Gaussian 09 GINC-KIMIK2063 CBGUSER 000264431 EM64L-G09RevD.01 26-Feb-2018 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 360.3425999999997 0 1 AuxInfo=1/0/N:24,21,27,23,22,28,16,17,10,25,14,9,12,15,26,3,19,8,4,5,18,6,7,20,13,11,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.1/rA:46SO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s4;s5;s2s7;s6;s1s11;s8;s7;s9s14;s8;;s13s18;s1s18;s10;s15s21;s12;s17s23;s18;s20;s25;s26s27;s3;s3;s9;s10;s12;s14;s15;s16;s17;s19;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15532.inp" -scrdir="/scratch/" chk=000264431.chk nprocshared=4 mem=3GB #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 000264431 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 32 16 12 12 12 12 12 12 12 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 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 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 R46 R47 R48 R49 R50 1 1 2 3 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 14 14 15 15 16 17 17 18 18 18 19 20 21 21 22 23 23 24 25 25 26 26 27 27 28 13 20 11 4 5 29 30 6 9 7 10 8 12 11 15 14 17 16 31 21 32 13 23 33 19 16 34 22 35 36 24 37 19 20 25 38 26 22 39 40 24 41 42 27 43 28 44 28 45 46 1.7526 1.7455 1.2151 1.5083 1.5049 1.1203 1.1125 1.4396 1.3785 1.4065 1.4063 1.4207 1.4318 1.4963 1.4036 1.4308 1.4325 1.4222 1.0888 1.3947 1.0891 1.471 1.3713 1.0971 1.3582 1.3714 1.0882 1.3945 1.0916 1.0889 1.3716 1.0885 1.4521 1.416 1.4081 1.0845 1.3969 1.4002 1.09 1.0882 1.4253 1.089 1.0886 1.389 1.0881 1.3912 1.0883 1.4125 1.0893 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A79 A80 A81 A82 13 4 4 4 5 5 29 3 3 6 3 3 7 4 4 8 5 5 11 6 6 14 4 4 16 5 5 21 2 2 7 6 6 23 1 1 11 8 8 16 7 7 22 9 9 14 8 8 24 19 19 20 13 13 18 1 1 18 10 10 22 15 15 21 12 12 24 17 17 23 18 18 27 20 20 28 25 25 28 26 26 27 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 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 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 20 5 29 30 29 30 30 6 9 9 7 10 10 8 12 12 11 15 15 14 17 17 16 31 31 21 32 32 7 13 13 23 33 33 11 19 19 16 34 34 22 35 35 14 36 36 24 37 37 20 25 25 18 38 38 18 26 26 22 39 39 21 40 40 24 41 41 23 42 42 27 43 43 28 44 44 28 45 45 27 46 46 92.2465 112.0978 111.2231 108.9966 109.5918 110.7905 103.8375 120.67 119.4932 119.8231 121.5165 119.5124 118.971 118.8382 122.7652 118.3966 121.2181 120.1769 118.5729 119.7722 119.4963 120.7314 120.9622 120.6831 118.3545 120.5694 119.707 119.7225 122.4053 120.7869 116.8035 121.0595 118.5692 120.3648 116.977 112.1922 130.7988 120.1949 118.7563 121.0488 120.3557 119.6988 119.9435 120.407 118.625 120.9678 120.5548 118.5419 120.9032 112.4674 128.249 119.2836 112.8627 125.2502 121.8851 110.2226 127.8192 121.9576 120.2497 119.8981 119.8521 119.6769 120.1747 120.1481 120.3283 120.7544 118.916 120.1628 121.0265 118.8103 118.8913 120.0334 121.0752 117.8689 120.9899 121.1411 120.9963 119.9968 119.0069 121.0019 119.9025 119.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 20 20 13 13 5 5 29 29 30 30 4 4 29 29 30 30 3 3 9 9 3 3 6 6 3 3 10 10 3 3 7 7 4 4 12 12 4 4 8 8 5 5 15 15 5 5 11 11 6 6 17 17 6 6 14 14 4 4 31 31 5 5 32 32 2 2 7 7 6 6 33 33 1 1 11 11 8 8 34 34 7 7 35 35 8 8 37 37 20 20 25 25 19 19 25 25 19 19 20 20 1 1 18 18 10 10 39 39 12 12 41 41 18 18 43 43 20 20 44 44 25 25 45 45 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 13 13 20 20 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 8 8 8 8 12 12 12 12 11 11 11 11 15 15 15 15 14 14 14 14 17 17 17 17 16 16 16 16 21 21 21 21 13 13 13 13 23 23 23 23 19 19 19 19 16 16 16 16 22 22 22 22 24 24 24 24 19 19 19 19 20 20 20 20 25 25 25 25 26 26 26 26 22 22 22 22 24 24 24 24 27 27 27 27 28 28 28 28 28 28 28 28 11 19 18 26 6 9 6 9 6 9 7 10 7 10 7 10 8 12 8 12 16 31 16 31 11 15 11 15 21 32 21 32 14 17 14 17 23 33 23 33 2 13 2 13 22 35 22 35 16 34 16 34 24 37 24 37 14 36 14 36 22 39 22 39 1 19 1 19 24 41 24 41 18 38 18 38 9 36 9 36 21 40 21 40 23 42 23 42 13 38 13 38 1 26 1 26 27 43 27 43 28 44 28 44 15 40 15 40 17 42 17 42 28 45 28 45 27 46 27 46 26 46 26 46 -179.041 -0.8753 0.7846 -179.4896 -121.3331 60.0192 1.7533 -176.8945 115.6468 -63.001 84.7947 -95.0789 -39.2071 140.9194 -153.2038 26.9226 -178.1509 1.8766 0.4925 -179.4801 178.5401 -1.6075 -0.1193 179.7331 2.1964 -179.8933 -177.9294 -0.019 -179.9386 -0.3224 0.1846 179.8008 -0.4864 179.5785 179.4873 -0.4477 -179.7076 1.2165 0.3197 -178.7562 53.6805 -127.0774 -124.2626 54.9796 -0.1603 -179.6461 177.8048 -1.681 0.107 -179.8857 -179.9587 0.0485 0.225 -179.8591 -179.7095 0.2064 -0.2715 179.8996 179.8727 0.0438 -0.1722 179.7037 -179.7884 0.0875 15.609 -162.1473 -163.6462 18.5975 0.0398 -179.5303 179.0992 -0.4709 0.7159 -178.781 178.5563 -0.9405 0.2753 -179.8998 -179.7321 0.0928 0.1742 -179.619 179.6588 -0.1344 0.1394 179.9161 -179.7745 0.0022 -0.1162 179.3999 179.8449 -0.639 -0.5324 179.7229 179.5026 -0.2421 -179.7565 0.3518 0.2024 -179.6893 -179.5786 0.3409 0.1181 -179.9624 -0.0086 179.7847 -179.8846 -0.0913 -0.2747 179.9436 179.3032 -0.4784 -0.05 -179.9855 179.8405 -0.095 0.0403 179.9667 -179.879 0.0473 -0.0745 179.9985 179.8616 -0.0653 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 266 276 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 46 46 46 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= 21736 NPrTT= 111326 LenC2= 18823 LenP2D= 58125. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 3.80D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.00376 0.00676 0.01370 0.01416 0.01602 0.01623 0.01698 0.01701 0.01766 0.01810 0.01825 0.01857 0.01913 0.01924 0.01977 0.01982 0.02006 0.02019 0.02030 0.02041 0.02064 0.02081 0.02089 0.02096 0.02106 0.02110 0.02123 0.02126 0.02135 0.02144 0.02149 0.02161 0.02167 0.02176 0.02238 0.02267 0.02379 0.02546 0.02657 0.04722 0.05169 0.06444 0.10490 0.13418 0.14672 0.15861 0.15962 0.15983 0.15996 0.15999 0.16000 0.16000 0.16001 0.16002 0.16003 0.16005 0.16015 0.16017 0.16078 0.16156 0.21657 0.22006 0.22007 0.22071 0.22103 0.22519 0.22591 0.22662 0.23042 0.23499 0.23766 0.23869 0.24459 0.24672 0.24863 0.24897 0.25027 0.25363 0.25745 0.27904 0.29996 0.30356 0.31236 0.31661 0.32436 0.32641 0.32804 0.33240 0.34319 0.34658 0.34815 0.34842 0.34896 0.34902 0.34936 0.34950 0.34978 0.34995 0.35005 0.35021 0.35028 0.35031 0.35162 0.35467 0.37006 0.37513 0.37920 0.38660 0.38827 0.39794 0.40361 0.41054 0.41848 0.41957 0.42306 0.42617 0.43139 0.44867 0.45277 0.45661 0.46284 0.46468 0.46528 0.47585 0.48691 0.49153 0.49384 0.50048 0.50352 0.52388 0.86721 RFO step: Lambda=-6.64546033D-08. 1 2 0.00161576 0.00000091 0.00000040 0.00000005 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 R46 R47 R48 R49 R50 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 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 3.45178 3.41822 2.40856 2.89953 2.87565 2.08701 2.09460 2.73783 2.64589 2.70371 2.67675 2.74243 2.71359 2.85206 2.68659 2.71051 2.71030 2.70273 2.06924 2.67003 2.07196 2.78716 2.64083 2.06796 2.62707 2.63297 2.07221 2.66578 2.06994 2.07068 2.63818 2.07278 2.72611 2.71404 2.69119 2.06429 2.66537 2.66916 2.07033 2.06979 2.70166 2.07054 2.07033 2.65420 2.07048 2.66533 2.06845 2.69304 2.06935 2.06999 1.55806 2.01087 1.90529 1.88980 1.90318 1.89149 1.85709 2.07863 2.12945 2.07499 2.14136 2.08013 2.06123 2.08364 2.13793 2.06161 2.12004 2.09130 2.06948 2.08640 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0.00003 0.00001 -0.00002 -0.00003 0.00005 0.00005 -0.00003 0.00006 -0.00006 -0.00002 -0.00001 -0.00003 0.00008 0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00000 0.00009 -0.00002 -0.00003 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00009 0.00011 -0.00011 0.00009 0.00009 -0.00011 -0.00006 0.00005 0.00001 0.00000 -0.00003 0.00003 0.00000 0.00002 -0.00002 0.00015 -0.00005 -0.00010 -0.00002 0.00002 0.00000 -0.00002 -0.00003 0.00004 0.00001 -0.00005 0.00004 0.00016 -0.00012 -0.00005 0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00002 0.00002 -0.00004 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00115 0.00121 -0.00106 -0.00057 -0.00036 -0.00060 -0.00022 -0.00045 -0.00034 -0.00057 0.00131 0.00150 0.00115 0.00135 0.00118 0.00138 0.00008 0.00008 0.00030 0.00031 0.00004 0.00013 -0.00020 -0.00010 0.00000 0.00012 -0.00019 -0.00008 -0.00014 -0.00016 0.00005 0.00003 -0.00018 -0.00010 -0.00018 -0.00010 0.00005 0.00024 0.00006 0.00025 -0.00099 -0.00082 -0.00110 -0.00093 0.00003 0.00009 0.00015 0.00021 -0.00006 0.00004 -0.00014 -0.00004 0.00004 0.00003 0.00012 0.00012 -0.00004 0.00009 -0.00013 0.00000 0.00004 0.00004 0.00006 0.00006 0.00116 0.00109 0.00099 0.00092 0.00005 0.00004 -0.00014 -0.00015 -0.00107 -0.00043 -0.00100 -0.00035 0.00017 0.00003 0.00007 -0.00007 0.00005 0.00005 -0.00001 -0.00001 0.00007 0.00006 0.00008 0.00006 0.00025 -0.00040 0.00058 -0.00007 0.00069 0.00023 0.00040 -0.00007 -0.00031 -0.00022 0.00005 0.00013 -0.00049 -0.00026 0.00004 0.00027 -0.00009 -0.00009 -0.00009 -0.00009 -0.00012 -0.00010 -0.00011 -0.00009 0.00000 -0.00004 -0.00008 -0.00012 0.00001 0.00011 -0.00023 -0.00012 -0.00003 -0.00013 0.00001 -0.00009 3.45178 3.41822 2.40859 2.89953 2.87563 2.08698 2.09466 2.73788 2.64586 2.70376 2.67668 2.74241 2.71358 2.85203 2.68666 2.71051 2.71031 2.70272 2.06925 2.67000 2.07196 2.78725 2.64081 2.06793 2.62707 2.63296 2.07220 2.66576 2.06993 2.07068 2.63819 2.07277 2.72613 2.71403 2.69118 2.06430 2.66535 2.66915 2.07032 2.06979 2.70165 2.07054 2.07033 2.65421 2.07048 2.66533 2.06845 2.69303 2.06935 2.06999 1.55806 2.01078 1.90541 1.88970 1.90327 1.89158 1.85698 2.07858 2.12950 2.07500 2.14136 2.08010 2.06126 2.08364 2.13795 2.06159 2.12019 2.09125 2.06938 2.08638 2.08357 2.11323 2.12287 2.08652 2.07377 2.12759 2.06814 2.08745 2.11819 2.09441 2.07043 2.11599 2.08719 2.07998 2.04731 1.96115 2.27303 2.09732 2.07774 2.10813 2.11293 2.08112 2.08848 2.10115 2.08221 2.09983 2.11203 2.06969 2.10147 1.95971 2.24586 2.07762 1.99042 2.13754 2.15497 1.95527 2.20522 2.12267 2.08904 2.09444 2.09969 2.08408 2.09558 2.10350 2.10192 2.09384 2.08742 2.09126 2.10113 2.09079 2.08498 2.09116 2.10705 2.06372 2.11508 2.10438 2.10527 2.09331 2.08461 2.11211 2.08404 2.08703 -3.10112 -0.01556 0.01474 -3.13442 -3.10171 0.05567 -0.95381 2.20358 1.06097 -2.06483 1.48005 -1.62786 -0.66898 2.50629 -2.68364 0.49163 -3.12278 0.01602 0.00352 -3.14087 3.12662 -0.00754 0.00079 -3.13337 0.09121 -3.12525 -3.08372 -0.01699 3.13047 -0.01402 0.02101 -3.12348 -0.00494 3.13658 3.13933 -0.00234 -3.13646 0.01285 0.00237 -3.13150 0.78782 -2.37217 -2.27981 0.84338 0.00037 -3.10219 3.06926 -0.03330 0.00203 -3.13967 -3.13949 0.00200 0.00020 3.14053 -3.14148 -0.00114 -0.00378 3.14028 3.13043 -0.00870 -0.00803 3.12701 3.13650 -0.01165 0.15780 -2.91590 -2.96565 0.24384 -0.00023 -3.13774 3.13368 -0.00384 0.01263 -3.10587 3.08899 -0.02952 0.00229 3.14140 -3.13920 -0.00009 0.01295 -3.12070 3.11534 -0.01831 0.00199 3.14059 -3.13832 0.00028 -0.00122 3.11702 3.14038 -0.02457 -0.01084 3.13791 3.13075 -0.00369 -3.13836 0.00369 0.00323 -3.13789 -3.13173 0.00735 0.00163 3.14071 -0.00920 3.12441 3.13897 -0.01060 -0.00200 -3.14061 3.13553 -0.00308 -0.00086 3.14139 3.14027 -0.00067 0.00084 3.14064 -3.13825 0.00155 -0.00124 -3.14104 3.13970 -0.00009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000010 0.006884 0.001616 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.840506e-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 R46 R47 R48 R49 R50 1 1 2 3 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 14 14 15 15 16 17 17 18 18 18 19 20 21 21 22 23 23 24 25 25 26 26 27 27 28 13 20 11 4 5 29 30 6 9 7 10 8 12 11 15 14 17 16 31 21 32 13 23 33 19 16 34 22 35 36 24 37 19 20 25 38 26 22 39 40 24 41 42 27 43 28 44 28 45 46 1.8266 1.8088 1.2746 1.5344 1.5217 1.1044 1.1084 1.4488 1.4001 1.4307 1.4165 1.4512 1.436 1.5092 1.4217 1.4343 1.4342 1.4302 1.095 1.4129 1.0964 1.4749 1.3975 1.0943 1.3902 1.3933 1.0966 1.4107 1.0954 1.0958 1.3961 1.0969 1.4426 1.4362 1.4241 1.0924 1.4105 1.4125 1.0956 1.0953 1.4297 1.0957 1.0956 1.4045 1.0957 1.4104 1.0946 1.4251 1.0951 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A79 A80 A81 A82 13 4 4 4 5 5 29 3 3 6 3 3 7 4 4 8 5 5 11 6 6 14 4 4 16 5 5 21 2 2 7 6 6 23 1 1 11 8 8 16 7 7 22 9 9 14 8 8 24 19 19 20 13 13 18 1 1 18 10 10 22 15 15 21 12 12 24 17 17 23 18 18 27 20 20 28 25 25 28 26 26 27 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 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 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 20 5 29 30 29 30 30 6 9 9 7 10 10 8 12 12 11 15 15 14 17 17 16 31 31 21 32 32 7 13 13 23 33 33 11 19 19 16 34 34 22 35 35 14 36 36 24 37 37 20 25 25 18 38 38 18 26 26 22 39 39 21 40 40 24 41 41 23 42 42 27 43 43 28 44 44 28 45 45 27 46 46 89.2701 115.2146 109.1653 108.2778 109.0441 108.3744 106.4033 119.097 122.0084 118.8883 122.6908 119.1824 118.1 119.384 122.4943 118.1216 121.4692 119.8227 118.5724 119.5418 119.379 121.0792 121.6324 119.5503 118.8159 121.9012 118.4988 119.5997 121.3541 120.0077 118.6297 121.2369 119.5861 119.1756 117.3021 112.3654 130.2355 120.1663 119.0443 120.7894 121.0618 119.2383 119.6625 120.3865 119.301 120.3124 121.0107 118.5837 120.4056 112.2833 128.6779 119.0388 114.0424 122.4722 123.4722 112.0279 126.3507 121.6197 119.6932 120.0015 120.3042 119.4085 120.0673 120.5226 120.4302 119.9693 119.6001 119.8214 120.3855 119.7928 119.4607 119.8142 120.7251 118.2427 121.1849 120.5722 120.6231 119.9376 119.4394 121.0146 119.407 119.5783 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 20 20 13 13 5 5 29 29 30 30 4 4 29 29 30 30 3 3 9 9 3 3 6 6 3 3 10 10 3 3 7 7 4 4 12 12 4 4 8 8 5 5 15 15 5 5 11 11 6 6 17 17 6 6 14 14 4 4 31 31 5 5 32 32 2 2 7 7 6 6 33 33 1 1 11 11 8 8 34 34 7 7 35 35 8 8 37 37 20 20 25 25 19 19 25 25 19 19 20 20 1 1 18 18 10 10 39 39 12 12 41 41 18 18 43 43 20 20 44 44 25 25 45 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 13 13 20 20 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 8 8 8 8 12 12 12 12 11 11 11 11 15 15 15 15 14 14 14 14 17 17 17 17 16 16 16 16 21 21 21 21 13 13 13 13 23 23 23 23 19 19 19 19 16 16 16 16 22 22 22 22 24 24 24 24 19 19 19 19 20 20 20 20 25 25 25 25 26 26 26 26 22 22 22 22 24 24 24 24 27 27 27 27 28 28 28 28 28 28 28 11 19 18 26 6 9 6 9 6 9 7 10 7 10 7 10 8 12 8 12 16 31 16 31 11 15 11 15 21 32 21 32 14 17 14 17 23 33 23 33 2 13 2 13 22 35 22 35 16 34 16 34 24 37 24 37 14 36 14 36 22 39 22 39 1 19 1 19 24 41 24 41 18 38 18 38 9 36 9 36 21 40 21 40 23 42 23 42 13 38 13 38 1 26 1 26 27 43 27 43 28 44 28 44 15 40 15 40 17 42 17 42 28 45 28 45 27 46 27 46 26 46 26 -177.7468 -0.9609 0.9051 -179.5565 -177.6941 3.224 -54.6366 126.2815 60.8085 -118.2735 84.7259 -93.3555 -38.396 143.5227 -153.8289 28.0898 -178.9263 0.9133 0.1846 -179.9759 179.1399 -0.4391 0.0562 -179.5228 5.2259 -179.0703 -176.6731 -0.9693 179.3709 -0.7942 1.2014 -178.9637 -0.2727 179.7181 179.8807 -0.1284 -179.7088 0.7226 0.1327 -179.4359 45.1956 -135.8686 -130.5604 48.3754 0.0194 -177.7476 175.8472 -1.9198 0.1194 -179.8922 -179.8712 0.1171 0.0091 179.9373 -180.0002 -0.072 -0.2141 179.9193 179.3679 -0.4987 -0.4621 179.1621 179.7048 -0.671 8.9746 -167.1309 -169.9759 13.9186 -0.0162 -179.7819 179.5541 -0.2115 0.7851 -177.929 177.0432 -1.6709 0.1217 179.9869 -179.8665 -0.0013 0.7387 -178.8062 178.4963 -1.0486 0.1099 179.9394 -179.817 0.0124 -0.0843 178.6152 179.897 -1.4035 -0.6606 179.776 179.3561 -0.2073 -179.7976 0.2244 0.1826 -179.7955 -179.4064 0.4359 0.0911 179.9334 -0.5221 179.0207 179.8548 -0.6024 -0.1075 -179.938 179.659 -0.1714 -0.049 179.9906 179.9289 -0.0316 0.0478 179.9393 -179.7956 0.0959 -0.0694 -179.9607 179.8913 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 360.3425999999997 AuxInfo=1/0/N:24,21,27,23,22,28,16,17,10,25,14,9,12,15,26,3,19,8,4,5,18,6,7,20,13,11,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.1/rA:46SO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s4;s5;s2s7;s6;s1s11;s8;s7;s9s14;s8;;s13s18;s1s18;s10;s15s21;s12;s17s23;s18;s20;s25;s26s27;s3;s3;s9;s10;s12;s14;s15;s16;s17;s19;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.954531 0.000000 5.428606 3.047625 0.000000 5.491028 3.771381 1.508272 0.000000 5.222283 3.051517 1.504880 2.499454 0.000000 5.023478 3.779081 2.561708 1.439572 3.627909 0.000000 4.107901 2.379971 2.540828 3.311906 1.406503 4.067621 0.000000 5.714242 5.040821 3.851632 2.462419 4.803311 1.420651 5.206934 0.000000 6.464090 4.982629 2.494490 1.378526 3.048149 2.438559 3.983389 2.810818 0.000000 6.476251 4.385302 2.515412 3.376217 1.406279 4.711267 2.423213 5.744486 3.417309 0.000000 2.752205 1.215122 2.969114 3.514391 2.529587 3.722827 1.496319 4.863197 4.505517 3.807323 0.000000 4.383712 3.105392 2.985569 2.520624 4.068339 1.431827 4.238221 2.450128 3.764312 5.347892 3.458748 0.000000 1.752628 2.338846 4.115391 4.212256 3.663219 4.129640 2.527437 4.939414 5.036737 4.835894 1.471011 3.915212 0.000000 6.688092 6.023357 4.333215 2.825544 5.099836 2.466558 5.655491 1.430756 2.424395 5.743751 5.636067 3.763597 5.678998 0.000000 4.607447 3.455638 3.825420 4.554242 2.435773 5.370066 1.403584 6.397573 4.972934 2.793250 2.493588 5.594183 3.065946 6.692787 0.000000 7.008790 5.995152 3.814481 2.437289 4.387750 2.826308 5.143308 2.429267 1.422223 4.749783 5.484504 4.257315 5.716041 1.371364 6.069439 0.000000 5.834708 5.632517 5.026003 3.774025 6.011497 2.464573 6.235950 1.432453 4.243252 7.064984 5.603214 2.806927 5.473445 2.488699 7.432036 3.738523 0.000000 2.600076 4.646061 6.052681 5.710299 5.555134 5.437972 4.490734 5.701159 6.176421 6.510557 3.784708 5.456121 2.342167 6.188732 4.597217 6.403574 5.976416 0.000000 2.591269 3.615659 4.719708 4.523171 4.116024 4.514688 3.072172 5.024543 5.011383 5.063746 2.572843 4.654880 1.358206 5.481436 3.277124 5.471457 5.602972 1.452073 0.000000 1.745469 4.483619 6.473868 6.241520 6.140839 5.748817 5.011464 6.092149 6.947552 7.258994 3.940143 5.411238 2.521548 6.844903 5.256115 7.227450 6.124045 1.415995 2.384341 0.000000 6.797974 5.043242 3.803260 4.596602 2.432692 5.866630 2.797042 6.836957 4.530296 1.394742 4.292445 6.467954 5.133046 6.764199 2.416302 5.738163 8.134010 6.581550 5.187908 7.425425 0.000000 5.989402 4.671146 4.320039 5.084276 2.815335 6.147647 2.427509 7.125276 5.205714 2.423538 3.782790 6.575536 4.401441 7.191391 1.394457 6.334065 8.299933 5.718236 4.413142 6.527909 1.400208 0.000000 4.548259 3.983124 4.356699 3.769133 5.398779 2.440610 5.416774 2.815945 4.879014 6.697736 4.416810 1.371294 4.555135 4.246684 6.715404 5.074971 2.424313 5.733076 5.252578 5.452321 7.777560 7.789097 0.000000 5.314312 5.205167 5.224159 4.268839 6.253906 2.829738 6.323834 2.435304 5.075949 7.463495 5.421985 2.426085 5.310885 3.741273 7.568706 4.864363 1.371572 5.993837 5.706262 5.825571 8.536546 8.586607 1.425321 0.000000 3.943038 6.019799 7.136402 6.631149 6.589105 6.376176 5.604528 6.392383 6.865634 7.389983 5.095858 6.573293 3.699700 6.651471 5.546733 6.874543 6.616703 1.408071 2.573470 2.436841 7.344743 6.482639 6.779848 6.804479 0.000000 2.826362 5.737556 7.816536 7.509485 7.534522 6.882882 6.404091 7.067141 8.194735 8.651773 5.300589 6.476504 3.909287 7.826898 6.594487 8.342218 6.874243 2.459762 3.705648 1.396941 8.788981 7.846610 6.280116 6.494112 2.844446 0.000000 4.502753 6.985748 8.355508 7.817284 7.884959 7.396116 6.857484 7.308647 8.106018 8.743426 6.187046 7.457312 4.729550 7.639090 6.807440 8.018937 7.298978 2.408752 3.797692 2.771867 8.702172 7.789296 7.445577 7.368654 1.389050 2.440307 0.000000 4.064992 6.867425 8.653214 8.203105 8.295418 7.619187 7.197276 7.611803 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9.472531 7.844299 4.876159 5.895474 9.802480 2.811967 7.873208 6.303103 11.253808 11.409882 0.000000 3.093478 6.084111 8.483795 8.355729 8.274116 8.849489 7.104236 9.115068 8.140323 9.472014 5.836580 9.407729 4.543850 8.900359 7.380472 8.422124 9.887865 3.480951 4.578222 2.187756 9.681869 8.719488 10.138539 10.369974 3.961838 1.094576 3.461177 2.181254 7.981064 9.562356 8.015176 10.380307 9.450042 9.337249 6.711701 8.501322 10.273540 5.604012 10.716107 9.123115 10.709136 11.093336 5.057489 0.000000 5.705740 8.145579 9.551157 9.142210 8.946380 9.944838 7.830327 9.923002 8.279725 9.710441 7.248346 10.996080 5.813924 9.100114 7.605102 8.253724 10.949467 3.438246 4.739763 3.907137 9.535173 8.522605 11.897694 11.879718 2.169570 3.451458 1.095054 2.182676 9.549424 10.631586 7.827293 10.617391 11.219141 9.323246 6.939675 7.775503 11.118596 5.080408 10.334623 8.616946 12.746423 12.717046 2.510838 4.354634 0.000000 5.042689 7.951964 9.944574 9.623877 9.558341 10.221663 8.373196 10.266824 9.064027 10.577181 7.385326 11.033566 5.928178 9.719514 8.387563 9.112586 11.110052 3.926243 5.356606 3.415829 10.591169 9.556389 11.795932 11.835630 3.443887 2.169426 2.184464 1.095393 9.665467 11.052424 8.805743 11.503123 11.204676 9.978433 7.655401 8.887004 11.324235 6.114469 11.526183 9.782142 12.507404 12.574033 4.352549 2.505037 2.504018 0.000000 0.2197414 0.1080493 0.0885729 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= 312 313 314 315 315 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 21736 NPrTT= 111326 LenC2= 18025 LenP2D= 55081. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 4.15D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 301 301 301 303 303 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1472.85239200929 -1472.93936169302 -0.086969683725 -1473.22081920478 -0.281457511761 -1473.26567828946 -0.044859084683 -1473.31376078917 -0.048082499713 -1473.32065556554 -0.006894776368 -1473.32158089150 -0.000925325959 -1473.32165475946 -0.000073867960 -1473.32168349964 -0.000028740178 -1473.32163071067 0.000052788964 -1473.32165093688 -0.000020226210 -1473.32164219058 0.000008746308 -1473.32165238652 -0.000010195948 -1473.32165274955 -0.000000363022 -1473.32165275810 -0.000000008556 -1473.32165275894 -0.000000000836 -1473.32165275911 -0.000000000173 -1473.32165275907 0.000000000045 -1473.32165276 18 1.468215279248e+03 -8.579528175382e+03 3.070997634622e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337458 IEndB= 337458 NGot= 402653184 MDV= 402437667 LenX= 402437667 LenY= 402332250 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.29856921e-01 -6.71888128e-01 -1.36199263e+00 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 16 8 6 6 6 6 6 6 6 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 0.009710566 0.004599649 0.050201523 -0.001539344 0.032963630 0.074893495 -0.004122254 0.007961854 0.023593991 0.004790417 0.000740734 0.013365770 -0.009072929 0.009384261 0.004756885 -0.009146463 -0.004460849 0.007036907 0.005839630 -0.001946864 -0.000278720 0.013215059 0.006964601 -0.011751664 0.000173188 0.003371555 -0.014076726 0.000102110 0.003845045 0.000440744 0.000505631 -0.031462344 -0.065374015 -0.019326148 -0.005355670 -0.000224093 -0.018012635 0.006563901 0.006379568 0.014697865 0.003119911 0.006726875 0.005827156 -0.008132138 0.000183171 -0.014883981 -0.002586208 -0.009115503 -0.004749705 0.002386328 -0.014771940 -0.014029575 0.006055426 -0.010694543 0.013933727 -0.012944293 -0.026620222 0.001525183 -0.001790488 -0.006908250 -0.009777243 -0.002762057 -0.007741742 -0.005547238 -0.008119746 -0.003779699 0.013921320 0.002891087 0.007452992 0.006976692 -0.001689364 0.015161021 -0.003601306 0.000948164 -0.006552991 0.002575267 0.000185608 0.010636023 0.006802817 -0.004710279 -0.008183228 0.009539721 -0.005232322 -0.002690661 -0.005488690 0.000230193 -0.013428645 -0.000042634 -0.004167186 -0.003977058 -0.004387034 -0.001443908 -0.000406507 -0.001999663 0.004368165 0.000089260 0.006172633 0.002153290 0.001027957 0.003934923 0.002241043 -0.003438355 0.001471685 -0.002252618 0.000790553 -0.000150019 0.001359860 -0.004815397 0.003745128 0.002175927 -0.003493175 -0.004794264 0.002135502 -0.002450204 -0.003381666 -0.000249669 -0.002322518 -0.001888447 -0.004348663 -0.001261584 -0.000037100 -0.001144173 0.004187753 0.004801237 0.001359394 0.000784083 -0.001800022 0.000239215 -0.004571417 0.002288584 -0.000490722 0.003679602 0.001803583 -0.001439383 -0.003415555 0.003424236 -0.001515398 0.000956239 0.074893495 0.012479151 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1473.34249936873 -1473.34276171356 -0.000262344829 -1473.34275936479 0.000002348772 -1473.34276353366 -0.000004168870 -1473.34300435439 -0.000240820734 -1473.34301349538 -0.000009140988 -1473.34300168312 0.000011812260 -1473.34301744212 -0.000015758996 -1473.34301820556 -0.000000763447 -1473.34301821636 -0.000000010797 -1473.34301821675 -0.000000000395 -1473.34301821679 -0.000000000032 -1473.34301821684 -0.000000000051 -1473.34301822 13 1.466686369237e+03 -8.334771840318e+03 2.949448192151e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337458 IEndB= 337458 NGot= 402653184 MDV= 402437667 LenX= 402437667 LenY= 402332250 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (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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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 0.74109 1.22726 0.97923 1.00525 1.09462 0.88206 1.79465 1.80202 1.79776 0.21111 0.21005 0.21032 0.65445 0.74775 0.69967 0.45488 0.67606 0.50833 1.13255 0.85912 0.97577 0.88352 1.26479 1.06161 1.03149 0.41785 0.36178 0.23228 1.17417 0.81406 0.71262 0.76748 0.90352 0.88064 0.92606 0.17268 0.14099 0.20795 1.17441 0.81380 0.75401 0.41498 0.82430 0.84756 0.89705 0.03081 0.00200 -0.06126 1.17442 0.81377 0.75381 0.44528 0.87280 0.90174 0.79361 -0.01751 -0.18993 0.10863 1.17434 0.81376 0.74977 0.49902 0.84492 0.86307 0.89898 0.01785 0.02251 -0.05282 1.17434 0.81377 0.75018 0.48177 0.86757 0.91727 0.82136 0.01577 -0.16602 0.15408 1.17436 0.81382 0.75597 0.44093 0.84053 0.86253 0.90086 -0.05799 -0.02419 -0.12265 1.17437 0.81397 0.75020 0.57106 0.84662 0.87429 0.89801 0.17071 0.20838 0.07618 1.17439 0.81399 0.75262 0.55667 0.87740 0.93475 0.80114 0.11065 0.18978 0.20104 1.17456 0.81367 0.78341 0.38843 0.88114 0.76653 0.83963 0.03131 0.10593 0.08941 1.17436 0.81399 0.75158 0.55808 0.85222 0.86658 0.89956 0.20264 0.11860 0.12195 1.17445 0.81377 0.74225 0.69778 0.83653 0.85023 0.88712 0.05866 0.19938 -0.01824 1.17437 0.81401 0.75162 0.56395 0.85205 0.86789 0.89558 0.22397 0.19999 0.11303 1.17439 0.81396 0.75292 0.56174 0.88538 0.93483 0.79001 0.08438 0.18199 0.20335 1.17440 0.81411 0.75275 0.52919 0.83605 0.86034 0.91276 0.11869 0.10067 0.16671 1.17438 0.81400 0.75296 0.55287 0.84430 0.85561 0.91150 0.20543 0.14784 0.17010 1.17434 0.81389 0.75680 0.38393 0.87495 0.83511 0.90669 -0.07188 0.10778 -0.37594 1.17436 0.81384 0.75019 0.59026 0.88812 0.80755 0.92012 0.12818 0.17600 0.14677 1.17440 0.81378 0.73935 0.73088 0.90305 0.82951 0.85001 0.11817 0.20256 0.04525 1.17443 0.81411 0.75619 0.53848 0.89224 0.91151 0.79632 0.17577 -0.02616 0.20846 1.17440 0.81414 0.75300 0.54416 0.87930 0.92663 0.80339 0.07983 0.06705 0.21008 1.17440 0.81409 0.75244 0.54370 0.83239 0.85956 0.91361 0.10878 0.11131 0.16145 1.17441 0.81414 0.75412 0.53159 0.83832 0.86921 0.89912 0.15623 0.18604 0.01805 1.17438 0.81405 0.75232 0.55476 0.88466 0.80689 0.92005 0.15867 0.18994 0.15871 1.17436 0.81409 0.75049 0.54343 0.87496 0.81208 0.93347 0.09464 0.15074 0.11683 1.17441 0.81416 0.75482 0.52040 0.87201 0.81296 0.92196 0.05810 0.19433 0.10795 1.17443 0.81415 0.75751 0.53190 0.88954 0.80742 0.89875 0.17367 0.20977 -0.02523 0.50419 0.20800 0.51023 0.26247 0.51616 0.24935 0.51590 0.23553 0.51942 0.22672 0.51605 0.24745 0.51519 0.21807 0.51671 0.26015 0.51610 0.24808 0.50992 0.20452 0.51548 0.25200 0.51536 0.25088 0.51633 0.25725 0.51623 0.25670 0.51509 0.23951 0.51362 0.23672 0.51522 0.25293 0.51490 0.25152 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 44 45 46 S O C C C C C C C 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 0.303437 -0.220754 -0.700156 0.302342 0.343377 0.168603 0.169912 0.415831 -0.383802 -0.412444 0.125998 -0.359554 -0.241928 -0.456467 -0.382956 -0.265661 -0.428987 0.594341 -0.395378 -0.406970 -0.241339 -0.251979 -0.271753 -0.241241 -0.414431 -0.265082 -0.231097 -0.231912 0.287813 0.227304 0.234488 0.248566 0.253859 0.236496 0.266736 0.223134 0.235816 0.285559 0.232522 0.233761 0.226422 0.227070 0.245395 0.249668 0.231855 0.233582 0.00000 -1.38741666e-02 -6.48707329e-01 -1.51027629e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0353 -1.6488 -3.8387 4.1780 -150.3138 -152.6007 -165.2303 -4.6108 1.2015 11.9967 5.7345 3.4476 -9.1820 -4.6108 1.2015 11.9967 -67.1616 41.4378 -50.9545 62.6830 -33.1198 -32.8485 -3.5999 21.1652 -4.1982 -10.7601 -4727.1717 -10265.8965 -1934.0866 544.2031 219.0528 873.8923 -288.5535 21.4322 -408.1907 -2136.7715 -1144.0525 -1859.1109 -148.0780 -40.2684 222.9553 0 -1473.3430182 7.091E-9 1.784E-5 4.2634297,2.5631806,-6.8266103,-3.4280049,0.8932575,8.9192641 C01 [X(C26H18O1S1)] -0.0138742 -0.6487073 -1.5102763 @ -0.000027676 -0.000053497 0.000007900 0.000036563 0.000022486 0.000023685 -0.000004740 -0.000058567 0.000008436 -0.000027882 0.000003773 -0.000063729 -0.000075395 0.000049154 -0.000040155 0.000014521 0.000021357 0.000004747 0.000045834 0.000014475 0.000013291 -0.000011096 -0.000002546 0.000019155 0.000022238 0.000004583 0.000021534 0.000037518 -0.000011503 0.000018675 -0.000051670 -0.000011173 -0.000020118 -0.000009213 0.000006107 0.000006758 0.000033737 0.000007419 -0.000001039 -0.000009929 -0.000000222 0.000001958 0.000015375 -0.000031615 -0.000007416 0.000005760 -0.000003167 0.000007770 0.000005638 -0.000002331 -0.000010238 0.000004940 -0.000021087 -0.000007744 -0.000017329 -0.000006780 0.000003757 0.000022692 0.000038142 -0.000013673 0.000007716 -0.000010688 0.000008048 -0.000006011 0.000015512 -0.000002242 0.000003601 -0.000013954 -0.000015880 -0.000001472 0.000000646 0.000015630 -0.000005642 0.000001509 0.000002777 0.000003123 0.000018539 -0.000009039 0.000007673 0.000001657 -0.000001986 -0.000005630 0.000004899 -0.000004046 -0.000002828 0.000015016 0.000013147 0.000006644 0.000021338 0.000012200 -0.000012154 -0.000002324 0.000000074 0.000001936 0.000000488 0.000007045 0.000019827 -0.000005943 0.000001198 -0.000002699 -0.000004728 -0.000002027 -0.000007031 0.000002624 -0.000003494 -0.000001225 0.000005239 0.000002580 -0.000002140 -0.000001908 0.000004829 -0.000005313 -0.000006893 -0.000000585 0.000003964 -0.000001434 -0.000001904 -0.000002724 0.000000831 0.000004044 -0.000000852 -0.000001252 0.000004043 -0.000005039 0.000000893 0.000001150 0.000001317 0.000001966 -0.000000966 -0.000002024 -0.000006348 -0.000003462 -0.000001175 0.000001088 -0.000001273 -0.000001728 -0.000001782 -0.000003414 360.3425999999997 AuxInfo=1/0/N:24,21,27,23,22,28,16,17,10,25,14,9,12,15,26,3,19,8,4,5,18,6,7,20,13,11,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.1/rA:46SO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s4;s5;s2s7;s6;s1s11;s8;s7;s9s14;s8;;s13s18;s1s18;s10;s15s21;s12;s17s23;s18;s20;s25;s26s27;s3;s3;s9;s10;s12;s14;s15;s16;s17;s19;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000264431 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C26H18OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 360.3425999999997 0 1 AuxInfo=1/0/N:24,21,27,23,22,28,16,17,10,25,14,9,12,15,26,3,19,8,4,5,18,6,7,20,13,11,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.1/rA:46SO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s4;s5;s2s7;s6;s1s11;s8;s7;s9s14;s8;;s13s18;s1s18;s10;s15s21;s12;s17s23;s18;s20;s25;s26s27;s3;s3;s9;s10;s12;s14;s15;s16;s17;s19;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7120.inp" -scrdir="/scratch/" chk=000264431-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000264431 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 32 16 12 12 12 12 12 12 12 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 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 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| 0.000137 0.000037 0.074676 0.025512 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.585101e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2445.2942427860 324 756 324 99 99 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 46 46 46 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 0 0 0 360.3425999999997 AuxInfo=1/0/N:24,21,27,23,22,28,16,17,10,25,14,9,12,15,26,3,19,8,4,5,18,6,7,20,13,11,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.1/rA:46SO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s4;s5;s2s7;s6;s1s11;s8;s7;s9s14;s8;;s13s18;s1s18;s10;s15s21;s12;s17s23;s18;s20;s25;s26s27;s3;s3;s9;s10;s12;s14;s15;s16;s17;s19;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.002840 0.000000 5.551461 3.035343 0.000000 5.711294 3.807635 1.534365 0.000000 5.346752 3.053583 1.521731 2.580565 0.000000 6.362477 4.549876 2.572026 1.448798 3.913665 0.000000 4.223819 2.429840 2.591239 3.429445 1.430739 4.744169 0.000000 6.989602 5.677531 3.903514 2.503665 5.083612 1.451229 5.810913 0.000000 5.759872 4.438817 2.567510 1.400145 2.931788 2.453447 3.525338 2.837539 0.000000 6.616289 4.403387 2.534573 3.445516 1.416473 4.760720 2.441826 5.846952 3.573288 0.000000 2.825459 1.274554 3.042783 3.664593 2.565027 4.706130 1.509246 5.712511 3.904816 3.841570 0.000000 6.824189 4.699193 2.969265 2.529091 4.483861 1.435969 5.356930 2.476401 3.785480 5.350953 5.201339 0.000000 1.826601 2.383294 4.276574 4.509060 3.769781 5.484732 2.566378 6.214132 4.390392 4.935954 1.474899 6.156363 0.000000 7.010252 6.104300 4.403565 2.869353 5.244105 2.493202 5.835877 1.434340 2.450067 5.891998 5.844617 3.789540 6.100248 0.000000 4.764961 3.556242 3.883275 4.684578 2.468061 6.066127 1.421679 7.056601 4.519231 2.805065 2.520198 6.741086 3.077926 6.907678 0.000000 6.435599 5.574731 3.889304 2.471126 4.360339 2.850624 4.853684 2.450950 1.430225 4.917612 5.059407 4.285622 5.262573 1.393308 5.768277 0.000000 7.929700 6.677324 5.062813 3.810950 6.371080 2.491041 7.113156 1.434231 4.271677 7.143771 6.890009 2.831726 7.381727 2.497653 8.407791 3.766196 0.000000 2.698762 4.728166 6.303887 6.148315 5.718583 7.062616 4.540013 7.397824 5.564796 6.663714 3.815038 7.973257 2.376509 6.886901 4.565272 5.979067 8.539419 0.000000 2.683571 3.700011 4.994584 4.987160 4.297179 6.057639 3.120457 6.575656 4.464641 5.226250 2.599374 6.963985 1.390184 6.152797 3.214131 5.137964 7.820784 1.442594 0.000000 1.808843 4.557678 6.663160 6.572829 6.280242 7.301239 5.085125 7.674271 6.239901 7.400148 3.984603 8.020015 2.554253 7.365556 5.311084 6.665697 8.668817 1.436209 2.390610 0.000000 6.975847 5.113946 3.851078 4.700816 2.473459 6.080535 2.837841 7.087593 4.563887 1.412919 4.344720 6.735812 5.225188 6.958218 2.437584 5.827807 8.433369 6.686453 5.289903 7.560255 0.000000 6.170455 4.770938 4.382150 5.215425 2.861255 6.642530 2.465912 7.625143 4.972568 2.443059 3.828397 7.338740 4.452890 7.417840 1.410672 6.212786 9.004014 5.734710 4.412088 6.619950 1.412459 0.000000 7.765741 5.855455 4.366445 3.805099 5.881188 2.469050 6.723226 2.845967 4.922118 6.720084 6.451748 1.397466 7.308918 4.280294 8.117905 5.120642 2.445001 9.012999 8.120423 8.951749 8.113449 8.734808 0.000000 8.282410 6.759528 5.252686 4.314757 6.706337 2.866238 7.503980 2.463564 5.123254 7.517599 7.209978 2.453703 7.864675 3.775613 8.871693 4.914480 1.396064 9.274941 8.508913 9.255675 8.881557 9.491961 1.429659 0.000000 4.050958 6.120271 7.438826 7.144342 6.785178 8.062878 5.662177 8.225385 6.347363 7.574804 5.139684 9.094349 3.751636 7.506660 5.493419 6.550243 9.366164 1.424116 2.583983 2.465038 7.455826 6.476798 10.105346 10.233757 0.000000 2.878491 5.824958 8.009898 7.837489 7.684264 8.451859 6.494249 8.696672 7.476440 8.806658 5.362105 9.148022 3.955833 8.349977 6.674702 7.746724 9.581489 2.485183 3.720744 1.410451 8.942756 7.962238 9.969344 10.176357 2.867289 0.000000 4.611162 7.101016 8.652765 8.309079 8.087961 9.105757 6.939805 9.174684 7.551313 8.940079 6.252562 10.092303 4.797320 8.461571 6.804512 7.632804 10.206155 2.443028 3.823255 2.812240 8.840419 7.828437 11.007156 11.063774 1.404543 2.468108 0.000000 4.148384 6.975402 8.901841 8.613446 8.477421 9.278942 7.291955 9.387835 8.047925 9.483665 6.343510 10.115957 4.876564 8.845171 7.309458 8.170227 10.304757 2.830921 4.261883 2.421041 9.500297 8.480972 10.945029 11.037192 2.458217 1.410433 1.425096 0.000000 4.993018 2.267005 1.104400 2.164855 2.152234 2.816002 2.759989 4.199472 3.305816 3.363705 2.705664 2.842163 4.007112 4.882451 4.141052 4.529817 5.199313 6.205641 4.984412 6.328521 4.568075 4.879836 4.170635 5.195893 7.460841 7.632668 8.582378 8.656413 0.000000 6.598556 3.911110 1.108416 2.156302 2.146541 2.846190 3.438022 4.204831 3.253808 2.627428 4.044497 2.926765 5.346163 4.855572 4.589319 4.480284 5.221300 7.395321 6.062961 7.760847 4.023046 4.829337 4.249239 5.246425 8.513396 9.108707 9.745677 10.009006 1.771911 0.000000 5.624039 4.405796 2.775449 2.161407 2.526310 3.450105 2.941589 3.932253 1.094993 2.986944 3.609452 4.683335 4.033347 3.429516 3.679924 2.180425 5.366446 5.115641 3.915047 5.971942 3.727529 4.032541 5.906736 6.197118 5.834095 7.259914 7.130803 7.753412 3.582977 3.508457 0.000000 7.502623 5.131139 2.706381 3.491902 2.165783 4.626058 3.432736 5.685339 3.743298 1.096431 4.725326 5.132809 5.869638 5.817907 3.901468 4.984293 6.898416 7.605943 6.180454 8.330171 2.174601 3.434877 6.429331 7.218090 8.498318 9.731440 9.862668 10.413033 3.651231 2.379362 3.369130 0.000000 6.681952 4.213653 2.593228 2.767852 4.080896 2.193455 4.970736 3.472298 4.155976 4.948699 4.856731 1.094318 5.994221 4.679956 6.341619 4.943448 3.925869 8.028151 6.935080 8.035559 6.323721 6.922294 2.154401 3.440548 9.236069 9.217965 10.270670 10.262101 2.262615 2.396085 4.876341 4.758535 0.000000 7.734639 7.093333 5.500094 3.965911 6.310708 3.482571 6.851613 2.187915 3.450511 6.914429 6.815012 4.661873 6.930679 1.096564 7.870267 2.169776 2.720490 7.449349 6.870132 7.927917 7.927713 8.368851 4.910042 4.111896 7.922897 8.790534 8.773392 9.174623 5.958362 5.929036 4.340161 6.817784 5.627867 0.000000 4.329154 3.768215 4.765143 5.495594 3.456124 6.828893 2.177675 7.763972 5.273527 3.900143 2.704174 7.499920 2.820442 7.566789 1.095367 6.425771 9.096701 4.005531 2.840412 4.710932 3.429947 2.172380 8.845250 9.575107 4.902433 6.003382 6.137752 6.604634 4.861022 5.550733 4.443919 4.996574 7.109487 8.483926 0.000000 6.777057 6.261523 4.753117 3.450651 4.956200 3.946174 5.297442 3.448526 2.186360 5.372893 5.572266 5.381352 5.559771 2.164051 5.996696 1.095757 4.658199 5.870571 5.155055 6.721323 6.070402 6.363055 6.192168 5.892892 6.209529 7.732450 7.276303 7.967955 5.435999 5.372948 2.494286 5.503751 6.021644 2.507670 6.576864 0.000000 8.568156 7.586300 6.034082 4.683584 7.264018 3.478078 7.956306 2.182994 4.899845 7.996524 7.720726 3.928566 8.070052 2.712458 9.201694 4.099798 1.096867 8.984401 8.382175 9.139501 9.236218 9.788186 3.444895 2.168443 9.686256 9.956303 10.450165 10.575359 6.216641 6.227467 5.973686 7.750068 5.022725 2.472906 9.859126 4.807713 0.000000 3.735266 4.171414 4.830587 4.794963 3.946052 6.006071 2.904541 6.505871 4.073290 4.636882 2.936622 7.029165 2.180951 5.952239 2.772151 4.773169 7.841280 2.238891 1.092378 3.424032 4.565540 3.731650 8.248224 8.613735 2.942011 4.684765 4.321615 5.026613 5.055557 5.834176 3.318385 5.580165 7.019621 6.675709 2.586062 4.669083 8.387332 0.000000 8.056259 6.185102 4.712713 5.507357 3.459486 6.838892 3.933358 7.797513 5.323577 2.178219 5.440050 7.482932 6.295912 7.628691 3.434289 6.499650 9.122813 7.641837 6.276144 8.580166 1.095570 2.181048 8.828828 9.578655 8.311870 9.948024 9.703895 10.440200 5.497719 4.700404 4.495410 2.502328 7.076470 8.557024 4.340209 6.672900 9.898549 5.477084 0.000000 6.781554 5.671464 5.477332 6.281025 3.956396 7.716321 3.455709 8.657354 5.944310 3.440065 4.695185 8.433475 5.127997 8.369528 2.176667 7.111975 10.050634 6.109919 4.920702 7.059369 2.183144 1.095285 9.829244 10.572230 6.693247 8.330508 8.007578 8.736577 5.954225 5.900271 4.947140 4.345170 8.012052 9.280638 2.501577 7.148659 10.806061 4.205383 2.521566 0.000000 8.310262 6.280926 4.992380 4.690516 6.508462 3.460118 7.348940 3.941616 5.900429 7.335583 7.033327 2.164066 7.967903 5.375949 8.747757 6.192110 3.432964 9.787254 8.890986 9.625390 8.733746 9.366465 1.095680 2.189045 10.942252 10.623249 11.820565 11.674750 4.655942 4.753321 6.837034 7.016748 2.478275 5.987435 9.464344 7.270857 4.345455 9.072510 9.434682 10.460143 0.000000 9.146724 7.714922 6.317560 5.410320 7.785766 3.961745 8.575458 3.458198 6.193153 8.588527 8.227468 3.440824 8.850183 4.662423 9.951789 5.889647 2.167154 10.208858 9.508553 10.119088 9.960663 10.582286 2.191045 1.095573 11.150223 10.964003 11.913456 11.827080 6.210442 6.264131 7.273942 8.254995 4.336071 4.813635 10.640207 6.817932 2.505368 9.651075 10.642329 11.664187 2.515218 0.000000 4.883158 6.566860 7.501446 7.167912 6.736509 8.176497 5.702209 8.301086 6.215664 7.347009 5.463101 9.307436 4.219137 7.452724 5.386166 6.377891 9.510988 2.186350 2.875766 3.460535 7.112623 6.170700 10.365865 10.462603 1.095653 3.962940 2.178462 3.455228 7.679880 8.530600 5.587175 8.242454 9.472531 7.844298 4.876158 5.895474 9.802480 2.811967 7.873208 6.303103 11.253807 11.409882 0.000000 3.093479 6.084111 8.483796 8.355729 8.274117 8.849489 7.104236 9.115068 8.140323 9.472015 5.836580 9.407729 4.543851 8.900360 7.380472 8.422124 9.887866 3.480952 4.578223 2.187756 9.681869 8.719489 10.138540 10.369974 3.961838 1.094576 3.461177 2.181254 7.981065 9.562356 8.015176 10.380307 9.450043 9.337249 6.711701 8.501322 10.273540 5.604013 10.716108 9.123115 10.709136 11.093337 5.057489 0.000000 5.705740 8.145579 9.551158 9.142209 8.946380 9.944838 7.830326 9.923002 8.279725 9.710441 7.248346 10.996080 5.813924 9.100115 7.605102 8.253724 10.949468 3.438247 4.739763 3.907137 9.535173 8.522605 11.897695 11.879718 2.169570 3.451458 1.095055 2.182676 9.549425 10.631586 7.827293 10.617391 11.219142 9.323246 6.939674 7.775504 11.118596 5.080408 10.334623 8.616946 12.746423 12.717047 2.510838 4.354634 0.000000 5.042690 7.951964 9.944575 9.623877 9.558341 10.221663 8.373196 10.266825 9.064028 10.577182 7.385326 11.033566 5.928178 9.719514 8.387564 9.112587 11.110052 3.926244 5.356607 3.415829 10.591169 9.556389 11.795932 11.835630 3.443887 2.169426 2.184464 1.095394 9.665467 11.052424 8.805743 11.503123 11.204676 9.978433 7.655401 8.887004 11.324235 6.114469 11.526184 9.782142 12.507404 12.574034 4.352549 2.505038 2.504017 0.000000 C26H18OS 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 0 0 0 360.3425999999997 AuxInfo=1/0/N:24,21,27,23,22,28,16,17,10,25,14,9,12,15,26,3,19,8,4,5,18,6,7,20,13,11,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.1/rA:46SO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s4;s5;s2s7;s6;s1s11;s8;s7;s9s14;s8;;s13s18;s1s18;s10;s15s21;s12;s17s23;s18;s20;s25;s26s27;s3;s3;s9;s10;s12;s14;s15;s16;s17;s19;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2197413 0.1080493 0.0885729 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= 21736 NPrTT= 111326 LenC2= 18025 LenP2D= 55081. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 4.15D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 300 301 302 302 302 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1472.89351218747 -1472.88770983116 0.005802356313 -1473.16711152883 -0.279401697667 -1470.34409330053 2.823018228296 -1473.01361980149 -2.669526500955 -1473.31282759742 -0.299207795932 -1473.33072758181 -0.017899984393 -1473.34215759631 -0.011430014494 -1473.34273465261 -0.000577056306 -1473.34278912922 -0.000054476604 -1473.34279498634 -0.000005857127 -1473.34298105565 -0.000186069303 -1473.34299952491 -0.000018469260 -1473.34299023945 0.000009285461 -1473.34300036438 -0.000010124935 -1473.34300085269 -0.000000488303 -1473.34300086067 -0.000000007981 -1473.34300086116 -0.000000000497 -1473.34300086126 -0.000000000093 -1473.34300086130 -0.000000000045 -1473.34300086 20 1.466686367447e+03 -8.334771808384e+03 2.949448197290e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 337990 IEndB= 337990 NGot= 402653184 MDV= 402437135 LenX= 402437135 LenY= 402331718 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 402652396 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 141 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 2.23D-14 1.00D-09 XBig12= 9.04D+02 1.52D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.23D-14 1.00D-09 XBig12= 2.11D+02 2.37D+00. 138 vectors produced by pass 2 Test12= 2.23D-14 1.00D-09 XBig12= 9.18D-01 7.51D-02. 138 vectors produced by pass 3 Test12= 2.23D-14 1.00D-09 XBig12= 6.97D-04 1.75D-03. 112 vectors produced by pass 4 Test12= 2.23D-14 1.00D-09 XBig12= 1.85D-07 2.75D-05. 18 vectors produced by pass 5 Test12= 2.23D-14 1.00D-09 XBig12= 2.14D-11 4.76D-07. 3 vectors produced by pass 6 Test12= 2.23D-14 1.00D-09 XBig12= 7.55D-15 5.03D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 685 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 312.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 361.395 -19.008 311.832 62.571 16.036 264.318 670.716 -33.123 587.038 217.001 50.532 670.258 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10667.900S 2018-02-27T01:10:20.000+01:00 -88.12098 -18.75692 -9.99842 -9.95137 -9.95079 -9.93442 -9.93248 -9.92987 -9.92813 -9.92571 -9.92449 -9.92398 -9.92064 -9.92004 -9.91984 -9.91798 -9.91523 -9.91440 -9.91198 -9.91141 -9.90306 -9.90279 -9.90227 -9.90203 -9.90117 -9.90041 -9.90017 -9.89844 -7.72194 -5.74407 -5.73949 -5.73285 -0.95081 -0.82629 -0.79669 -0.78844 -0.76749 -0.74382 -0.72129 -0.71541 -0.70523 -0.69201 -0.67647 -0.66622 -0.66041 -0.65325 -0.62102 -0.60219 -0.56720 -0.55934 -0.55218 -0.54760 -0.54000 -0.53966 -0.51551 -0.49158 -0.46629 -0.46209 -0.45760 -0.44954 -0.43959 -0.43231 -0.42999 -0.42704 -0.40400 -0.40090 -0.39553 -0.39415 -0.38692 -0.37965 -0.37364 -0.37121 -0.36972 -0.36737 -0.36033 -0.35868 -0.35238 -0.34450 -0.33719 -0.33073 -0.32762 -0.32521 -0.32099 -0.31630 -0.31045 -0.30613 -0.29428 -0.28801 -0.28518 -0.28459 -0.26730 -0.24597 -0.23834 -0.23031 -0.22557 -0.21731 -0.21014 -0.20824 -0.18805 -0.11330 -0.06591 -0.06107 -0.04997 -0.04852 -0.03633 -0.02748 -0.01126 -0.00182 0.02173 0.04265 0.05194 0.08330 0.08727 0.09320 0.10058 0.10221 0.10585 0.11536 0.11727 0.12110 0.12396 0.12777 0.13015 0.13429 0.13554 0.13719 0.13889 0.14240 0.15524 0.15743 0.16102 0.17245 0.17592 0.18488 0.18968 0.19238 0.20238 0.20475 0.21010 0.21399 0.22061 0.22225 0.22706 0.23268 0.23956 0.24723 0.24894 0.25205 0.25607 0.26144 0.26496 0.27513 0.28109 0.28285 0.28800 0.29474 0.29866 0.30918 0.31094 0.31363 0.32486 0.32898 0.33148 0.33592 0.33678 0.34046 0.34266 0.34330 0.34790 0.35117 0.35542 0.35789 0.36357 0.36398 0.37048 0.37325 0.37501 0.37756 0.38147 0.38420 0.38818 0.38908 0.39091 0.39290 0.39505 0.39674 0.40188 0.40566 0.40887 0.41037 0.41366 0.41653 0.42218 0.42578 0.42927 0.43792 0.44261 0.45202 0.45374 0.46456 0.46919 0.47163 0.47873 0.48482 0.49637 0.49934 0.50948 0.51042 0.51922 0.52422 0.53136 0.54060 0.55037 0.55573 0.56214 0.57699 0.58498 0.58918 0.59172 0.59579 0.60178 0.60546 0.61259 0.61768 0.62353 0.63912 0.64444 0.65483 0.66087 0.66790 0.67676 0.68730 0.69635 0.71385 0.71556 0.72830 0.73693 0.75160 0.77543 0.78251 0.79008 0.80816 0.82627 0.85576 0.85969 0.86445 0.89521 0.89719 0.90794 0.91820 0.92219 0.93842 0.94249 0.95126 0.95573 0.95799 0.97143 0.98227 0.98495 0.99266 1.00250 1.00765 1.02737 1.03765 1.04656 1.06814 1.08906 1.09967 1.11444 1.12540 1.12910 1.14542 1.15966 1.16849 1.18323 1.19155 1.20319 1.21556 1.23583 1.26184 1.26547 1.28432 1.29931 1.33901 1.34165 1.39517 1.44078 1.45432 1.47911 1.49702 1.50811 1.69458 5.09341 5.12680 5.24650 7.55555 22.26397 22.33314 22.39620 22.48023 22.49064 22.51806 22.55436 22.56081 22.56914 22.57756 22.58338 22.60390 22.62901 22.65183 22.66628 22.67311 22.67686 22.68527 22.70012 22.71725 22.73639 22.74805 22.77207 22.77633 22.78314 22.80578 41.55182 191.83827 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 44 45 46 S O C C C C C C C 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 0.303468 -0.220689 -0.700135 0.302410 0.343452 0.168757 0.170379 0.415846 -0.383911 -0.412488 0.125674 -0.359607 -0.241923 -0.456447 -0.383067 -0.265673 -0.428972 0.594084 -0.395347 -0.406764 -0.241387 -0.252014 -0.271768 -0.241290 -0.414333 -0.265131 -0.231029 -0.231964 0.287795 0.227262 0.234488 0.248539 0.253856 0.236480 0.266720 0.223122 0.235814 0.285520 0.232518 0.233764 0.226422 0.227095 0.245361 0.249676 0.231819 0.233619 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 24 25 26 27 28 S O C C C C C C C C C C C C C C C C C C C C C C C C C C 0.303468 -0.220689 -0.185078 0.302410 0.343452 0.168757 0.170379 0.415846 -0.149424 -0.163949 0.125674 -0.105751 -0.241923 -0.219967 -0.116347 -0.042551 -0.193158 0.594084 -0.109828 -0.406764 -0.008869 -0.018250 -0.045346 -0.014195 -0.168971 -0.015455 0.000790 0.001655 0.00000 8.03563790e-01 2.71265810e-01 1.40818304e+00 3.61395403e+02 -1.90080318e+01 3.11832469e+02 6.25714178e+01 1.60363303e+01 2.64317792e+02 -7.6823 -6.7337 -3.4126 0.0013 0.0015 0.0020 8.0264 17.3047 24.1968 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.7211 16.6779 24.1599 41.2760 55.4118 72.3410 93.2432 106.7979 142.8163 157.6395 175.8030 189.4821 196.4016 211.7547 233.6517 258.5879 288.4991 326.1383 355.5646 391.1350 405.1879 408.9966 409.9379 429.7819 455.7268 470.4814 472.1473 476.3587 503.1591 507.9373 532.1347 540.0497 559.9887 577.5507 592.8749 624.1576 630.6867 658.2667 664.3575 689.7822 703.3406 719.7591 738.2315 741.2936 759.1575 763.1406 779.0274 782.2970 786.5258 805.2397 810.1705 834.2925 856.9523 860.7939 864.9265 873.4295 890.5049 897.4473 912.5340 948.2426 952.8676 962.6572 967.8372 983.2554 988.4563 992.2610 994.3650 1009.0034 1015.3870 1032.3190 1040.6148 1045.6631 1079.4841 1081.0014 1127.4888 1133.0821 1148.8877 1173.1522 1174.3954 1176.5058 1179.2321 1190.4233 1194.9919 1209.6424 1234.0243 1244.3799 1255.6547 1268.6474 1272.6986 1294.2012 1297.1973 1317.0275 1372.4283 1377.8147 1395.8194 1405.3539 1421.5471 1426.4134 1429.4006 1439.0973 1452.8455 1454.4012 1473.6656 1477.3431 1516.9554 1523.5608 1531.9134 1570.0762 1577.6182 1590.5040 1600.3178 1603.1638 1604.2819 1632.6383 2977.9136 3043.3015 3119.3251 3120.6683 3123.6144 3132.0326 3132.6231 3133.7821 3136.5805 3141.1672 3146.6432 3150.0226 3155.1858 3155.4463 3164.4457 3164.6420 3169.5914 3180.3853 6.6272 5.0405 6.8666 5.0340 5.2785 5.4603 6.0107 5.1225 4.6438 5.5046 4.1114 6.3889 5.3519 5.0973 4.8035 4.0281 5.4375 8.9712 5.8232 2.3959 3.8309 3.6997 4.8059 3.2544 4.7841 3.2431 4.7681 8.0304 5.6954 6.8151 2.8845 5.2501 3.2433 5.9335 6.7549 5.0197 3.3131 5.6466 5.7393 6.8430 4.8619 3.6228 2.3262 1.2418 4.1413 1.5374 2.0288 2.4798 3.3724 1.8866 2.4990 4.5385 1.6457 2.6123 1.6221 3.7826 1.5670 1.4684 1.5665 1.5941 1.4015 1.3946 1.5350 1.3581 1.3365 1.3505 1.3310 4.7982 2.6402 2.2969 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