.09374 2.09432 2.09438 2.09447 0.94134 -1.14798 3.05457 -1.93999 2.25389 0.17325 -0.94424 -3.05889 1.14750 1.95220 -0.16245 -2.23925 2.90578 -0.31252 0.03809 3.10298 1.03630 -1.07413 3.11830 -3.04972 1.12305 -0.96771 -1.03797 -3.12467 1.07793 3.04876 0.96206 -1.11853 -1.08833 3.08700 1.01966 1.09418 -1.01367 -3.08102 -0.96759 1.17951 -3.04514 1.11841 -3.01767 -0.95914 -3.07741 -0.93031 1.12822 0.97137 3.05206 -1.17456 3.05394 -1.14856 0.90801 -1.11298 0.96771 3.02427 -1.14760 1.82332 2.06737 -1.24490 2.97349 -0.28125 0.00289 3.03133 -2.98472 0.13935 -0.01155 3.11251 0.00814 3.12155 -3.02020 0.09321 -0.73202 2.43952 2.29565 -0.81599 0.00920 -3.14049 -3.11472 0.01877 -0.01056 3.12948 -3.12381 0.01622 2.74678 -0.34270 -0.42519 2.76851 0.00190 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-0.00004 0.00035 0.00003 0.00018 -0.00020 -0.00001 0.00020 -0.00019 -0.00010 0.00012 -0.00002 0.00002 -0.00009 0.00007 0.00002 0.00003 -0.00004 -0.00007 0.00011 -0.00005 -0.00001 0.00006 -0.00005 0.00006 0.00001 -0.00007 -0.00008 -0.00036 -0.00041 -0.00382 -0.00409 -0.00414 0.00028 0.00007 0.00020 0.00372 0.00352 0.00365 0.00354 0.00446 -0.00037 0.00055 0.00029 0.00035 0.00014 0.00048 0.00055 0.00034 -0.00016 -0.00009 -0.00021 -0.00030 -0.00023 -0.00035 -0.00038 -0.00045 -0.00036 -0.00028 -0.00035 -0.00026 -0.00007 -0.00007 0.00005 0.00013 0.00012 0.00025 0.00030 0.00029 0.00041 -0.00027 -0.00027 -0.00028 -0.00026 -0.00026 -0.00027 -0.00032 -0.00032 -0.00033 -0.00231 -0.00218 -0.00323 -0.00310 0.00008 -0.00045 -0.00007 -0.00060 -0.00001 0.00007 0.00012 0.00019 -0.00004 0.00007 0.00047 0.00058 0.00013 -0.00007 -0.00039 -0.00059 -0.00004 0.00024 -0.00012 0.00016 0.00012 -0.00004 0.00001 -0.00015 0.00045 0.00052 0.00065 0.00072 -0.00008 0.00008 -0.00036 -0.00020 0.00009 0.00005 0.00002 -0.00002 -0.00015 -0.00036 -0.00008 -0.00030 0.00006 0.00001 0.00010 0.00006 0.00005 0.00002 0.00027 0.00024 -0.00008 -0.00016 -0.00004 -0.00011 0.00003 0.00010 0.00006 0.00013 2.40989 2.40378 2.79413 2.79594 2.61316 2.80781 2.80701 2.79008 2.91811 2.09344 2.08077 2.91251 2.08245 2.09185 2.10998 2.09068 2.09018 2.11421 2.86902 2.11469 2.08816 2.08819 2.69379 2.67317 2.68060 2.84873 2.67122 2.07094 2.66883 2.06992 2.83098 2.67013 2.07019 2.06974 2.68572 2.68616 2.66730 2.06871 2.66096 2.06951 2.67284 2.06996 2.67779 2.07009 2.07096 1.98812 2.17949 2.08712 1.93015 1.95568 1.95705 1.92191 1.90058 1.91298 1.90616 1.91875 1.90323 1.92324 1.88204 1.89702 1.93557 1.90900 1.91646 1.92363 1.95559 1.89469 1.89352 1.90195 1.89365 1.92271 1.89592 1.95142 1.90569 1.90054 1.88680 2.14813 2.07325 2.05938 1.97727 1.91307 1.91366 1.88601 1.88575 1.88572 2.10631 2.08063 2.08370 2.08523 2.09548 2.09685 2.10801 2.08000 2.09504 2.10731 2.08279 2.09275 2.08337 2.10828 2.09114 2.09273 2.09233 2.09810 2.08930 2.09422 2.09966 2.12696 2.07108 2.08399 2.09710 2.09031 2.09520 2.10036 2.06552 2.11729 2.09606 2.09243 2.09466 2.09434 2.09515 2.09369 2.09437 2.09438 2.09440 0.94126 -1.14833 3.05417 -1.94380 2.24979 0.16911 -0.94396 -3.05882 1.14770 1.95592 -0.15893 -2.23560 2.90932 -0.30806 0.03772 3.10353 1.03658 -1.07377 3.11844 -3.04923 1.12359 -0.96738 -1.03813 -3.12476 1.07771 3.04846 0.96183 -1.11888 -1.08870 3.08656 1.01930 1.09390 -1.01402 -3.08128 -0.96766 1.17944 -3.04509 1.11854 -3.01755 -0.95889 -3.07712 -0.93002 1.12864 0.97110 3.05179 -1.17484 3.05368 -1.14882 0.90774 -1.11330 0.96739 3.02394 -1.14991 1.82114 2.06414 -1.24800 2.97357 -0.28170 0.00282 3.03074 -2.98472 0.13942 -0.01144 3.11271 0.00809 3.12162 -3.01973 0.09379 -0.73189 2.43946 2.29527 -0.81657 0.00916 -3.14025 -3.11484 0.01894 -0.01044 3.12944 -3.12381 0.01607 2.74724 -0.34217 -0.42454 2.76923 0.00182 -3.13805 -3.13193 0.01138 -3.09560 0.00949 -0.00656 3.09853 3.10855 -0.02639 0.01782 -3.11711 -0.00842 3.12410 -3.11341 0.01911 -0.01404 3.13220 3.12069 -0.01625 0.01230 -3.13737 -3.12020 0.01331 -0.00107 -3.13459 3.13587 0.00236 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000145 0.000020 0.007999 0.001611 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.231732e-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 R43 R44 R45 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 9 15 5 6 9 7 8 10 7 24 25 8 26 27 28 29 30 31 11 32 33 34 12 13 14 15 16 35 17 36 18 17 37 38 19 20 21 39 22 40 23 41 23 42 43 1.2751 1.272 1.4787 1.4796 1.3831 1.4858 1.4854 1.4765 1.5442 1.1078 1.1011 1.5412 1.102 1.107 1.1166 1.1064 1.1061 1.1188 1.5182 1.1191 1.105 1.105 1.4254 1.4145 1.4184 1.5074 1.4136 1.0959 1.4123 1.0953 1.4981 1.4129 1.0955 1.0952 1.4211 1.4215 1.4115 1.0947 1.4081 1.0951 1.4144 1.0954 1.417 1.0954 1.0959 -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 = 0.0001|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 5 5 6 7 7 8 3 3 3 7 7 24 3 3 3 8 8 26 4 4 4 5 5 28 4 4 4 6 6 30 1 1 3 4 4 4 32 32 33 9 9 12 11 11 14 11 11 16 12 12 17 2 2 12 13 13 17 14 14 16 15 15 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 3 3 3 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 6 9 9 8 10 10 7 24 25 24 25 25 8 26 27 26 27 27 5 28 29 28 29 29 6 30 31 30 31 31 3 11 11 32 33 34 33 34 34 12 13 13 14 15 15 16 35 35 17 36 36 12 18 18 17 37 37 16 38 38 19 20 20 21 39 39 22 40 40 23 41 41 23 42 42 22 43 43 113.8909 124.8742 119.5567 110.5919 112.0494 112.1225 110.1244 108.8893 109.6156 109.2013 109.9425 109.0429 110.2015 107.8361 108.6829 110.8852 109.3812 109.8134 110.2201 112.0439 108.5587 108.4927 108.9778 108.489 110.1603 108.6268 111.8069 109.1932 108.8974 108.1011 123.0597 118.8201 117.9778 113.2864 109.6142 109.6472 108.0568 108.0445 108.0447 120.69 119.2006 119.3896 119.4766 120.0561 120.1475 120.7784 119.1795 120.0346 120.7385 119.3416 119.9002 119.3862 120.7977 119.7935 119.903 119.8711 120.2243 119.7089 119.9787 120.3124 121.8714 118.6573 119.4047 120.1536 119.771 120.0423 120.3405 118.3442 121.3141 120.0991 119.8811 120.0177 119.997 120.0401 119.9623 119.9955 119.9989 120.004 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 9 9 9 5 5 5 9 9 9 5 5 6 6 8 8 8 10 10 10 7 7 7 10 10 10 7 7 7 8 8 8 3 3 3 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 1 1 3 3 9 9 13 13 9 9 12 12 11 11 15 15 11 11 14 14 11 11 35 35 12 12 36 36 2 2 12 12 13 13 37 37 15 15 20 20 15 15 19 19 18 18 39 39 18 18 40 40 19 19 41 41 20 20 42 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 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 7 24 25 7 24 25 8 26 27 8 26 27 1 11 1 11 5 28 29 5 28 29 6 30 31 6 30 31 32 33 34 32 33 34 4 28 29 4 28 29 4 28 29 4 30 31 4 30 31 4 30 31 12 13 12 13 14 15 14 15 16 35 16 35 17 36 17 36 2 18 2 18 17 37 17 37 16 38 16 38 19 20 19 20 14 38 14 38 21 39 21 39 22 40 22 40 23 41 23 41 23 42 23 42 22 43 22 43 21 43 21 53.9346 -65.7742 175.0141 -111.1531 129.1382 9.9264 -54.1009 -175.2614 65.747 111.8526 -9.3079 -128.2995 166.489 -17.9061 2.1825 177.7874 59.3755 -61.5428 178.6656 -174.7358 64.3458 -55.4458 -59.4712 -179.0302 61.7606 174.6811 55.1222 -64.0871 -62.3566 176.8723 58.4221 62.6919 -58.0791 -176.5293 -55.4391 67.5809 -174.4738 64.0802 -172.8998 -54.9546 -176.3228 -53.3028 64.6425 55.6556 174.87 -67.2975 174.9781 -65.8075 52.025 -63.7689 55.4456 173.278 -65.7525 104.4685 118.4514 -71.3276 170.3685 -16.1147 0.1658 173.6827 -171.0117 7.9842 -0.662 178.3339 0.4661 178.8514 -173.0447 5.3406 -41.9418 139.7744 131.5312 -46.7526 0.5271 -179.937 -178.4602 1.0756 -0.6051 179.3058 -178.9814 0.9295 157.3791 -19.6351 -24.3618 158.624 0.1087 -179.8019 -179.4255 0.6639 -177.3699 0.5411 -0.3774 177.5336 178.1149 -1.491 1.0255 -178.5805 -0.4856 178.9971 -178.3909 1.0918 -0.8072 179.4609 178.7868 -0.945 0.7097 -179.7488 -178.7723 0.7692 -0.0633 -179.6048 179.6688 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.2154999999998 AuxInfo=1/0/N:10,23,21,22,17,16,19,20,14,13,7,8,5,6,18,12,11,15,9,4,3,2,1/E:(3,4)(7,8)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:43O1O1NNCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s1s3;s4;s9;s11;s11;s12;s2s12;s13;s14s16;s15;s18;s18;s19;s20;s21s22;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s13;s14;s16;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.990956 0.000000 2.284986 3.804932 0.000000 4.651789 4.145071 2.897540 0.000000 3.637078 3.711773 1.487872 2.481624 0.000000 2.767953 4.562585 1.491361 2.484760 2.476826 0.000000 4.358079 3.209845 2.497419 1.501269 1.542171 2.912857 0.000000 3.671104 4.163047 2.499279 1.501760 2.910413 1.541902 2.462732 0.000000 1.225070 3.420913 1.395922 3.997148 2.531523 2.480062 3.415629 3.379833 0.000000 5.796666 4.498653 4.295121 1.493782 3.812162 3.815025 2.454334 2.455958 5.231826 0.000000 2.380012 3.226222 2.482278 4.873457 2.937488 3.848183 3.866347 4.594940 1.505303 6.019159 0.000000 3.191315 2.370624 3.467256 5.258106 3.654419 4.722600 4.122125 5.091185 2.523335 6.134042 1.400041 0.000000 3.298802 4.502874 3.223391 5.796504 3.512739 4.641116 4.739983 5.624270 2.507400 7.051801 1.400793 2.427540 0.000000 4.464567 3.270926 4.702997 6.435202 4.668294 6.045502 5.153696 6.424161 3.807078 7.248671 2.423866 1.400858 2.801156 0.000000 3.371417 1.212488 3.768970 4.871278 3.998972 4.678936 3.934290 4.623933 2.959326 5.452714 2.540390 1.507688 3.822087 2.499021 0.000000 4.539529 5.030642 4.522319 6.877024 4.553701 5.978143 5.654863 6.849662 3.793278 8.034769 2.421234 2.799338 1.397368 2.423801 4.306529 0.000000 5.012367 4.529796 5.128763 7.154598 5.045066 6.574837 5.832287 7.191985 4.299303 8.121297 2.795279 2.422799 2.422672 1.397640 3.790119 1.399086 0.000000 3.639245 2.378346 4.750471 5.914826 5.283499 5.440715 5.212400 5.375298 3.718042 6.395921 3.481600 2.542838 4.705791 3.291663 1.489530 5.146086 4.563975 0.000000 3.111855 3.538515 4.831113 6.455824 5.695657 5.430288 5.897264 5.647374 3.596058 7.115401 3.549006 3.033141 4.630288 3.827939 2.514947 5.183811 4.845538 1.401446 0.000000 4.968117 2.942902 5.975180 6.687026 6.372449 6.553612 6.037409 6.231924 5.057477 6.886845 4.808566 3.712148 6.013951 4.181579 2.491954 6.311393 5.522563 1.404071 2.432658 0.000000 4.194035 4.729612 6.106863 7.629359 7.049090 6.543984 7.191490 6.704770 4.879222 8.185098 4.901832 4.379496 5.889786 5.000191 3.792267 6.363415 5.970900 2.420015 1.398067 2.800130 0.000000 5.707333 4.304800 7.046349 7.829808 7.606081 7.503967 7.308985 7.208175 6.035935 7.993162 5.874345 4.870587 7.023974 5.269891 3.777000 7.303998 6.524880 2.422668 2.804304 1.395936 2.425690 0.000000 5.386851 5.037556 7.101924 8.249126 7.898299 7.499409 7.813314 7.417147 5.961220 8.583360 5.911549 5.138905 6.969888 5.613577 4.282630 7.325082 6.717840 2.793268 2.423348 2.420940 1.398118 1.400213 0.000000 4.370257 4.809362 2.109315 2.747033 1.115577 2.746247 2.190143 3.322522 3.338244 4.115958 3.800660 4.666132 4.076484 5.592455 5.108986 5.106731 5.778778 6.379252 6.716716 7.484072 8.055982 8.705557 8.956571 0.000000 3.908932 3.581319 2.151048 3.450156 1.109986 3.443038 2.188856 3.918022 2.689681 4.633044 2.477811 3.088735 2.843565 3.857525 3.741800 3.659702 4.096647 5.124369 5.605847 6.218421 6.999395 7.497214 7.833048 1.792256 0.000000 2.341623 4.974944 2.140411 3.457650 3.434956 1.114820 3.912835 2.193732 2.576569 4.640285 4.075746 4.973000 4.877404 6.328543 4.890045 6.250331 6.869004 5.368099 5.094805 6.504099 6.057508 7.284412 7.088934 3.758668 4.275462 0.000000 3.649707 5.516481 2.114752 2.766389 2.759490 1.113189 3.342610 2.194249 3.295581 4.133905 4.559997 5.566587 5.105137 6.816847 5.674002 6.441858 7.189166 6.512892 6.482207 7.643570 7.599120 8.612319 8.592315 2.558343 3.768497 1.800343 0.000000 4.170373 2.141681 2.825213 2.196972 2.191969 3.369833 1.116709 2.786697 3.306712 2.751100 3.580839 3.482597 4.661909 4.511178 3.011624 5.467880 5.403803 4.278583 5.124094 4.993132 6.392243 6.290466 6.894027 3.114429 2.502903 4.181343 4.065527 0.000000 5.402282 3.803868 3.448877 2.127057 2.177892 3.905253 1.110731 3.416032 4.381587 2.669538 4.601723 4.756618 5.312905 5.579302 4.641556 6.055316 6.173290 6.003838 6.810021 6.724584 8.119259 8.049721 8.668422 2.494529 2.529871 4.955093 4.142674 1.788009 0.000000 4.438481 5.155812 3.450403 2.126967 3.900868 2.176464 3.415764 1.111202 4.333764 2.672739 5.637936 6.164428 6.632607 7.513435 5.632118 7.897475 8.281672 6.248569 6.437558 7.026227 7.370447 7.894962 8.050391 4.116546 4.955952 2.547075 2.491416 3.797334 4.236806 0.000000 3.388398 3.485614 2.825706 2.191962 3.366436 2.187048 2.782850 1.112028 3.267996 2.747958 4.410960 4.662475 5.620327 6.014667 3.928339 6.779503 6.945986 4.493816 4.816463 5.247622 5.800769 6.168720 6.411463 4.047105 4.194754 2.490397 3.110680 2.644688 3.792307 1.787265 0.000000 5.745212 3.912184 4.582075 2.197509 4.212760 4.222019 2.774083 2.787534 5.263216 1.100718 5.961326 5.848178 7.125871 6.937449 4.938423 8.038458 7.955202 5.754783 6.580739 6.070712 7.572315 7.140689 7.825143 4.753006 4.901552 4.911846 4.774325 2.608810 3.081363 3.104139 2.621003 0.000000 6.294160 5.427163 4.895497 2.125856 4.602730 4.099123 3.408337 2.690701 5.877696 1.101576 6.833798 7.038607 7.862913 8.218220 6.322371 8.929000 9.086912 7.137155 7.745516 7.608482 8.727146 8.612489 9.127683 4.769585 5.528107 4.802201 4.285315 3.770874 3.665093 2.429866 3.080170 1.786524 0.000000 6.608117 4.953563 4.896732 2.124198 4.099347 4.603836 2.696448 3.408343 5.898039 1.101923 6.508004 6.576596 7.436350 7.557323 5.990194 8.310794 8.364611 7.063940 7.891070 7.511049 9.015101 8.689891 9.377711 4.268223 4.793983 5.534233 4.784808 3.096772 2.434542 3.661246 3.771618 1.784862 1.771077 0.000000 3.399497 5.314530 3.172067 5.900476 3.595086 4.463424 5.014297 5.666507 2.704414 7.272795 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7.929059 9.331461 8.533168 8.646986 8.609313 8.717878 6.843839 9.834319 6.487879 5.274411 7.565914 5.391877 4.331724 7.647864 6.661774 2.834638 2.448467 2.446582 1.414354 1.417014 0.000000 4.394773 4.744880 2.115267 2.762221 1.107790 2.775204 2.176473 3.334729 3.285533 4.097319 3.713222 4.803509 3.824936 5.743476 5.302534 4.954154 5.809723 6.786979 7.607014 7.583350 8.988665 8.967571 9.597991 0.000000 3.913953 3.406949 2.119447 3.437541 1.101072 3.419330 2.181015 3.882851 2.647621 4.626789 2.467632 3.245997 2.819930 4.092047 3.807038 3.762585 4.309278 5.301938 6.150130 6.135382 7.536370 7.521631 8.136284 1.798753 0.000000 2.316835 4.491105 2.098158 3.442055 3.404704 1.101977 3.876715 2.191050 2.510734 4.636457 4.019801 4.983801 4.786585 6.332659 4.950925 6.180341 6.843313 5.995671 6.581175 6.726972 7.734059 7.863302 8.316160 3.767500 4.206060 0.000000 3.639901 5.281471 2.112773 2.758010 2.771720 1.106974 3.330094 2.175578 3.231626 4.094368 4.488123 5.662947 4.902089 6.901200 5.868470 6.293047 7.172511 7.145814 7.839202 7.896095 9.103743 9.155668 9.703077 2.607737 3.774169 1.807404 0.000000 4.333636 2.607054 2.778840 2.167927 2.173758 3.330459 1.116601 2.743223 3.450897 2.786608 3.890225 4.136168 4.868464 5.254755 3.715461 5.843288 6.009158 5.014574 6.233366 5.311843 7.443102 6.690308 7.641947 3.087782 2.460384 4.104117 4.027716 0.000000 5.532470 4.279414 3.425707 2.116181 2.172524 3.893121 1.106372 3.394290 4.466966 2.658474 4.787566 5.297827 5.348186 6.226707 5.241961 6.264098 6.658788 6.630783 7.789814 7.000488 9.061678 8.391408 9.328963 2.465250 2.536688 4.918391 4.129099 1.803993 0.000000 4.560839 5.194836 3.427043 2.116468 3.897598 2.172483 3.394741 1.106079 4.403904 2.657919 5.761707 6.526107 6.619416 7.900149 6.137203 7.974557 8.539900 7.210538 8.149356 7.533995 9.240653 8.708133 9.497592 4.138229 4.925508 2.559143 2.471273 3.752180 4.216262 0.000000 3.583088 3.478690 2.782782 2.166321 3.333672 2.178092 2.742325 1.118813 3.405165 2.783012 4.629012 5.098253 5.745219 6.485241 4.476864 7.001825 7.319514 5.483939 6.511309 5.742241 7.579776 6.935413 7.770828 4.033648 4.114239 2.472433 3.092497 2.568299 3.751915 1.801144 0.000000 6.014785 4.623733 4.592167 2.176832 4.234682 4.234292 2.788086 2.791778 5.485419 1.119059 6.330660 6.603306 7.343539 7.804601 5.875464 8.433186 8.638692 6.888461 8.173795 6.783619 9.192309 7.984736 9.113402 4.755645 4.905851 4.916869 4.755224 2.654348 3.079610 3.081542 2.652595 0.000000 6.483683 5.954044 4.874173 2.120448 4.600785 4.086172 3.409933 2.693500 6.009611 1.104997 7.066940 7.644452 7.904087 8.904149 7.128667 9.122136 9.573358 8.238951 9.417480 8.295916 10.495741 9.506168 10.540658 4.752947 5.518967 4.799940 4.229791 3.798638 3.659762 2.416604 3.131277 1.799965 0.000000 6.799103 5.639554 4.875387 2.120864 4.090983 4.597210 2.695632 3.410400 6.031412 1.104996 6.753724 7.232930 7.486615 8.324636 6.821768 8.539096 8.919807 8.032818 9.290596 8.098434 10.432517 9.387796 10.479837 4.231850 4.786740 5.526087 4.747274 3.138897 2.420089 3.658399 3.796617 1.799824 1.788428 0.000000 3.540248 5.026418 3.072061 5.683099 3.362442 4.269936 4.872427 5.526419 2.719125 7.103124 2.171036 3.442013 1.095887 3.913229 4.708370 2.179427 3.440010 5.926197 6.111609 7.189144 7.477097 8.378329 8.505727 3.449772 2.988597 4.523731 4.377761 5.157222 5.397893 6.396338 5.814284 7.460489 7.770766 7.443919 0.000000 5.176928 3.810778 5.711906 7.641455 5.798834 7.039311 6.408557 7.531314 4.727748 8.537881 3.446475 2.175855 3.912804 1.095337 2.736500 3.435957 2.176384 2.860750 2.883166 3.913086 3.931903 4.730914 4.739597 6.656098 4.935166 7.145341 7.811963 5.769770 6.843933 8.592602 7.055578 8.230232 9.482801 8.861312 5.008521 0.000000 5.446777 6.109927 5.297129 7.730637 5.260815 6.648969 6.620863 7.751601 4.702716 9.037732 3.447728 3.933030 2.177333 3.438215 5.435038 1.095479 2.180541 6.366234 6.277373 7.677039 7.512935 8.710405 8.640274 5.421261 4.455876 6.898733 6.837528 6.709794 6.917732 8.714577 7.885479 9.275051 9.850931 9.228105 2.507759 4.344368 0.000000 6.068510 5.653643 6.304123 8.540828 6.240828 7.744346 7.253689 8.560809 5.444502 9.645993 3.937067 3.450561 3.441510 2.177153 4.709279 2.181291 1.095247 5.195394 4.978814 6.377028 6.006648 7.199690 7.039612 6.762765 5.259427 7.935590 8.235340 6.960710 7.539359 9.619270 8.381314 9.601043 10.581629 9.842665 4.348352 2.505638 2.517188 0.000000 4.084301 3.994047 5.673193 7.896394 6.399150 6.655598 7.047577 7.274692 4.358462 8.853564 3.687812 2.716074 4.470795 2.778674 2.774436 4.515534 3.775233 2.182382 1.094720 3.446311 2.176660 3.925037 3.440390 7.304424 5.904055 6.338167 7.539665 6.387094 7.820865 8.170368 6.652439 8.491475 9.595477 9.474075 5.377438 2.703679 5.451377 4.339232 0.000000 5.394804 2.537847 5.902313 6.486283 6.130008 6.567302 5.747022 6.203233 5.306876 6.735361 5.186115 4.134664 6.489913 4.772080 2.683052 6.908639 6.167510 2.167506 3.436917 1.095122 3.922822 2.187441 3.448218 7.236306 5.849080 6.592295 7.628009 4.662394 6.338745 7.037597 5.239965 5.927696 7.531219 7.266344 7.344510 4.414053 7.992631 6.825758 4.337701 0.000000 6.197037 5.797969 7.975429 9.946372 8.737913 8.789218 9.184019 9.228982 6.686642 10.721230 6.168620 5.099206 6.965938 4.975075 4.723795 6.879712 5.952034 3.446756 2.175470 3.923329 1.095376 3.444696 2.179524 9.700290 8.278607 8.343420 9.747179 8.378926 9.961806 10.030678 8.432803 10.179085 11.416651 11.394201 7.864615 4.462358 7.737967 6.224459 2.505326 5.017953 0.000000 7.152598 4.924890 8.161927 8.888747 8.561983 8.746600 8.246259 8.433145 7.361756 9.069634 7.183569 5.990706 8.422812 6.318083 4.684648 8.654744 7.704573 3.447324 3.926102 2.174181 3.444027 1.095440 2.181376 9.668941 8.256345 8.563391 9.840075 7.168270 8.861758 9.155442 7.392149 8.180583 9.765869 9.653494 9.339887 5.668692 9.710915 8.161612 5.020448 2.525724 4.349043 0.000000 7.464268 6.148410 8.994459 10.361564 9.622625 9.667512 9.673926 9.715302 7.897628 10.816330 7.555416 6.345728 8.603705 6.389990 5.427500 8.636013 7.612747 3.930521 3.440854 3.438888 2.179741 2.182192 1.095883 10.688098 9.232100 9.290120 10.729199 8.692677 10.391575 10.453980 8.741433 10.056142 11.494538 11.473792 9.541884 5.682552 9.599724 7.911156 4.344948 4.356359 2.510291 2.512119 0.000000 0.3722971 0.1741964 0.1373042 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= 265 265 265 265 265 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 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= 15931 NPrTT= 81546 LenC2= 13865 LenP2D= 43597. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 5.79D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 263 264 264 264 264 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -994.263188772566 -994.378747809813 -0.115559037247 -994.466709742117 -0.087961932304 -993.790109888787 0.676599853330 -994.577980510962 -0.787870622175 -994.631177156453 -0.053196645491 -994.638069283660 -0.006892127208 -994.638464625714 -0.000395342053 -994.638511104362 -0.000046478648 -994.638514903222 -0.000003798861 -994.638764638393 -0.000249735170 -994.638764593304 0.000000045088 -994.638764960547 -0.000000367243 -994.638765167945 -0.000000207398 -994.638765211002 -0.000000043057 -994.638765214180 -0.000000003177 -994.638765214285 -0.000000000105 -994.638765214266 0.000000000019 -994.638765214 18 9.905094998321e+02 -6.154386135639e+03 2.250465223594e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441101. IVT= 240576 IEndB= 240576 NGot= 939524096 MDV= 270034116 LenX= 270034116 LenY= 269960775 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.82766455e-01 4.47052517e-01 5.08083691e-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 8 7 7 6 6 6 6 6 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 0.038399188 -0.034878742 -0.049258145 -0.051973339 -0.034737383 0.046995053 0.000913957 -0.007232380 0.011353811 0.010679482 -0.010029846 0.006082577 -0.004320128 0.008760760 -0.000233892 -0.000185011 0.003416063 -0.011701197 -0.006082974 0.000037562 -0.000713271 -0.010357713 0.004336882 -0.000221163 -0.040738574 0.029951591 0.033220284 -0.011478436 0.008357145 -0.006210478 -0.010896809 -0.003381098 -0.004243430 0.003245091 -0.005253470 0.000957583 -0.003824973 0.004085575 -0.005405586 0.005610590 -0.001506364 0.005520939 0.048137808 0.029277904 -0.040830492 -0.000470984 0.011192400 -0.003293115 0.005627416 0.007016010 0.007257843 -0.005915775 0.001687940 0.005338315 -0.000796720 0.012209132 -0.011516624 -0.002733441 -0.004684385 0.008734712 0.001257908 0.001710069 -0.009155785 0.003769931 -0.006146385 0.006806681 0.009431832 -0.006153756 -0.003258542 0.003428037 -0.003683228 0.002481692 -0.000446703 -0.004496617 -0.004055828 -0.001603735 0.004095941 0.007684278 0.002517436 -0.002765722 0.003525581 -0.002291523 -0.000225394 -0.003420627 -0.000158841 0.000149703 -0.002827036 0.000972583 0.002552618 0.000943248 0.003370921 0.000647329 0.002863560 0.009127968 -0.002445851 0.001949457 -0.000590575 -0.001984036 -0.001860107 -0.000437098 0.001130300 0.002215374 -0.001891903 0.000538427 -0.002180300 0.002189327 -0.001481478 0.002522204 0.000067922 0.003760875 -0.000813775 0.001816994 0.002488543 0.002294865 0.001074907 -0.001671576 0.001682783 -0.001779700 0.000216078 0.002882788 0.001169811 0.000206284 -0.003899357 0.002520288 -0.002883168 0.003080542 0.003645559 -0.002184251 -0.001295419 0.051973339 0.013248326 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -994.660710466186 -994.660744078250 -0.000033612063 -994.660743296097 0.000000782152 -994.660744347876 -0.000001051778 -994.660744413019 -0.000000065143 -994.660744434040 -0.000000021021 -994.660744436041 -0.000000002001 -994.660744436105 -0.000000000064 -994.660744436096 0.000000000010 -994.660744436153 -0.000000000058 -994.660744436 10 9.896727734768e+02 -6.048895768671e+03 2.198344434726e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441101. IVT= 240576 IEndB= 240576 NGot= 939524096 MDV= 270034116 LenX= 270034116 LenY= 269960775 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= 36585 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.13845 0.08193 0.13159 0.51251 0.27147 0.51308 0.25387 0.50602 0.24107 0.51253 0.26548 0.50697 0.25476 0.51504 0.27684 0.51485 0.27337 0.50867 0.27564 0.50872 0.29745 0.51313 0.26530 0.51325 0.26573 0.51439 0.23496 0.51480 0.22005 0.51530 0.25018 0.51519 0.24994 0.51397 0.21835 0.51117 0.21854 0.51529 0.25209 0.51542 0.25217 0.51541 0.25146 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 O N N C C C C C 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 -0.269818 -0.232215 -0.116079 -0.065680 -0.361859 -0.383736 -0.383589 -0.371402 0.110413 -0.613035 0.146063 0.169974 -0.348072 -0.384510 0.023991 -0.236488 -0.240736 0.309436 -0.342571 -0.369869 -0.235901 -0.230864 -0.229058 0.216023 0.233052 0.252911 0.221988 0.238268 0.208126 0.211778 0.215686 0.193835 0.221567 0.221025 0.250653 0.265150 0.234522 0.234871 0.267681 0.270295 0.232623 0.232416 0.233134 0.00000 4.91362585e-01 5.84665399e-01 9.88648773e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2489 1.4861 2.5129 3.1753 -114.0346 -118.0651 -141.2749 -1.4013 1.2124 -2.1097 10.4236 6.3931 -16.8167 -1.4013 1.2124 -2.1097 121.3994 52.6257 34.0086 25.5976 -34.6014 -8.0223 -0.9903 3.5781 15.5723 -2.6976 -6826.9967 -2710.3388 -1008.1809 -38.5007 -231.4588 33.4595 88.6697 -152.8449 138.6082 -1475.5115 -1282.3980 -658.5542 38.1687 38.9777 36.1715 0 -994.6607444 3.648E-9 3.661E-5 7.7496663,4.7531422,-12.5028084,-1.0418587,0.9014063,-1.5685292 C01 [X(C19H20N2O2)] 0.4913626 0.5846654 0.9886488 @ 0.000092978 -0.000025931 -0.000119027 0.000012531 0.000041042 -0.000006110 0.000110131 -0.000091345 0.000043404 0.000005858 -0.000028860 -0.000000365 -0.000032549 0.000038580 -0.000031131 0.000000508 -0.000006819 -0.000006129 0.000027237 -0.000010993 -0.000000335 -0.000005541 0.000026555 0.000020950 -0.000226391 0.000040008 0.000128078 0.000019863 -0.000001299 -0.000003537 -0.000029873 0.000046250 -0.000038280 -0.000030371 0.000012113 -0.000039844 0.000029585 -0.000000752 0.000033488 -0.000009580 -0.000000501 0.000026188 0.000018281 -0.000107521 0.000063272 -0.000023520 0.000011986 -0.000028599 0.000028572 -0.000001332 0.000029600 -0.000053497 -0.000011127 0.000016734 0.000073151 0.000012459 -0.000021974 -0.000015659 0.000004531 -0.000024793 -0.000015575 0.000047465 -0.000025523 0.000001424 -0.000017471 0.000010508 0.000014074 -0.000019531 0.000017640 0.000004094 0.000015883 0.000000095 0.000014694 -0.000013176 -0.000001637 0.000000407 0.000020928 -0.000005684 0.000008757 -0.000007045 -0.000010417 -0.000008118 -0.000004589 -0.000010334 0.000001116 0.000002465 -0.000023293 -0.000000368 0.000008277 -0.000011148 -0.000004247 0.000009952 -0.000005470 -0.000001797 0.000003204 -0.000010101 -0.000008612 0.000006618 -0.000013892 -0.000010181 0.000005575 0.000004054 -0.000008744 0.000002998 -0.000000528 0.000007676 -0.000011659 0.000011251 0.000006852 0.000013969 0.000023431 -0.000003741 0.000017275 0.000003344 -0.000002899 -0.000003501 -0.000008256 -0.000006653 -0.000002507 0.000012269 0.000009396 0.000000853 0.000007669 0.000002146 -0.000010298 -0.000003761 0.000008583 -0.000012730 -0.000001808 288.2154999999998 AuxInfo=1/0/N:10,23,21,22,17,16,19,20,14,13,7,8,5,6,18,12,11,15,9,4,3,2,1/E:(3,4)(7,8)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:43O1O1NNCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s1s3;s4;s9;s11;s11;s12;s2s12;s13;s14s16;s15;s18;s18;s19;s20;s21s22;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s13;s14;s16;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000208218 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C19H20N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.2154999999998 0 1 AuxInfo=1/0/N:10,23,21,22,17,16,19,20,14,13,7,8,5,6,18,12,11,15,9,4,3,2,1/E:(3,4)(7,8)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:43O1O1NNCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s1s3;s4;s9;s11;s11;s12;s2s12;s13;s14s16;s15;s18;s18;s19;s20;s21s22;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s13;s14;s16;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27724.inp" -scrdir="/scratch/" chk=000208218-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 000208218 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 16 14 14 12 12 12 12 12 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 15.9949146 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 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 0 0 2 2 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000283 0.000070 0.089821 0.026325 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.533645e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1866.2178033138 270 632 270 82 82 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 0 288.2154999999998 AuxInfo=1/0/N:10,23,21,22,17,16,19,20,14,13,7,8,5,6,18,12,11,15,9,4,3,2,1/E:(3,4)(7,8)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:43O1O1NNCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s1s3;s4;s9;s11;s11;s12;s2s12;s13;s14s16;s15;s18;s18;s19;s20;s21s22;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s13;s14;s16;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.418294 0.000000 2.337341 3.419324 0.000000 4.790452 4.424440 2.874441 0.000000 3.699448 3.638400 1.478693 2.485638 0.000000 2.817385 4.285819 1.479565 2.481920 2.479468 0.000000 4.505356 3.538396 2.478387 1.485845 1.544216 2.903601 0.000000 3.822848 4.190642 2.477787 1.485420 2.905550 1.541232 2.442688 0.000000 1.275145 2.957818 1.383103 4.085918 2.537377 2.474065 3.524473 3.477503 0.000000 6.006985 5.092109 4.282077 1.476465 3.813973 3.810927 2.456587 2.457288 5.387620 0.000000 2.407745 2.968689 2.487555 5.037848 2.970211 3.857994 4.076266 4.750272 1.518164 6.288108 0.000000 3.131730 2.402506 3.577646 5.733776 3.902328 4.878708 4.650254 5.481239 2.558457 6.783911 1.425434 0.000000 3.381009 4.314541 3.195936 5.800820 3.441326 4.560868 4.812711 5.653495 2.530035 7.140198 1.414524 2.451883 0.000000 4.403796 3.552983 4.827185 6.962718 4.950945 6.201178 5.750541 6.838847 3.848099 7.987754 2.456342 1.418431 2.817575 0.000000 3.291350 1.272050 3.865859 5.473400 4.245451 4.904476 4.519753 5.132794 2.977816 6.283283 2.540929 1.507370 3.831553 2.536086 0.000000 4.589466 5.043174 4.552949 7.013688 4.595336 5.954743 5.878180 6.974856 3.833614 8.286274 2.458755 2.837572 1.413576 2.443129 4.339978 0.000000 5.006977 4.736848 5.225040 7.525593 5.241664 6.657481 6.286884 7.488934 4.350033 8.665865 2.841844 2.460560 2.446628 1.412305 3.835148 1.412929 0.000000 4.175506 2.411188 5.232151 6.763650 5.726582 6.129369 5.908849 6.291903 4.218956 7.443220 3.802218 2.600102 4.997990 3.129777 1.498097 5.292468 4.517469 0.000000 4.476171 3.673330 5.958046 7.862541 6.615077 6.869898 7.030630 7.264486 4.739459 8.664544 4.195832 3.045645 5.175822 3.218658 2.551857 5.282358 4.436029 1.421082 0.000000 5.208731 2.863142 6.093533 7.105978 6.482706 6.829963 6.338921 6.686499 5.268301 7.519210 5.025414 3.857952 6.282578 4.358998 2.511466 6.599052 5.770133 1.421494 2.454325 0.000000 5.676485 4.840451 7.291115 9.075692 7.980126 8.104987 8.302856 8.418235 6.075871 9.777800 5.601549 4.447323 6.548013 4.471142 3.839700 6.566466 5.626563 2.454973 1.411481 2.828083 0.000000 6.273783 4.258562 7.403361 8.430831 7.869848 8.074542 7.725781 7.928994 6.497908 8.781572 6.245127 5.034995 7.450335 5.344347 3.811524 7.660106 6.721536 2.454695 2.830665 1.408093 2.451980 0.000000 6.475733 5.077155 7.929059 9.331462 8.533168 8.646986 8.609312 8.717878 6.843839 9.834318 6.487879 5.274411 7.565913 5.391876 4.331723 7.647864 6.661774 2.834638 2.448467 2.446582 1.414353 1.417013 0.000000 4.394774 4.744881 2.115267 2.762221 1.107790 2.775204 2.176474 3.334729 3.285533 4.097319 3.713223 4.803509 3.824937 5.743476 5.302534 4.954154 5.809723 6.786979 7.607014 7.583350 8.988665 8.967571 9.597991 0.000000 3.913953 3.406949 2.119447 3.437541 1.101073 3.419330 2.181015 3.882851 2.647621 4.626790 2.467633 3.245997 2.819931 4.092047 3.807038 3.762585 4.309277 5.301937 6.150130 6.135382 7.536369 7.521631 8.136283 1.798753 0.000000 2.316835 4.491104 2.098158 3.442056 3.404705 1.101978 3.876716 2.191050 2.510733 4.636458 4.019801 4.983801 4.786585 6.332659 4.950925 6.180341 6.843312 5.995670 6.581175 6.726972 7.734059 7.863302 8.316159 3.767500 4.206061 0.000000 3.639901 5.281471 2.112772 2.758011 2.771720 1.106974 3.330094 2.175578 3.231626 4.094369 4.488123 5.662946 4.902089 6.901200 5.868471 6.293047 7.172510 7.145813 7.839202 7.896095 9.103743 9.155668 9.703077 2.607737 3.774170 1.807404 0.000000 4.333636 2.607054 2.778840 2.167928 2.173759 3.330459 1.116602 2.743223 3.450897 2.786608 3.890225 4.136168 4.868465 5.254755 3.715461 5.843289 6.009158 5.014574 6.233366 5.311842 7.443102 6.690308 7.641947 3.087783 2.460384 4.104118 4.027716 0.000000 5.532470 4.279414 3.425707 2.116181 2.172524 3.893121 1.106371 3.394290 4.466965 2.658474 4.787566 5.297827 5.348187 6.226707 5.241961 6.264097 6.658787 6.630783 7.789814 7.000488 9.061677 8.391408 9.328963 2.465249 2.536688 4.918391 4.129099 1.803993 0.000000 4.560839 5.194835 3.427043 2.116468 3.897598 2.172483 3.394741 1.106079 4.403904 2.657919 5.761707 6.526106 6.619416 7.900148 6.137203 7.974556 8.539900 7.210537 8.149356 7.533994 9.240652 8.708132 9.497591 4.138230 4.925508 2.559143 2.471273 3.752180 4.216262 0.000000 3.583088 3.478690 2.782781 2.166322 3.333673 2.178093 2.742325 1.118814 3.405165 2.783012 4.629012 5.098253 5.745220 6.485241 4.476864 7.001825 7.319514 5.483939 6.511309 5.742240 7.579775 6.935413 7.770827 4.033648 4.114239 2.472434 3.092497 2.568300 3.751916 1.801144 0.000000 6.014785 4.623733 4.592166 2.176833 4.234682 4.234292 2.788085 2.791778 5.485419 1.119058 6.330661 6.603306 7.343540 7.804601 5.875465 8.433186 8.638692 6.888461 8.173796 6.783619 9.192309 7.984737 9.113402 4.755645 4.905852 4.916869 4.755225 2.654348 3.079611 3.081542 2.652596 0.000000 6.483683 5.954044 4.874172 2.120448 4.600785 4.086171 3.409933 2.693500 6.009611 1.104997 7.066940 7.644452 7.904088 8.904149 7.128668 9.122136 9.573358 8.238951 9.417480 8.295916 10.495741 9.506168 10.540658 4.752947 5.518967 4.799940 4.229791 3.798638 3.659762 2.416603 3.131278 1.799965 0.000000 6.799103 5.639554 4.875386 2.120864 4.090982 4.597209 2.695631 3.410400 6.031411 1.104996 6.753724 7.232929 7.486616 8.324635 6.821768 8.539096 8.919806 8.032817 9.290595 8.098434 10.432516 9.387796 10.479836 4.231850 4.786740 5.526087 4.747274 3.138896 2.420089 3.658398 3.796617 1.799823 1.788428 0.000000 3.540249 5.026418 3.072062 5.683100 3.362443 4.269936 4.872428 5.526419 2.719125 7.103124 2.171035 3.442012 1.095886 3.913229 4.708370 2.179427 3.440009 5.926196 6.111608 7.189144 7.477097 8.378329 8.505727 3.449772 2.988597 4.523731 4.377761 5.157222 5.397893 6.396338 5.814284 7.460489 7.770766 7.443919 0.000000 5.176929 3.810778 5.711907 7.641456 5.798834 7.039311 6.408558 7.531314 4.727749 8.537882 3.446476 2.175856 3.912804 1.095337 2.736500 3.435958 2.176385 2.860750 2.883166 3.913086 3.931903 4.730914 4.739596 6.656098 4.935166 7.145341 7.811964 5.769770 6.843933 8.592602 7.055578 8.230232 9.482801 8.861312 5.008521 0.000000 5.446778 6.109928 5.297130 7.730637 5.260816 6.648969 6.620863 7.751601 4.702716 9.037732 3.447728 3.933030 2.177332 3.438216 5.435039 1.095479 2.180541 6.366233 6.277372 7.677040 7.512934 8.710405 8.640274 5.421262 4.455876 6.898733 6.837528 6.709795 6.917732 8.714577 7.885480 9.275052 9.850931 9.228105 2.507759 4.344368 0.000000 6.068510 5.653644 6.304124 8.540828 6.240829 7.744346 7.253690 8.560809 5.444502 9.645993 3.937067 3.450561 3.441510 2.177153 4.709280 2.181291 1.095248 5.195394 4.978814 6.377029 6.006648 7.199690 7.039612 6.762765 5.259427 7.935590 8.235340 6.960710 7.539359 9.619270 8.381315 9.601044 10.581629 9.842665 4.348352 2.505639 2.517189 0.000000 4.084301 3.994047 5.673194 7.896394 6.399151 6.655598 7.047577 7.274692 4.358462 8.853564 3.687812 2.716074 4.470795 2.778674 2.774436 4.515534 3.775232 2.182382 1.094720 3.446311 2.176659 3.925037 3.440390 7.304424 5.904055 6.338167 7.539666 6.387094 7.820865 8.170367 6.652439 8.491475 9.595477 9.474074 5.377438 2.703680 5.451377 4.339232 0.000000 5.394803 2.537847 5.902313 6.486283 6.130008 6.567302 5.747022 6.203233 5.306876 6.735361 5.186115 4.134664 6.489913 4.772079 2.683051 6.908639 6.167510 2.167506 3.436917 1.095121 3.922821 2.187441 3.448217 7.236306 5.849080 6.592294 7.628009 4.662393 6.338745 7.037596 5.239965 5.927696 7.531219 7.266343 7.344510 4.414053 7.992631 6.825758 4.337701 0.000000 6.197037 5.797969 7.975430 9.946373 8.737914 8.789219 9.184019 9.228983 6.686643 10.721231 6.168620 5.099207 6.965938 4.975075 4.723795 6.879712 5.952034 3.446757 2.175471 3.923330 1.095377 3.444696 2.179524 9.700291 8.278607 8.343420 9.747180 8.378926 9.961806 10.030678 8.432803 10.179086 11.416652 11.394201 7.864614 4.462358 7.737967 6.224459 2.505327 5.017953 0.000000 7.152598 4.924890 8.161927 8.888748 8.561983 8.746600 8.246259 8.433145 7.361756 9.069634 7.183570 5.990707 8.422812 6.318082 4.684647 8.654744 7.704573 3.447324 3.926102 2.174182 3.444027 1.095440 2.181376 9.668941 8.256345 8.563391 9.840076 7.168269 8.861758 9.155442 7.392149 8.180583 9.765870 9.653493 9.339887 5.668692 9.710916 8.161612 5.020448 2.525724 4.349043 0.000000 7.464267 6.148409 8.994459 10.361564 9.622626 9.667512 9.673926 9.715301 7.897628 10.816329 7.555416 6.345728 8.603705 6.389990 5.427499 8.636014 7.612747 3.930522 3.440854 3.438888 2.179741 2.182191 1.095884 10.688099 9.232100 9.290120 10.729199 8.692676 10.391575 10.453979 8.741432 10.056142 11.494538 11.473791 9.541884 5.682552 9.599724 7.911156 4.344949 4.356359 2.510291 2.512118 0.000000 C19H20N2O2 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 0 288.2154999999998 AuxInfo=1/0/N:10,23,21,22,17,16,19,20,14,13,7,8,5,6,18,12,11,15,9,4,3,2,1/E:(3,4)(7,8)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:43O1O1NNCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s1s3;s4;s9;s11;s11;s12;s2s12;s13;s14s16;s15;s18;s18;s19;s20;s21s22;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s13;s14;s16;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3722971 0.1741964 0.1373042 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= 15931 NPrTT= 81546 LenC2= 13865 LenP2D= 43597. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 5.79D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 263 263 264 264 264 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -994.288414366365 -994.365245922845 -0.076831556480 -994.397952226885 -0.032706304041 -993.815899371479 0.582052855407 -994.623252721851 -0.807353350372 -994.634673824692 -0.011421102842 -994.658629633589 -0.023955808897 -994.660638546863 -0.002008913274 -994.660742636971 -0.000104090108 -994.660760403162 -0.000017766191 -994.660729160086 0.000031243076 -994.660729119624 0.000000040463 -994.660729540567 -0.000000420944 -994.660729831703 -0.000000291136 -994.660729883942 -0.000000052239 -994.660729890253 -0.000000006311 -994.660729890374 -0.000000000121 -994.660729890448 -0.000000000074 -994.660729890473 -0.000000000025 -994.660729890 19 9.896727903784e+02 -6.048895806632e+03 2.198344483050e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=679441549. IVT= 241024 IEndB= 241024 NGot= 939524096 MDV= 270033668 LenX= 270033668 LenY= 269960327 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= 36585 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= 939523392 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=679213237. 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= 36585 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= 1.54D-14 1.00D-09 XBig12= 5.24D+02 1.20D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.54D-14 1.00D-09 XBig12= 1.97D+02 2.55D+00. 129 vectors produced by pass 2 Test12= 1.54D-14 1.00D-09 XBig12= 4.50D-01 5.81D-02. 129 vectors produced by pass 3 Test12= 1.54D-14 1.00D-09 XBig12= 1.84D-04 9.08D-04. 89 vectors produced by pass 4 Test12= 1.54D-14 1.00D-09 XBig12= 4.30D-08 2.19D-05. 5 vectors produced by pass 5 Test12= 1.54D-14 1.00D-09 XBig12= 4.57D-12 1.50D-07. 3 vectors produced by pass 6 Test12= 1.54D-14 1.00D-09 XBig12= 1.99D-15 4.20D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 613 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 275.682 8.404 245.492 -4.890 1.089 157.091 490.576 12.475 455.276 -25.037 8.537 300.820 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4858.400S 2017-11-10T11:20:58.000+01:00 -18.75615 -18.72291 -14.02522 -13.98544 -9.99257 -9.99245 -9.93092 -9.92912 -9.92909 -9.92407 -9.92246 -9.92229 -9.92145 -9.92043 -9.92007 -9.91970 -9.91928 -9.91753 -9.91725 -9.91599 -9.91392 -9.91262 -9.90613 -0.94997 -0.93549 -0.86118 -0.82175 -0.79469 -0.78705 -0.71214 -0.70496 -0.69126 -0.68849 -0.68441 -0.66127 -0.60720 -0.59268 -0.58415 -0.56562 -0.56174 -0.55254 -0.53103 -0.51136 -0.48653 -0.47247 -0.46387 -0.43916 -0.42721 -0.41986 -0.41755 -0.41273 -0.41101 -0.40850 -0.40209 -0.39595 -0.39258 -0.38395 -0.38246 -0.37147 -0.35731 -0.35407 -0.35090 -0.34044 -0.33566 -0.33139 -0.32764 -0.32336 -0.31986 -0.31299 -0.31137 -0.30696 -0.30597 -0.29833 -0.29488 -0.24267 -0.24171 -0.23707 -0.23690 -0.20769 -0.19921 -0.19060 -0.15909 -0.10349 -0.05714 -0.05639 -0.04442 -0.01224 -0.00135 0.07497 0.08282 0.08488 0.09335 0.09633 0.09810 0.10276 0.11641 0.11997 0.12436 0.12583 0.12769 0.13166 0.13328 0.13687 0.14370 0.14553 0.14793 0.15128 0.15749 0.16405 0.17310 0.17923 0.18000 0.18299 0.19219 0.19858 0.20161 0.20532 0.20965 0.21090 0.21776 0.22102 0.22788 0.23219 0.23947 0.24901 0.25132 0.25306 0.26510 0.27081 0.27486 0.28060 0.28208 0.28439 0.29321 0.30024 0.30563 0.31997 0.32335 0.32752 0.32917 0.33720 0.34080 0.34240 0.34923 0.35246 0.35670 0.36259 0.36430 0.36756 0.37170 0.37680 0.38096 0.38624 0.39013 0.39106 0.39769 0.40489 0.41532 0.41926 0.42382 0.42699 0.42951 0.43507 0.44910 0.45011 0.46931 0.47336 0.47804 0.48682 0.49063 0.50098 0.50633 0.51290 0.52520 0.53598 0.53814 0.55932 0.57080 0.57841 0.58139 0.59384 0.60845 0.61463 0.61789 0.62658 0.63911 0.65302 0.66616 0.67789 0.68514 0.69809 0.70845 0.71559 0.74595 0.76824 0.77971 0.80586 0.82412 0.84007 0.85824 0.87455 0.88179 0.89006 0.89837 0.90341 0.91283 0.92094 0.92830 0.93465 0.94554 0.95132 0.96526 0.98347 0.99798 1.00364 1.02245 1.03508 1.04249 1.04547 1.05418 1.08338 1.09635 1.10035 1.11070 1.12102 1.12871 1.14086 1.15148 1.16954 1.18577 1.19268 1.20382 1.21501 1.23030 1.25195 1.27064 1.28201 1.30275 1.31410 1.33943 1.46974 1.48484 1.49792 1.51045 1.54145 1.70332 1.76182 22.26972 22.40563 22.49919 22.50547 22.54538 22.55186 22.57318 22.57543 22.58666 22.58827 22.60717 22.63267 22.66386 22.66778 22.67792 22.67887 22.70879 22.76553 22.78552 31.51150 31.53489 41.55334 41.59144 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 O N N C C C C C 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 -0.269806 -0.232218 -0.116216 -0.065694 -0.361909 -0.383638 -0.383582 -0.371433 0.110520 -0.612977 0.146029 0.169795 -0.347905 -0.384592 0.023902 -0.236465 -0.240692 0.309417 -0.342569 -0.369722 -0.235895 -0.230834 -0.229076 0.216064 0.233065 0.252922 0.221950 0.238255 0.208118 0.211802 0.215685 0.193802 0.221541 0.221009 0.250640 0.265163 0.234539 0.234869 0.267673 0.270293 0.232622 0.232398 0.233150 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 18 19 20 21 22 23 O O N N C C C C C C C C C C C C C C C C C C C -0.269806 -0.232218 -0.116216 -0.065694 0.087220 0.091235 0.062791 0.056053 0.110520 0.023375 0.146029 0.169795 -0.097265 -0.119429 0.023902 -0.001927 -0.005823 0.309417 -0.074896 -0.099429 -0.003273 0.001564 0.004074 0.00000 -5.21157201e-01 4.62710405e-01 -1.03705595e+00 2.75681960e+02 8.40363670e+00 2.45491538e+02 -4.89028899e+00 1.08901683e+00 1.57091132e+02 -9.0019 -0.0007 0.0003 0.0006 2.4136 10.6200 23.9522 30.0745 39.9577 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 23.7783 30.0646 39.8672 49.4790 60.9076 71.2098 92.2730 127.0517 134.8163 170.3299 171.3272 198.7389 212.4919 227.6805 261.2052 299.4762 318.1242 327.8622 348.6941 358.3101 363.1383 400.5264 404.4504 424.0023 436.2486 448.3648 474.9908 546.8833 572.9141 600.9520 613.0346 624.7602 631.8744 676.4659 687.0324 702.7873 710.1001 726.2328 746.0966 772.3049 779.6843 809.2020 838.0605 861.9105 870.6082 895.8280 918.5113 931.8456 949.3426 963.5332 989.3677 991.3066 995.6224 997.9827 1006.3359 1015.5554 1025.0691 1039.2511 1049.9551 1063.0970 1071.1105 1083.6597 1095.1865 1120.9627 1142.2890 1154.4889 1159.0160 1164.9673 1174.2040 1177.3740 1188.6502 1197.3088 1232.2533 1258.7288 1273.5541 1283.4104 1288.1269 1291.4916 1319.9485 1333.0252 1349.2880 1357.5667 1368.1693 1370.3930 1386.3786 1417.1923 1428.7422 1430.3089 1434.5084 1447.3410 1455.3908 1459.6155 1461.1807 1473.3639 1477.5095 1480.2397 1482.1697 1537.7373 1560.3375 1576.9427 1589.1798 1597.1067 1608.3978 2863.3899 2876.3610 2904.9694 2989.0515 2996.3449 3017.9088 3028.9178 3033.7678 3075.0943 3094.9471 3095.9199 3128.0307 3128.9644 3136.4931 3139.8125 3148.4877 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