Gaussian 09 GINC-KIMIK2032 CBGUSER 000250572 EM64L-G09RevD.01 10-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 344.30189999999976 0 1 AuxInfo=1/0/N:26,25,23,24,21,22,16,15,19,20,17,18,12,11,7,6,10,14,13,9,8,5,4,2,3,1/E:(3,4)(5,6)(9,10)(11,12)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.3,19.3,20.3,21.3,24.1,25.1/rA:46SO1O1NNCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s4;s5s6;s4;s5s8;s5;s8;s9;s1;s10;s11;s12s15;s13;s13;s14;s14;s17;s18;s19;s20;s21s22;s23s24;s6;s6;s7;s7;s10;s10;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6036.inp" -scrdir="/scratch/" chk=000250572.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 000250572 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 16 14 14 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 1 1 31.9720718 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 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 0 2 2 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 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 1 1 1 1 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 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 2 3 4 13 6 8 7 9 10 7 27 28 29 30 9 11 12 14 31 32 15 33 16 34 17 18 19 20 16 35 36 21 37 22 38 23 39 24 40 25 41 25 42 26 43 26 44 45 46 1.4514 1.4507 1.7465 1.7261 1.489 1.4463 1.4965 1.4275 1.4967 1.5393 1.1157 1.1154 1.1127 1.116 1.4285 1.4009 1.4099 1.5132 1.1164 1.1157 1.3962 1.0905 1.3943 1.09 1.3992 1.3986 1.4042 1.4015 1.3974 1.0869 1.0896 1.3977 1.097 1.3981 1.0953 1.397 1.088 1.3977 1.0908 1.3994 1.0891 1.3994 1.0891 1.3987 1.0886 1.3982 1.0888 1.091 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A83 A84 2 2 2 3 3 4 1 1 6 7 7 9 4 4 4 7 7 27 5 5 5 6 6 29 4 4 9 5 5 8 5 5 5 14 14 31 8 8 15 9 9 16 1 1 17 10 10 19 11 11 16 12 12 15 13 13 21 13 13 22 14 14 23 14 14 24 17 17 25 18 18 25 19 19 26 20 20 26 21 21 22 23 23 24 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 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 24 24 24 25 25 25 26 26 26 3 4 13 4 13 13 6 8 8 9 10 10 7 27 28 27 28 28 6 29 30 29 30 30 9 11 11 8 12 12 14 31 32 31 32 32 15 33 33 16 34 34 17 18 18 19 20 20 16 35 35 15 36 36 21 37 37 22 38 38 23 39 39 24 40 40 25 41 41 25 42 42 26 43 43 26 44 44 22 45 45 24 46 46 118.3922 104.5602 110.1575 108.7161 109.7379 104.2218 113.3108 116.1849 111.3691 116.2973 112.1481 116.3803 110.6593 107.9822 109.842 110.5664 111.075 106.5887 109.5893 107.4651 112.0561 110.0323 110.3225 107.302 121.4966 118.1362 120.2954 121.2877 120.128 118.2587 111.4443 110.0164 111.1891 107.8034 110.6749 105.4872 120.2623 119.8842 119.8524 120.6051 120.19 119.1883 119.7894 119.8873 120.3128 118.6834 121.6266 119.6636 119.8039 119.9258 120.2679 120.7125 119.4174 119.8678 119.8539 120.1074 120.0383 119.8407 120.2705 119.8875 120.0398 120.3431 119.617 120.0388 119.7763 120.1793 119.8588 119.9804 120.1607 119.8694 119.9919 120.1383 120.2188 119.8222 119.9589 120.2654 119.7594 119.9753 120.262 119.8732 119.8647 119.7731 120.0977 120.1292 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D125 2 2 3 3 13 13 2 2 3 3 4 4 1 1 1 8 8 8 1 1 6 6 9 9 9 10 10 10 7 7 10 10 7 7 7 9 9 9 4 4 4 27 27 27 28 28 28 4 4 11 11 4 4 9 9 5 5 8 8 5 5 31 31 32 32 8 8 33 33 9 9 34 34 1 1 18 18 1 1 17 17 10 10 20 20 10 10 19 19 11 11 35 35 13 13 37 37 13 13 38 38 14 14 39 39 14 14 40 40 17 17 41 41 18 18 42 42 19 19 43 43 20 20 44 44 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 4 4 4 4 4 4 13 13 13 13 13 13 6 6 6 6 6 6 8 8 8 8 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 16 16 16 16 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 6 8 6 8 6 8 17 18 17 18 17 18 7 27 28 7 27 28 9 11 9 11 6 29 30 6 29 30 8 12 8 12 14 31 32 14 31 32 5 29 30 5 29 30 5 29 30 5 12 5 12 15 33 15 33 16 34 16 34 19 20 19 20 19 20 16 35 16 35 15 36 15 36 21 37 21 37 22 38 22 38 23 39 23 39 24 40 24 40 12 36 12 36 25 41 25 41 25 42 25 42 26 43 26 43 26 44 26 44 22 45 22 45 21 45 21 45 24 46 24 46 23 46 23 46 45.8731 176.7185 -81.4789 49.3665 161.539 -67.6156 -144.713 34.1137 -12.6569 166.1698 103.6144 -77.5589 79.805 -159.0571 -43.1936 -53.3959 67.742 -176.3945 -105.062 78.0134 26.6918 -150.2329 -39.4314 -158.9783 83.3841 -176.8443 63.6088 -54.0287 13.2661 -173.4007 148.8684 -37.7984 -131.7683 -12.25 104.2385 90.8567 -149.6251 -33.1366 60.4215 178.3801 -63.4161 -59.1738 58.7847 176.9885 -177.298 -59.3395 58.8643 -6.1416 -179.5958 170.7175 -2.7366 179.8516 0.2373 2.8885 -176.7257 -172.5209 5.9841 1.0118 179.5168 -150.2345 31.6457 88.943 -89.1767 -25.9511 155.9291 -1.2624 179.3024 178.352 -1.0832 0.5833 -179.9718 -177.9365 1.5084 179.3534 -0.4198 0.5318 -179.2414 -179.4069 0.1752 -0.5865 178.9956 -178.0022 1.9643 0.1553 -179.8781 178.144 -2.7153 0.0423 179.183 -0.481 -179.9234 178.9522 -0.4902 -0.1694 179.9656 179.6039 -0.261 0.2787 -179.9728 -179.3051 0.4435 -0.1798 179.9012 179.8533 -0.0656 -0.2167 179.7303 -179.3539 0.5931 -0.1362 -179.9872 179.7285 -0.1225 0.0815 179.9325 -179.6667 0.1843 0.0061 -179.9075 179.9249 0.0113 0.1925 -179.8939 -179.7543 0.1592 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 268 276 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= 20100 NPrTT= 102080 LenC2= 16975 LenP2D= 52447. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 4.91D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 54 out of a maximum of 268 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00125 0.00198 0.00297 0.00410 0.00653 0.00785 0.00922 0.01435 0.01508 0.01655 0.01825 0.01954 0.02047 0.02059 0.02083 0.02085 0.02098 0.02102 0.02104 0.02107 0.02108 0.02109 0.02112 0.02117 0.02118 0.02120 0.02123 0.02124 0.02137 0.02151 0.02184 0.02249 0.02377 0.02494 0.03517 0.03820 0.04843 0.05030 0.05201 0.05330 0.06447 0.06525 0.07770 0.08339 0.08979 0.09520 0.10453 0.10926 0.11518 0.12797 0.13461 0.14183 0.15158 0.15250 0.15702 0.15841 0.15892 0.15977 0.15984 0.15995 0.16003 0.16004 0.16007 0.16009 0.16048 0.16097 0.16189 0.16690 0.17858 0.20407 0.20506 0.21633 0.21968 0.21982 0.22028 0.22207 0.22559 0.23054 0.23314 0.23896 0.24226 0.24841 0.24909 0.27183 0.28239 0.30824 0.30962 0.31793 0.31967 0.32072 0.32126 0.32336 0.32553 0.32883 0.33537 0.34060 0.34276 0.34690 0.34740 0.34829 0.34871 0.34913 0.34927 0.34956 0.35003 0.35046 0.35093 0.35122 0.35238 0.38435 0.38604 0.40575 0.40918 0.41369 0.41721 0.42412 0.43477 0.44621 0.44978 0.45315 0.45479 0.45512 0.45726 0.45902 0.46109 0.46333 0.46953 0.47557 0.49170 0.50085 0.67891 RFO step: Lambda=-4.17072597D-08. 1 2 0.00100545 0.00000065 0.00000021 0.00000002 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 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 A83 A84 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 D125 3.13166 3.11826 4.38613 3.57309 2.80863 2.62652 2.80330 2.62240 2.78309 2.91072 2.09705 2.09146 2.08687 2.09728 2.75850 2.70746 2.70034 2.89703 2.09044 2.09774 2.63852 2.07040 2.64977 2.06576 2.65611 2.65483 2.67836 2.67391 2.69579 2.06790 2.07088 2.67305 2.06956 2.67287 2.06851 2.66971 2.07475 2.67035 2.07060 2.67433 2.06977 2.67482 2.06964 2.67274 2.07073 2.67187 2.07081 2.07038 2.07037 2.09607 1.84155 1.85996 1.93227 1.85320 1.86912 1.71567 1.88831 2.00629 2.06268 2.06597 2.12064 1.99103 1.85599 1.88745 1.94127 1.89921 1.88544 1.92415 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0.00002 0.00000 0.00001 -0.00005 0.00003 -0.00001 0.00001 0.00001 -0.00001 0.00006 0.00004 0.00001 0.00005 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 0.00002 0.00001 0.00003 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00012 -0.00015 -0.00023 -0.00033 0.00014 0.00082 -0.00023 0.00019 0.00001 -0.00006 -0.00003 0.00005 -0.00012 0.00008 -0.00002 -0.00004 0.00009 0.00000 -0.00011 -0.00001 -0.00009 0.00009 0.00002 0.00011 0.00000 0.00001 -0.00001 -0.00004 0.00006 -0.00002 -0.00001 0.00005 0.00000 0.00002 -0.00002 -0.00004 0.00001 0.00000 -0.00002 0.00003 0.00000 -0.00004 0.00004 -0.00006 0.00002 -0.00003 0.00006 -0.00003 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00004 -0.00003 -0.00002 -0.00008 0.00011 0.00002 0.00000 -0.00002 0.00001 0.00003 -0.00003 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00038 0.00036 0.00087 0.00085 0.00041 0.00039 -0.00065 -0.00071 -0.00084 -0.00090 -0.00075 -0.00080 -0.00014 -0.00021 -0.00017 -0.00024 -0.00030 -0.00027 0.00021 0.00005 0.00005 -0.00010 -0.00034 -0.00037 -0.00044 -0.00018 -0.00022 -0.00029 0.00016 0.00018 -0.00001 0.00001 -0.00033 -0.00028 -0.00030 -0.00016 -0.00011 -0.00013 0.00036 0.00033 0.00053 0.00036 0.00033 0.00053 0.00032 0.00029 0.00049 0.00000 -0.00002 0.00015 0.00014 -0.00004 0.00018 -0.00019 0.00003 -0.00006 -0.00012 -0.00005 -0.00011 0.00059 0.00059 0.00052 0.00053 0.00058 0.00058 0.00014 0.00016 -0.00009 -0.00007 0.00000 -0.00004 0.00006 0.00001 -0.00002 0.00000 0.00004 0.00006 0.00005 0.00000 -0.00001 -0.00006 0.00001 -0.00003 0.00001 -0.00003 0.00001 0.00006 0.00001 0.00007 -0.00005 0.00000 -0.00007 -0.00002 -0.00004 -0.00001 -0.00006 -0.00003 -0.00003 -0.00002 0.00003 0.00004 0.00001 -0.00001 0.00005 0.00003 -0.00005 0.00001 -0.00011 -0.00005 0.00000 -0.00002 -0.00003 -0.00004 0.00004 0.00005 0.00002 0.00004 -0.00005 0.00002 -0.00004 0.00003 0.00007 0.00001 0.00001 -0.00005 -0.00007 0.00001 0.00006 0.00005 0.00003 -0.00003 0.00007 0.00006 -0.00003 0.00006 -0.00001 -0.00002 -0.00002 0.00001 0.00002 0.00000 0.00002 0.00004 0.00001 -0.00004 0.00002 -0.00001 0.00000 0.00001 -0.00004 0.00004 0.00004 -0.00001 0.00003 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00009 -0.00017 -0.00022 -0.00026 0.00017 0.00068 -0.00009 0.00032 0.00003 -0.00005 0.00003 0.00004 -0.00016 0.00006 -0.00002 -0.00003 0.00013 0.00002 -0.00012 0.00000 -0.00012 0.00016 -0.00002 0.00010 -0.00003 0.00004 -0.00001 -0.00003 0.00005 -0.00001 0.00007 0.00008 -0.00006 0.00001 -0.00004 -0.00006 0.00001 0.00002 -0.00003 0.00003 0.00000 -0.00003 0.00000 -0.00005 0.00004 -0.00012 0.00015 -0.00003 0.00001 -0.00002 0.00001 -0.00003 0.00003 0.00000 -0.00001 0.00006 -0.00006 -0.00005 -0.00008 0.00013 0.00003 0.00000 -0.00003 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00080 0.00091 0.00123 0.00133 0.00078 0.00088 -0.00088 -0.00105 -0.00102 -0.00119 -0.00090 -0.00106 0.00000 -0.00009 -0.00005 -0.00032 -0.00042 -0.00037 0.00002 -0.00006 0.00011 0.00004 -0.00035 -0.00048 -0.00053 -0.00047 -0.00059 -0.00065 0.00014 0.00002 0.00025 0.00013 0.00011 0.00023 0.00017 0.00001 0.00012 0.00006 0.00042 0.00044 0.00065 0.00047 0.00050 0.00071 0.00038 0.00041 0.00062 0.00000 0.00012 0.00008 0.00019 -0.00013 0.00022 -0.00020 0.00014 0.00001 -0.00008 -0.00011 -0.00020 -0.00067 -0.00075 -0.00082 -0.00090 -0.00073 -0.00081 0.00012 0.00022 -0.00024 -0.00014 0.00003 -0.00005 0.00012 0.00003 -0.00009 -0.00005 0.00008 0.00012 0.00013 0.00012 -0.00004 -0.00005 -0.00004 -0.00009 0.00004 -0.00001 0.00007 0.00015 -0.00001 0.00007 -0.00003 0.00005 -0.00014 -0.00005 -0.00006 -0.00002 -0.00010 -0.00006 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00004 0.00004 -0.00004 0.00001 -0.00012 -0.00007 0.00000 0.00000 -0.00004 -0.00004 0.00003 0.00004 0.00003 0.00003 -0.00004 0.00003 -0.00005 0.00003 0.00007 -0.00001 0.00002 -0.00006 3.13159 3.11827 4.38619 3.57315 2.80866 2.62649 2.80336 2.62246 2.78306 2.91078 2.09705 2.09144 2.08685 2.09729 2.75853 2.70747 2.70036 2.89707 2.09045 2.09771 2.63854 2.07039 2.64977 2.06577 2.65607 2.65487 2.67840 2.67391 2.69582 2.06790 2.07088 2.67308 2.06955 2.67287 2.06851 2.66971 2.07476 2.67038 2.07059 2.67432 2.06977 2.67483 2.06965 2.67277 2.07074 2.67186 2.07082 2.07038 2.07038 2.09597 1.84138 1.85974 1.93201 1.85337 1.86980 1.71558 1.88863 2.00631 2.06263 2.06601 2.12068 1.99087 1.85606 1.88743 1.94124 1.89934 1.88547 1.92403 1.89782 1.92727 1.91658 1.91065 1.88708 2.15653 2.04727 2.07761 2.08576 2.13260 2.06464 2.01008 1.86295 1.92479 1.89677 1.91019 1.85174 2.12019 2.04136 2.12125 2.10638 2.09568 2.08111 2.05612 2.06817 2.15889 2.08219 2.12204 2.07827 2.07901 2.10495 2.09907 2.11643 2.07742 2.08933 2.05466 2.09592 2.13216 2.05506 2.10049 2.12729 2.10450 2.08982 2.08886 2.10216 2.08252 2.09839 2.09755 2.08813 2.09749 2.09737 2.08838 2.09742 2.09574 2.09192 2.09551 2.09897 2.09024 2.09397 2.10280 2.09028 2.09007 2.08669 2.09782 2.09866 0.47261 2.56330 -1.82032 0.27037 2.44940 -1.74310 -2.64694 0.49154 -0.39335 2.74513 1.67194 -1.47277 1.38859 -2.74838 -0.72699 -0.61143 1.53478 -2.72702 -1.79499 1.41141 0.10218 -2.97461 -0.69559 -2.79753 1.41787 2.71827 0.61633 -1.45146 0.21440 -2.94790 3.07478 -0.08751 -2.10890 -0.00197 2.00207 1.31443 -2.86183 -0.85779 0.89791 2.98853 -1.22544 -1.20123 0.88939 2.95860 3.00687 -1.18569 0.88352 0.11537 -3.00632 -3.09209 0.06940 3.04753 -0.06432 -0.03229 3.13904 3.09868 -0.03782 -0.06338 3.08331 -2.76653 0.41526 1.42829 -1.67310 -0.58669 2.59510 -0.01264 -3.13568 3.09785 -0.02518 0.01917 -3.12349 -3.12747 0.01305 -3.14133 0.03188 0.00356 -3.10642 3.14084 -0.02844 -0.00407 3.10984 -3.09382 0.04751 0.00859 -3.13326 3.09625 -0.06156 -0.00523 3.12014 0.01999 -3.12053 -3.14010 0.00257 0.00270 -3.13285 3.11198 -0.02357 -0.00167 3.13463 -3.11512 0.02118 -0.00538 -3.14130 3.13647 0.00055 -0.00135 3.13587 -3.12657 0.01065 -0.00829 -3.14046 3.12722 -0.00495 0.00776 3.13994 -3.12852 0.00366 -0.00128 -3.13676 3.13463 -0.00085 0.00462 3.14011 -3.13259 0.00289 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000008 0.005240 0.001005 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.821760e-08 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 1 1 1 1 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 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 2 3 4 13 6 8 7 9 10 7 27 28 29 30 9 11 12 14 31 32 15 33 16 34 17 18 19 20 16 35 36 21 37 22 38 23 39 24 40 25 41 25 42 26 43 26 44 45 46 1.6572 1.6501 2.321 1.8908 1.4863 1.3899 1.4834 1.3877 1.4727 1.5403 1.1097 1.1068 1.1043 1.1098 1.4597 1.4327 1.429 1.533 1.1062 1.1101 1.3962 1.0956 1.4022 1.0932 1.4056 1.4049 1.4173 1.415 1.4266 1.0943 1.0959 1.4145 1.0952 1.4144 1.0946 1.4127 1.0979 1.4131 1.0957 1.4152 1.0953 1.4155 1.0952 1.4144 1.0958 1.4139 1.0958 1.0956 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A83 A84 2 2 2 3 3 4 1 1 6 7 7 9 4 4 4 7 7 27 5 5 5 6 6 29 4 4 9 5 5 8 5 5 5 14 14 31 8 8 15 9 9 16 1 1 17 10 10 19 11 11 16 12 12 15 13 13 21 13 13 22 14 14 23 14 14 24 17 17 25 18 18 25 19 19 26 20 20 26 21 21 22 23 23 24 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 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 24 24 24 25 25 25 26 26 26 3 4 13 4 13 13 6 8 8 9 10 10 7 27 28 27 28 28 6 29 30 29 30 30 9 11 11 8 12 12 14 31 32 31 32 32 15 33 33 16 34 34 17 18 18 19 20 20 16 35 35 15 36 36 21 37 37 22 38 38 23 39 39 24 40 40 25 41 41 25 42 42 26 43 43 26 44 44 22 45 45 24 46 46 120.0958 105.5131 106.5678 110.7108 106.1807 107.0925 98.3007 108.1923 114.9517 118.1826 118.3716 121.5038 114.0778 106.3407 108.1429 111.2266 108.8169 108.028 110.2457 108.7371 110.4313 109.803 109.4731 108.1155 123.5618 117.2973 119.0387 119.5072 122.1866 118.296 115.1653 106.7349 110.2859 108.6763 109.4481 106.1003 121.4775 116.96 121.5404 120.6853 120.0737 119.2403 117.8067 118.4999 123.6932 119.3075 121.575 119.078 119.1181 120.6061 120.2672 121.2642 119.026 119.7098 117.7236 120.0837 122.1669 117.749 120.3538 121.8774 120.5776 119.7379 119.6845 120.4449 119.3192 120.2293 120.1818 119.6413 120.176 120.1696 119.656 120.1737 120.0773 119.8583 120.0636 120.261 119.7635 119.975 120.4809 119.7642 119.7528 119.5595 120.1962 120.2434 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D124 2 2 3 3 13 13 2 2 3 3 4 4 1 1 1 8 8 8 1 1 6 6 9 9 9 10 10 10 7 7 10 10 7 7 7 9 9 9 4 4 4 27 27 27 28 28 28 4 4 11 11 4 4 9 9 5 5 8 8 5 5 31 31 32 32 8 8 33 33 9 9 34 34 1 1 18 18 1 1 17 17 10 10 20 20 10 10 19 19 11 11 35 35 13 13 37 37 13 13 38 38 14 14 39 39 14 14 40 40 17 17 41 41 18 18 42 42 19 19 43 43 20 20 44 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 4 4 4 4 4 4 13 13 13 13 13 13 6 6 6 6 6 6 8 8 8 8 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 16 16 16 16 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 6 8 6 8 6 8 17 18 17 18 17 18 7 27 28 7 27 28 9 11 9 11 6 29 30 6 29 30 8 12 8 12 14 31 32 14 31 32 5 29 30 5 29 30 5 29 30 5 12 5 12 15 33 15 33 16 34 16 34 19 20 19 20 19 20 16 35 16 35 15 36 15 36 21 37 21 37 22 38 22 38 23 39 23 39 24 40 24 40 12 36 12 36 25 41 25 41 25 42 25 42 26 43 26 43 26 44 26 44 22 45 22 45 21 45 21 45 24 46 24 46 23 46 23 27.0323 146.8141 -104.3671 15.4148 140.2956 -99.9226 -151.6077 28.2231 -22.4786 157.3521 95.8467 -84.3225 79.5603 -157.4651 -41.6508 -35.0142 87.9604 -156.2253 -102.8464 80.8713 5.8478 -170.4346 -39.8339 -160.2592 81.2684 155.7722 35.3469 -83.1256 12.2762 -168.903 176.1575 -5.0217 -120.8374 -0.1258 114.7008 75.3107 -163.9777 -49.1511 51.4224 171.2049 -70.25 -68.8527 50.9299 169.4749 172.2589 -67.9585 50.5865 6.6105 -172.2561 -177.1683 3.9652 174.6183 -3.6976 -1.8385 179.8455 177.541 -2.1626 -3.6246 176.6719 -158.4722 23.8357 81.8822 -95.81 -33.5728 148.7351 -0.7312 -179.6737 177.5075 -1.435 1.0963 -178.96 -179.1976 0.746 -179.9795 1.8292 0.1992 -177.992 179.9491 -1.6366 -0.2308 178.1835 -177.2601 2.7276 0.4902 -179.5221 177.3985 -3.5357 -0.2988 178.767 1.1472 -178.7961 -179.9067 0.1501 0.1579 -179.4979 178.309 -1.3468 -0.0947 179.6019 -178.4832 1.2133 -0.3078 -179.9832 179.7045 0.0291 -0.0748 179.6719 -179.1321 0.6146 -0.475 -179.9354 179.1789 -0.2816 0.4425 179.9029 -179.2525 0.208 -0.0706 -179.7252 179.6041 -0.0505 0.2609 179.9153 -179.4852 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 344.30189999999976 AuxInfo=1/0/N:26,25,23,24,21,22,16,15,19,20,17,18,12,11,7,6,10,14,13,9,8,5,4,2,3,1/E:(3,4)(5,6)(9,10)(11,12)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.3,19.3,20.3,21.3,24.1,25.1/rA:46SO1O1NNCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s4;s5s6;s4;s5s8;s5;s8;s9;s1;s10;s11;s12s15;s13;s13;s14;s14;s17;s18;s19;s20;s21s22;s23s24;s6;s6;s7;s7;s10;s10;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.451444 0.000000 1.450676 2.492704 0.000000 1.746473 2.536019 2.603952 0.000000 4.052993 4.833920 3.825255 2.928452 0.000000 2.706555 2.908885 3.323794 1.489005 2.480615 0.000000 3.353360 3.748743 3.294356 2.490751 1.496470 1.539290 0.000000 2.715027 3.854747 3.061591 1.446344 2.489233 2.424560 2.850277 0.000000 3.703141 4.790222 3.589558 2.508255 1.427479 2.805312 2.483928 1.428491 0.000000 5.108436 5.907361 4.496857 4.288677 1.496689 3.831357 2.483603 3.758170 2.485231 0.000000 3.385093 4.600661 3.843751 2.442407 3.760053 3.666425 4.250541 1.400888 2.453991 4.913675 0.000000 4.879707 6.087775 4.631007 3.776017 2.458868 4.189338 3.790379 2.436316 1.409932 2.922664 2.803514 0.000000 1.726123 2.610154 2.602938 2.740604 5.294896 4.077568 4.892379 3.274045 4.532708 6.381500 3.196859 5.412912 0.000000 6.454848 7.250031 5.950843 5.396377 2.487145 4.856918 3.652274 4.691680 3.298156 1.513209 5.688367 3.252053 7.636882 0.000000 4.641295 5.934882 4.825389 3.731193 4.246846 4.799318 5.110300 2.425507 2.825910 5.132898 1.396156 2.426351 4.365810 5.646452 0.000000 5.255550 6.561560 5.149991 4.242478 3.734628 5.001681 4.919169 2.796829 2.435955 4.302019 2.416895 1.394343 5.339007 4.580213 1.397398 0.000000 2.708673 3.816637 2.928878 3.665051 5.739081 5.065957 5.608786 3.712597 4.797293 6.624985 3.348229 5.380117 1.399167 7.857282 4.155488 5.103527 0.000000 2.709538 3.022632 3.877597 3.403899 6.241460 4.636707 5.749032 4.098931 5.482572 7.470486 3.833673 6.371518 1.398619 8.652319 5.036159 6.181662 2.426764 0.000000 7.505890 8.396403 6.821476 6.580152 3.730225 6.173669 4.916286 5.741999 4.315869 2.510267 6.594751 3.911947 8.601494 1.404232 6.323211 5.088023 8.637231 9.702500 0.000000 6.917022 7.578877 6.682144 5.599795 2.889295 4.870690 3.923250 4.982042 3.717909 2.545220 5.950214 3.750164 8.094970 1.401492 5.955851 4.979886 8.481690 8.941382 2.425699 0.000000 4.007833 4.967165 4.319856 4.837778 6.980499 6.289692 6.935098 4.783103 5.911289 7.881709 4.074651 6.309542 2.420407 9.035925 4.655932 5.761358 1.397740 2.800887 9.763265 9.628516 0.000000 4.008569 4.386931 5.012138 4.642798 7.398851 5.949233 7.048955 5.088363 6.479445 8.604484 4.481379 7.173154 2.420081 9.734944 5.455645 6.734360 2.800520 1.398097 10.716972 10.035472 2.427003 0.000000 8.775411 9.648561 8.168443 7.717730 4.870551 7.254356 6.077019 6.828376 5.407490 3.800292 7.587198 4.845124 9.831779 2.426467 7.183560 5.880452 9.873840 10.875881 1.397045 2.797217 10.948612 11.859901 0.000000 8.278288 8.948177 8.052571 6.902377 4.262214 6.186374 5.308443 6.203182 4.943142 3.823583 7.033552 4.713374 9.392012 2.424664 6.860509 5.784427 9.737158 10.203377 2.796154 1.397721 10.827344 11.248060 2.419418 0.000000 4.517012 5.194876 5.187195 5.237730 7.719281 6.662370 7.561020 5.375780 6.662545 8.783429 4.583629 7.143187 2.790954 9.905140 5.281610 6.542985 2.420688 2.421067 10.742119 10.345909 1.399422 1.399354 11.890942 11.533543 0.000000 9.119511 9.896872 8.714187 7.860603 5.087705 7.263269 6.243365 7.030444 5.672983 4.316455 7.784749 5.192517 10.190291 2.803996 7.428654 6.196544 10.376023 11.105934 2.423862 2.424564 11.440915 12.106413 1.398713 1.398194 12.258969 0.000000 3.640276 3.812470 4.360027 2.118444 2.736585 1.115744 2.195668 2.725687 3.017789 4.153301 3.802908 4.250231 4.774675 4.871121 4.831489 5.008858 5.773465 5.139935 6.243152 4.577032 6.888784 6.366864 7.163392 5.773094 7.142573 6.966895 0.000000 2.786870 2.403949 3.558237 2.142116 3.459215 1.115382 2.201872 3.386699 3.887574 4.673082 4.530266 5.284832 4.231135 5.749716 5.763781 6.069252 5.385995 4.619632 7.069191 5.740378 6.600072 5.991055 8.161112 7.044945 6.853195 8.154105 1.788730 0.000000 4.313523 4.446264 4.272911 3.453659 2.115912 2.186550 1.112722 3.869853 3.371327 2.733998 5.256884 4.560500 5.906828 3.635643 6.071217 5.777048 6.689967 6.676164 4.930862 3.692129 8.019205 8.007666 5.975102 5.005955 8.599152 6.009779 2.529706 2.540847 0.000000 3.019067 3.409661 2.594531 2.782916 2.176919 2.192700 1.115951 3.243920 2.982362 2.730641 4.595553 4.237128 4.656641 4.134747 5.478378 5.324232 5.276823 5.658173 5.224205 4.690872 6.660008 6.966172 6.500672 6.082172 7.393173 6.867095 3.121965 2.543880 1.795022 0.000000 5.308849 5.893153 4.624608 4.691591 2.151794 4.000929 2.479521 4.469194 3.371324 1.116378 5.734964 4.003402 6.762744 2.137550 6.109443 5.370430 7.098245 7.852284 2.998759 3.036892 8.424009 9.068489 4.242102 4.270325 9.318949 4.759139 4.435977 4.625782 2.407225 2.496833 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2.845519 0.000000 5.757055 6.351606 5.235921 4.885665 2.129527 4.547330 3.238866 4.124747 2.746490 1.110076 5.102076 2.790115 7.441865 2.171570 5.106828 4.100296 7.804432 8.478363 2.684920 3.419706 9.169387 9.744542 4.077172 4.593584 10.048376 4.860510 4.922553 5.373675 3.516960 3.397516 1.771177 0.000000 3.507568 4.978341 3.896500 2.580822 4.618261 4.050775 4.843076 2.162493 3.469010 5.941521 1.095607 3.928681 3.445058 6.614986 2.179509 3.441610 3.342267 4.325905 7.770136 6.472942 4.168264 4.985023 8.664331 7.519081 4.913001 8.556476 4.414906 4.623587 5.871363 5.021451 6.674318 6.107844 0.000000 6.032964 7.059601 5.585990 4.684009 2.725836 4.906466 4.187257 3.478019 2.191448 2.585979 3.926559 1.093152 7.335769 2.698408 3.447702 2.158385 7.444462 8.417347 3.209902 3.355909 8.659345 9.501677 4.163101 4.273385 9.605715 4.621337 5.080220 5.944976 4.777110 4.588221 3.674799 2.280816 5.021331 0.000000 5.556310 7.128662 5.295451 4.576983 5.353094 5.855655 6.172661 3.461185 3.966067 6.262497 2.168583 3.452091 5.668498 6.660873 1.094285 2.192296 5.141078 6.718431 7.467338 6.686370 5.823216 7.242618 8.216743 7.509736 6.841545 8.239639 6.124912 6.672303 7.180388 6.375732 7.234931 6.115851 2.526615 4.342613 0.000000 6.534657 7.935893 5.996851 5.318000 4.620030 6.137491 5.890490 3.934486 3.446066 4.951879 3.425350 2.158294 7.278984 5.067542 2.187587 1.095863 6.970578 8.426152 5.503910 5.372641 7.925948 9.221661 6.176941 6.056143 8.994220 6.434094 6.336174 7.141662 6.721344 6.179187 6.029038 4.589389 4.350882 2.467931 2.521236 0.000000 2.927974 4.381422 2.590177 4.213738 6.100125 5.426412 5.908905 4.197987 5.273917 7.312684 3.700133 5.827044 2.172130 8.457931 4.435450 5.465060 1.095162 3.457212 9.526887 8.719231 2.202207 3.938735 10.689568 9.973889 3.458639 10.896045 6.271733 5.508887 6.960682 5.446527 7.780007 7.197590 3.212634 6.798651 4.577496 6.244856 0.000000 2.948974 2.685218 4.424090 3.996508 6.601509 4.441588 5.597043 5.176075 6.404057 7.990788 5.496754 7.615885 2.173947 9.029642 6.852066 7.797874 3.458780 1.094607 10.385188 8.857169 3.938180 2.198638 11.437865 10.068785 3.456355 11.299060 5.010385 3.747403 6.221788 5.391919 8.076914 8.431943 4.851553 8.561706 7.330033 8.847939 4.341944 0.000000 8.165663 8.663805 7.707669 7.002468 4.136790 6.517081 5.263667 6.201561 4.745615 2.739850 7.073837 4.364918 9.834223 2.181279 6.816058 5.546054 10.193400 10.817456 1.097912 3.437470 11.528524 12.079065 2.176586 3.917796 12.399094 3.441845 6.575587 7.383286 5.165777 5.638499 3.059173 2.473608 8.135564 3.390915 7.732871 5.663839 9.576411 10.712545 0.000000 6.212588 6.585523 6.653841 4.211405 2.594178 3.585939 3.302937 3.921045 3.107810 2.777335 4.976863 3.635718 7.599630 2.172816 5.331388 4.735537 8.280833 8.177355 3.432879 1.095714 9.456429 9.366313 3.919389 2.180935 9.943799 3.444918 2.997424 4.539301 3.233858 4.353898 3.279231 3.746803 5.759960 3.620129 6.320657 5.420318 8.081873 7.897582 4.340792 0.000000 5.009284 6.181501 5.052512 6.136048 8.431150 7.429945 8.195889 6.260582 7.507352 9.717955 5.458055 7.974711 3.411081 10.756761 6.080609 7.348665 2.175536 3.939401 11.859038 10.851399 1.095277 3.449163 12.937740 12.017876 2.181896 13.014914 8.120973 7.390228 9.220386 7.823558 10.221096 9.654226 4.610536 9.001818 5.832620 8.008344 2.539477 5.033338 11.979157 10.127858 0.000000 5.018686 5.114542 6.195912 5.985856 8.798269 6.739203 7.969792 6.953546 8.339265 10.235692 6.806757 9.362427 3.410651 11.209555 8.018454 9.218646 3.939522 2.175546 12.557194 10.959594 3.449046 1.095206 13.560720 12.093845 2.182050 13.351779 7.186021 6.182771 8.670891 7.781827 10.445620 10.605236 5.873093 10.398251 8.176936 10.172612 5.033825 2.534560 12.904155 9.977913 4.353002 0.000000 10.154179 10.650098 9.890705 8.604876 5.938925 8.100771 7.090899 7.800963 6.416616 4.722494 8.554096 5.878165 11.725114 3.448183 8.164285 6.860977 12.102690 12.611116 2.176705 3.919536 13.368569 13.826426 1.095786 3.438690 14.172703 2.180357 7.847601 9.028096 6.864062 7.708677 5.069107 4.773621 9.600674 4.892177 8.976731 6.781215 11.545592 12.465562 2.502008 5.015129 13.813894 14.590036 0.000000 8.665297 9.043446 9.098318 6.540136 4.991801 6.002057 5.788937 6.148815 5.324326 4.747698 6.924517 5.363208 9.929139 3.444478 6.976743 6.228409 10.546436 10.437652 3.915700 2.176025 11.632933 11.534764 3.438199 1.095827 12.086442 2.179025 5.227489 6.900362 5.559111 6.828898 5.207790 5.545983 7.694718 5.058164 7.797176 6.583690 10.344383 10.150976 5.013586 2.508758 12.247472 12.081245 4.346409 0.000000 5.766323 6.443346 6.419707 6.819100 9.533546 7.934059 9.010469 7.373158 8.773578 10.942436 6.779555 9.497021 3.875547 11.932535 7.689750 9.019732 3.443195 3.443120 13.178572 11.807814 2.177731 2.177845 14.203633 12.938945 1.095595 14.096636 8.476275 7.637087 9.902411 8.739668 11.330860 11.099252 5.764904 10.568393 7.540397 9.806422 4.366234 4.363118 13.434099 10.924968 2.509638 2.509637 15.169735 13.003033 0.000000 10.369262 10.816333 10.475671 8.430083 6.268449 7.907799 7.301851 7.789622 6.649638 5.470166 8.502283 6.287538 11.775024 3.938182 8.241332 7.157319 12.263364 12.459442 3.442921 3.444814 13.423888 13.601341 2.181622 2.181712 14.046712 1.095595 7.330558 8.843387 7.024285 8.185601 5.889130 5.935207 9.426471 5.575544 9.013682 7.193743 11.882951 12.237287 4.347023 4.351169 13.941384 14.242245 2.514346 2.513221 14.990327 0.000000 0.4916048 0.0899539 0.0840594 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= 292 292 292 292 292 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 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 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= 20100 NPrTT= 102080 LenC2= 16509 LenP2D= 50390. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 5.61D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 287 287 287 287 287 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1467.82836204229 -1467.76903013051 0.059331911785 -1468.26546907201 -0.496438941501 -1468.32737740200 -0.061908329990 -1468.49404316601 -0.166665764013 -1468.50170791114 -0.007664745130 -1468.50348630787 -0.001778396724 -1468.50400014491 -0.000513837047 -1468.50403156842 -0.000031423509 -1468.50403478924 -0.000003220816 -1468.50387965451 0.000155134728 -1468.50389178214 -0.000012127628 -1468.50388940502 0.000002377123 -1468.50389217693 -0.000002771912 -1468.50389219002 -0.000000013088 -1468.50389219109 -0.000000001077 -1468.50389219128 -0.000000000192 -1468.50389219129 -0.000000000003 -1468.50389219132 -0.000000000035 -1468.50389219 19 1.464027212586e+03 -8.386886675642e+03 2.979446274764e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306930 IEndB= 306930 NGot= 939524096 MDV= 939328979 LenX= 939328979 LenY= 939233674 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. -1.58025514e-01 1.15090697e+00 5.38749369e-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 44 45 46 16 8 8 7 7 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 1 1 -0.001976294 0.072573819 0.080707121 -0.056097653 -0.168388256 0.035558958 0.073120823 0.038956255 -0.167455390 0.037008401 0.013664580 0.039835360 -0.013527081 -0.007939208 -0.022489374 -0.002013710 -0.012356812 0.005397619 0.005864328 -0.002604835 0.002925967 -0.005554746 -0.007000482 0.002600909 0.007377192 -0.013974443 0.004913687 -0.001855132 -0.001678071 0.004558765 -0.004393510 0.002687520 0.001731586 0.006893654 0.001580037 -0.003382085 -0.043379216 0.039776724 0.009585479 -0.004164752 0.000738821 -0.009720300 -0.007870049 0.008679042 0.003446520 0.004869673 0.008713141 -0.002955849 0.012111746 0.002032495 -0.013572967 0.001493823 -0.014224645 0.010031152 0.000211827 0.000633793 -0.002323176 -0.004620682 -0.005294661 0.005080970 -0.001673133 0.005268880 -0.004487990 -0.004724256 -0.002266616 0.005326754 0.007200376 0.005646663 -0.006294761 0.002178561 -0.002869422 0.008734349 -0.008407343 0.008346415 0.001430119 0.009309386 0.003289086 0.003177942 -0.003153661 0.002066844 -0.006445068 0.002127087 0.007252264 -0.002557598 -0.002659752 0.002350791 0.000139702 -0.000402337 0.002369521 0.003166377 -0.005211968 0.002328114 0.005622502 0.000414851 -0.001491816 0.003856601 -0.001114210 -0.002034615 0.001326253 0.002143710 -0.000664488 0.000007338 -0.002908278 0.004438275 0.002071388 0.002196858 0.003632507 -0.000146591 0.000517770 -0.001570715 0.001389661 0.001234617 -0.000561245 -0.000719765 -0.002721381 0.001291799 -0.005593934 -0.003169384 -0.000755336 0.000632765 0.000181546 0.002740501 -0.002334617 -0.002160101 -0.001140813 0.002837323 0.003279783 0.002990949 -0.002727792 0.001521038 -0.001129831 0.004609576 -0.002401310 0.002019631 0.000519409 0.004902889 0.001877843 0.001985104 0.168388256 0.025502526 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1468.59324759751 -1468.59326038813 -0.000012790616 -1468.59325698800 0.000003400132 -1468.59326047629 -0.000003488297 -1468.59326052601 -0.000000049713 -1468.59326055360 -0.000000027589 -1468.59326056849 -0.000000014898 -1468.59326056881 -0.000000000317 -1468.59326056882 -0.000000000006 -1468.59326056883 -0.000000000013 -1468.59326057 10 1.462096020915e+03 -8.162951042659e+03 2.869372055176e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306930 IEndB= 306930 NGot= 939524096 MDV= 939328979 LenX= 939328979 LenY= 939233674 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. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.235565 -18.747776 -18.747016 -14.047421 -14.027467 -9.964897 -9.956154 -9.947748 -9.944985 -9.944700 -9.933524 -9.928860 -9.925516 -9.924789 -9.923113 -9.923013 -9.922479 -9.918614 -9.917382 -9.916922 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0.882922 0.889011 0.897168 0.905827 0.913459 0.919693 0.932441 0.945677 0.946150 0.957190 0.970383 0.977481 0.984406 1.002286 1.013677 1.016997 1.021427 1.030846 1.058333 1.067925 1.083098 1.101198 1.116294 1.121386 1.133602 1.150347 1.161814 1.178043 1.187368 1.193174 1.207461 1.230604 1.244513 1.274330 1.295028 1.307428 1.331728 1.357457 1.370802 1.408032 1.457735 1.470881 1.490566 1.509336 1.573550 1.641766 5.128576 5.196444 5.238672 7.402430 22.268197 22.286351 22.319855 22.515888 22.519873 22.528170 22.540359 22.546763 22.564773 22.573232 22.600355 22.621883 22.628272 22.652168 22.659261 22.669312 22.671813 22.692902 22.758631 22.767681 22.774197 31.537243 31.565769 41.420216 41.459459 191.642874 121.097353 29.119861 29.119758 22.046176 22.047850 15.955122 15.957133 15.953840 15.957593 15.954072 15.956247 15.955375 15.954850 15.954862 15.956352 15.955846 15.956333 15.955702 15.955771 15.955138 15.955837 15.956236 15.954629 15.953793 15.954327 15.955620 18.403275 17.464711 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3.028204 2.959656 2.652789 2.916386 2.676292 2.708289 2.612085 2.656339 2.668463 2.777263 2.741267 2.709036 3.065794 2.672288 2.689981 2.760054 2.731172 3.218193 2.834612 2.889399 3.063835 4.015087 4.106359 3.091824 2.949278 3.218191 4.289984 4.358287 13.868156 13.872067 13.817045 29.743627 57.407918 57.409659 57.408647 57.407938 57.408473 57.410094 57.406024 57.406289 57.411417 57.400956 57.398987 57.394196 57.388226 57.389188 57.393451 57.398217 57.396213 57.400407 57.382622 57.381555 57.381875 80.067684 80.068527 105.858276 105.852974 495.344404 1.462096020915D+03 PT47579.700S 2018-02-10T13:23:49.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 S O O N N 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 H H 1.053091 -0.560996 -0.546522 -0.483352 -0.178536 -0.463141 -0.395426 0.308529 0.326538 -0.573037 -0.339957 -0.351881 -0.056697 0.491860 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0.24357 0.51192 0.23449 0.51538 0.23228 0.51531 0.25119 0.51564 0.25626 0.50640 0.20345 0.50791 0.21281 0.51567 0.25146 0.51477 0.23816 0.51456 0.24786 0.51448 0.24834 0.51585 0.25525 0.51574 0.25529 0.51494 0.25122 0.51553 0.25303 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 O N N 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 H H 0.839228 -0.564605 -0.548050 -0.172001 -0.165650 -0.528378 -0.399108 0.111086 0.387231 -0.561820 -0.296619 -0.332784 -0.068236 0.467683 -0.253375 -0.241727 -0.244461 -0.239882 -0.417467 -0.370797 -0.216555 -0.205848 -0.219265 -0.228136 -0.220864 -0.241119 0.249779 0.287547 0.219206 0.273502 0.241234 0.245432 0.253589 0.252342 0.233503 0.228095 0.290156 0.279286 0.232867 0.247071 0.237572 0.237176 0.228900 0.228970 0.233843 0.231445 0.00000 1.22946130e+00 9.14184932e-01 1.03524749e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1250 2.3236 2.6313 4.6999 -127.0265 -156.7520 -162.5253 -11.5228 -16.6819 -7.0055 21.7414 -7.9841 -13.7574 -11.5228 -16.6819 -7.0055 -9.5435 76.2112 19.6873 12.6563 78.5291 57.0278 60.6807 -1.2598 6.5238 21.2046 -12267.4573 -1987.9863 -1024.9226 -150.0333 -371.7558 -237.4786 -74.3831 7.3643 -46.5616 -2769.9342 -2381.2062 -524.4721 -126.9109 -61.8872 -38.2777 0 -1468.5932606 6.221E-9 1.352E-5 16.1642222,-5.935964,-10.2282582,-8.566951,-12.4025694,-5.2084402 C01 [X(C21H20N2O2S1)] 1.2294613 0.9141849 1.0352475 @ -0.000032091 0.000024400 0.000039902 0.000005886 0.000006824 0.000004635 0.000004859 -0.000004361 -0.000022331 0.000006546 -0.000012530 -0.000064974 0.000024609 -0.000005374 -0.000017908 -0.000007305 -0.000016738 0.000020898 -0.000003707 -0.000033429 -0.000000540 0.000034846 0.000018646 0.000056626 -0.000016417 0.000014460 -0.000005935 -0.000006200 0.000013520 -0.000011336 -0.000017098 -0.000008558 -0.000022083 -0.000014972 -0.000006256 0.000001529 0.000010585 -0.000005120 -0.000027524 -0.000013914 -0.000009964 0.000023075 -0.000007643 0.000010751 0.000006876 0.000017868 0.000008833 -0.000009195 0.000008443 -0.000016791 0.000001013 -0.000031414 -0.000013443 0.000027067 0.000008285 0.000006686 0.000002765 -0.000007319 0.000000278 -0.000011553 -0.000006500 0.000000692 0.000007102 0.000007599 0.000000708 -0.000004579 0.000001438 0.000003223 -0.000010273 0.000018980 0.000012277 0.000005324 0.000002154 0.000006508 -0.000009984 -0.000000585 -0.000011808 0.000012416 -0.000001013 0.000000268 -0.000008159 0.000004752 0.000005007 0.000002856 0.000001440 0.000003302 -0.000003716 -0.000004096 0.000012459 0.000000601 -0.000004452 -0.000001869 -0.000004362 -0.000005962 -0.000010273 0.000012008 0.000004749 0.000001233 0.000005780 0.000005454 0.000003128 0.000001740 -0.000001283 0.000001326 0.000006268 0.000001290 0.000002007 0.000000613 -0.000000879 -0.000001306 0.000002014 0.000008597 0.000000052 -0.000009949 0.000000799 -0.000000068 -0.000004226 0.000004695 -0.000001118 0.000001111 -0.000000272 -0.000000119 -0.000000377 -0.000001796 -0.000002032 0.000001951 0.000002060 0.000002335 -0.000001725 -0.000001206 -0.000000456 0.000002925 -0.000001448 -0.000000453 0.000002370 0.000001636 0.000003144 0.000001265 344.30189999999976 AuxInfo=1/0/N:26,23,24,15,16,19,20,11,12,6,7,10,14,8,9,4,5;25,21,22,17,18,13,2,3,1/E:(2,3)(6,7);(2,3)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.2;1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1,9.3/rA:46S3O1O1N2NCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s4;s5s6;s4;s5s8;s5;s8;s9;s1;s10;s11;s12s15;s13;s13;s14;s14;s17;s18;s19;s20;s21s22;s23s24;s6;s6;s7;s7;s10;s10;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000250572 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C21H20N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 344.30189999999976 0 1 AuxInfo=1/0/N:26,23,24,15,16,19,20,11,12,6,7,10,14,8,9,4,5;25,21,22,17,18,13,2,3,1/E:(2,3)(6,7);(2,3)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.2;1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1,9.3/rA:46S3O1O1N2NCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s4;s5s6;s4;s5s8;s5;s8;s9;s1;s10;s11;s12s15;s13;s13;s14;s14;s17;s18;s19;s20;s21s22;s23s24;s6;s6;s7;s7;s10;s10;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8693.inp" -scrdir="/scratch/" chk=000250572-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 000250572 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 16 14 14 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 1 1 31.9720718 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 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 0 2 2 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 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| 0.000131 0.000041 0.073658 0.025469 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.529036e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2362.8897307672 308 716 308 96 96 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 0 344.30189999999976 AuxInfo=1/0/N:26,23,24,15,16,19,20,11,12,6,7,10,14,8,9,4,5;25,21,22,17,18,13,2,3,1/E:(2,3)(6,7);(2,3)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.2;1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1,9.3/rA:46S3O1O1N2NCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s4;s5s6;s4;s5s8;s5;s8;s9;s1;s10;s11;s12s15;s13;s13;s14;s14;s17;s18;s19;s20;s21s22;s23s24;s6;s6;s7;s7;s10;s10;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.657204 0.000000 1.650111 2.865602 0.000000 2.321038 3.192346 3.289230 0.000000 4.239360 4.794399 4.286465 2.915229 0.000000 2.931253 3.066358 3.924411 1.486262 2.480818 0.000000 3.476106 3.589477 3.882323 2.539565 1.483442 1.540285 0.000000 3.055059 4.248657 3.367820 1.389894 2.460085 2.425628 2.821029 0.000000 4.008710 4.998889 3.958433 2.511159 1.387711 2.829937 2.463903 1.459738 0.000000 5.539880 5.977569 5.343353 4.387784 1.472747 3.815917 2.538878 3.827115 2.496130 0.000000 3.643358 5.102731 3.779484 2.410603 3.756018 3.737702 4.244182 1.432729 2.492767 4.986751 0.000000 5.164594 6.312825 4.816924 3.775478 2.465814 4.244670 3.794125 2.479978 1.428956 2.920842 2.833884 0.000000 1.890800 2.847533 2.834943 3.397367 5.879625 4.367542 5.235648 4.097927 5.361198 7.251505 4.086652 6.342202 0.000000 6.776795 7.233313 6.709964 5.239195 2.537590 4.670411 3.673157 4.603499 3.257901 1.533041 5.627695 3.303050 8.381676 0.000000 4.857514 6.362303 4.634423 3.702376 4.258985 4.882029 5.108575 2.468060 2.871899 5.196677 1.396243 2.465254 5.289268 5.651790 0.000000 5.500596 6.878582 5.092174 4.223062 3.738878 5.071081 4.913078 2.838689 2.460311 4.320347 2.433728 1.402200 6.304534 4.620775 1.426552 0.000000 2.833760 4.081380 3.074719 4.177762 6.466627 5.364664 6.087918 4.475252 5.714522 7.781059 4.051329 6.429604 1.405551 8.898277 4.994586 6.120775 0.000000 2.843200 3.129660 4.095541 4.052583 6.739780 4.818078 5.914934 5.024723 6.337829 8.150621 5.083110 7.419236 1.404875 9.211519 6.364659 7.423628 2.477917 0.000000 8.012135 8.496283 7.759502 6.584043 3.809110 6.060646 4.964634 5.832503 4.415807 2.546803 6.730418 4.110759 9.633490 1.417326 6.532783 5.315292 10.060084 10.531885 0.000000 6.961500 7.375934 7.195156 5.079261 2.949833 4.484009 3.901823 4.593101 3.509548 2.573719 5.582886 3.698575 8.424733 1.414974 5.711990 4.862912 9.024187 9.099065 2.441371 0.000000 4.150907 5.214336 4.467792 5.346079 7.794881 6.568175 7.419725 5.668823 6.976036 9.135193 5.050445 7.616453 2.413766 10.193392 5.895594 7.148435 1.414520 2.844163 11.363885 10.237206 0.000000 4.157288 4.514891 5.217331 5.249338 8.020816 6.133367 7.279455 6.108038 7.490693 9.449134 5.903307 8.461459 2.413427 10.465391 7.084239 8.282153 2.844347 1.414419 11.779873 10.302349 2.457332 0.000000 9.207783 9.688576 9.050750 7.582343 4.977243 7.058502 6.116176 6.832373 5.481233 3.853061 7.640682 5.065627 10.763249 2.458019 7.355126 6.121766 11.192227 11.605099 1.412750 2.823768 12.451237 12.820241 0.000000 8.307832 8.721552 8.570191 6.317025 4.352856 5.759621 5.288754 5.806956 4.778218 3.869845 6.648197 4.733620 9.693984 2.454648 6.632641 5.729284 10.268509 10.319992 2.819902 1.413091 11.429367 11.474840 2.443881 0.000000 4.670731 5.387929 5.365626 5.793479 8.480175 6.891603 7.933190 6.378646 7.764298 9.884265 5.884990 8.544496 2.779953 10.905708 6.874954 8.156752 2.452846 2.452836 12.155349 10.817206 1.415193 1.415456 13.205910 11.982799 0.000000 9.342299 9.792364 9.414280 7.471689 5.200183 6.935024 6.254949 6.825591 5.635767 4.374651 7.608469 5.335245 10.794473 2.842589 7.403540 6.309894 11.290725 11.513234 2.449297 2.451453 12.485199 12.684712 1.414354 1.413894 13.130542 0.000000 3.934340 4.015566 4.982433 2.090097 2.827955 1.109713 2.200374 2.883368 3.183679 4.034685 4.102329 4.483030 5.159065 4.535962 5.171286 5.310683 6.151723 5.450261 5.951976 4.022901 7.258862 6.679502 6.768067 5.151520 7.483665 6.434386 0.000000 2.731798 2.306592 3.982496 2.111470 3.425649 1.106754 2.167274 3.311027 3.853854 4.665893 4.509095 5.279428 4.097163 5.605607 5.754460 6.061692 5.288504 4.317699 6.975761 5.442084 6.438943 5.675347 7.995253 6.697618 6.597962 7.879029 1.793479 0.000000 4.382726 4.151014 4.850409 3.473008 2.114851 2.178195 1.104322 3.844321 3.349009 2.646441 5.276569 4.573786 6.141768 3.587483 6.103850 5.797185 7.088910 6.682867 4.823780 3.761518 8.403660 8.066786 5.900608 5.068755 8.828955 6.006504 2.481840 2.553288 0.000000 2.996456 3.051375 3.134008 2.882702 2.140508 2.178061 1.109834 3.169599 2.928068 3.007777 4.482801 4.180168 4.873620 4.384000 5.352098 5.216475 5.687522 5.654961 5.541587 4.849590 7.065722 7.039662 6.806060 6.254728 7.645683 7.113118 3.104632 2.437369 1.792604 0.000000 5.716235 5.857602 5.577301 4.812210 2.081086 3.954387 2.508273 4.523014 3.356189 1.106215 5.797621 3.978592 7.532849 2.158712 6.155973 5.367804 8.190883 8.350878 2.986931 3.116814 9.571940 9.707885 4.260435 4.352620 10.250995 4.817891 4.216876 4.603207 2.226090 2.845519 0.000000 5.757055 6.351607 5.235921 4.885665 2.129527 4.547330 3.238866 4.124747 2.746490 1.110077 5.102077 2.790115 7.441865 2.171570 5.106828 4.100296 7.804432 8.478363 2.684920 3.419706 9.169387 9.744542 4.077172 4.593584 10.048376 4.860509 4.922553 5.373675 3.516961 3.397517 1.771177 0.000000 3.507567 4.978341 3.896500 2.580822 4.618260 4.050775 4.843077 2.162493 3.469011 5.941521 1.095607 3.928681 3.445058 6.614986 2.179509 3.441610 3.342267 4.325905 7.770136 6.472942 4.168263 4.985023 8.664331 7.519081 4.913002 8.556476 4.414907 4.623587 5.871363 5.021451 6.674318 6.107845 0.000000 6.032963 7.059601 5.585989 4.684009 2.725836 4.906465 4.187256 3.478019 2.191448 2.585978 3.926558 1.093152 7.335768 2.698409 3.447701 2.158385 7.444462 8.417347 3.209903 3.355909 8.659344 9.501676 4.163102 4.273385 9.605715 4.621336 5.080219 5.944976 4.777110 4.588222 3.674798 2.280816 5.021331 0.000000 5.556309 7.128662 5.295452 4.576983 5.353094 5.855655 6.172662 3.461185 3.966067 6.262496 2.168583 3.452090 5.668499 6.660874 1.094285 2.192295 5.141077 6.718431 7.467338 6.686369 5.823216 7.242618 8.216743 7.509736 6.841546 8.239638 6.124913 6.672303 7.180388 6.375733 7.234931 6.115851 2.526615 4.342612 0.000000 6.534657 7.935893 5.996851 5.318000 4.620030 6.137491 5.890491 3.934486 3.446067 4.951879 3.425350 2.158294 7.278984 5.067543 2.187587 1.095862 6.970577 8.426152 5.503911 5.372641 7.925947 9.221661 6.176941 6.056144 8.994220 6.434094 6.336174 7.141663 6.721344 6.179188 6.029039 4.589389 4.350882 2.467931 2.521235 0.000000 2.927974 4.381422 2.590177 4.213737 6.100124 5.426412 5.908905 4.197987 5.273917 7.312684 3.700133 5.827044 2.172130 8.457931 4.435450 5.465061 1.095161 3.457212 9.526888 8.719231 2.202207 3.938734 10.689568 9.973889 3.458638 10.896044 6.271734 5.508887 6.960682 5.446527 7.780007 7.197590 3.212633 6.798651 4.577496 6.244856 0.000000 2.948974 2.685217 4.424090 3.996508 6.601509 4.441588 5.597044 5.176075 6.404057 7.990787 5.496755 7.615885 2.173946 9.029642 6.852066 7.797874 3.458780 1.094608 10.385188 8.857169 3.938180 2.198637 11.437865 10.068785 3.456355 11.299060 5.010386 3.747403 6.221788 5.391919 8.076914 8.431943 4.851553 8.561706 7.330033 8.847938 4.341943 0.000000 8.165662 8.663806 7.707669 7.002469 4.136790 6.517081 5.263667 6.201562 4.745615 2.739850 7.073838 4.364919 9.834223 2.181279 6.816059 5.546055 10.193400 10.817456 1.097912 3.437470 11.528524 12.079064 2.176587 3.917797 12.399094 3.441845 6.575587 7.383286 5.165777 5.638500 3.059172 2.473608 8.135564 3.390916 7.732871 5.663841 9.576411 10.712545 0.000000 6.212587 6.585523 6.653840 4.211405 2.594177 3.585938 3.302937 3.921045 3.107809 2.777335 4.976863 3.635718 7.599630 2.172816 5.331388 4.735537 8.280832 8.177355 3.432879 1.095714 9.456428 9.366313 3.919389 2.180936 9.943798 3.444918 2.997423 4.539301 3.233857 4.353899 3.279231 3.746803 5.759960 3.620129 6.320656 5.420318 8.081872 7.897582 4.340792 0.000000 5.009284 6.181501 5.052513 6.136048 8.431150 7.429946 8.195890 6.260582 7.507353 9.717955 5.458055 7.974710 3.411082 10.756761 6.080609 7.348666 2.175537 3.939401 11.859039 10.851399 1.095277 3.449163 12.937741 12.017876 2.181896 13.014914 8.120974 7.390229 9.220386 7.823558 10.221097 9.654226 4.610536 9.001818 5.832620 8.008344 2.539478 5.033338 11.979157 10.127858 0.000000 5.018686 5.114542 6.195912 5.985856 8.798268 6.739204 7.969793 6.953546 8.339265 10.235691 6.806757 9.362426 3.410651 11.209555 8.018455 9.218647 3.939522 2.175546 12.557195 10.959594 3.449046 1.095206 13.560720 12.093845 2.182049 13.351779 7.186022 6.182771 8.670891 7.781827 10.445621 10.605237 5.873093 10.398251 8.176936 10.172612 5.033825 2.534560 12.904156 9.977912 4.353002 0.000000 10.154179 10.650098 9.890705 8.604875 5.938925 8.100771 7.090898 7.800963 6.416616 4.722494 8.554095 5.878165 11.725114 3.448182 8.164284 6.860977 12.102689 12.611116 2.176704 3.919535 13.368568 13.826425 1.095785 3.438690 14.172703 2.180356 7.847601 9.028096 6.864062 7.708678 5.069107 4.773621 9.600673 4.892177 8.976730 6.781215 11.545592 12.465562 2.502008 5.015129 13.813894 14.590036 0.000000 8.665297 9.043447 9.098319 6.540137 4.991802 6.002058 5.788937 6.148816 5.324326 4.747699 6.924518 5.363209 9.929139 3.444479 6.976743 6.228410 10.546436 10.437653 3.915700 2.176025 11.632934 11.534764 3.438199 1.095827 12.086442 2.179025 5.227489 6.900362 5.559112 6.828899 5.207791 5.545983 7.694719 5.058165 7.797177 6.583691 10.344383 10.150976 5.013587 2.508759 12.247473 12.081245 4.346409 0.000000 5.766323 6.443346 6.419707 6.819100 9.533545 7.934059 9.010469 7.373158 8.773578 10.942436 6.779556 9.497021 3.875547 11.932535 7.689750 9.019733 3.443195 3.443120 13.178572 11.807814 2.177732 2.177845 14.203633 12.938945 1.095596 14.096636 8.476276 7.637087 9.902411 8.739668 11.330860 11.099253 5.764904 10.568392 7.540398 9.806422 4.366234 4.363117 13.434099 10.924968 2.509638 2.509637 15.169735 13.003034 0.000000 10.369262 10.816334 10.475671 8.430084 6.268450 7.907800 7.301851 7.789622 6.649639 5.470166 8.502283 6.287538 11.775025 3.938183 8.241332 7.157319 12.263364 12.459443 3.442920 3.444814 13.423888 13.601341 2.181621 2.181712 14.046713 1.095596 7.330558 8.843387 7.024285 8.185602 5.889130 5.935207 9.426472 5.575544 9.013682 7.193743 11.882951 12.237287 4.347023 4.351170 13.941384 14.242246 2.514345 2.513221 14.990327 0.000000 C21H20N2O2S 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 0 344.30189999999976 AuxInfo=1/0/N:26,23,24,15,16,19,20,11,12,6,7,10,14,8,9,4,5;25,21,22,17,18,13,2,3,1/E:(2,3)(6,7);(2,3)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.2;1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1,9.3/rA:46S3O1O1N2NCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s4;s5s6;s4;s5s8;s5;s8;s9;s1;s10;s11;s12s15;s13;s13;s14;s14;s17;s18;s19;s20;s21s22;s23s24;s6;s6;s7;s7;s10;s10;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4916048 0.0899540 0.0840594 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= 20100 NPrTT= 102080 LenC2= 16509 LenP2D= 50390. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 5.61D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 287 287 287 287 287 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1467.89558620235 -1468.07214455816 -0.176558355807 -1467.59229412536 0.479850432798 -1467.13737281581 0.454921309549 -1468.14250060438 -1.005127788570 -1468.29904764524 -0.156547040854 -1468.42850796707 -0.129460321837 -1468.53742409276 -0.108916125692 -1468.57963404855 -0.042209955788 -1468.59134668992 -0.011712641372 -1468.59304295438 -0.001696264452 -1468.59329970101 -0.000256746632 -1468.59331687627 -0.000017175264 -1468.59320930790 0.000107568375 -1468.59321066467 -0.000001356773 -1468.59316732311 0.000043341559 -1468.59321681147 -0.000049488362 -1468.59322019766 -0.000003386185 -1468.59322088748 -0.000000689826 -1468.59322090101 -0.000000013528 -1468.59322090117 -0.000000000156 -1468.59322090135 -0.000000000185 -1468.59322090132 0.000000000030 -1468.59322090140 -0.000000000076 -1468.59322090 24 1.462096277941e+03 -8.162951572170e+03 2.869372342560e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307438 IEndB= 307438 NGot= 939524096 MDV= 939328471 LenX= 939328471 LenY= 939233166 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= 939523324 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= 710000000 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= 2.04D-14 1.00D-09 XBig12= 3.34D+03 5.30D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.04D-14 1.00D-09 XBig12= 1.89D+03 8.04D+00. 138 vectors produced by pass 2 Test12= 2.04D-14 1.00D-09 XBig12= 8.14D+00 4.12D-01. 138 vectors produced by pass 3 Test12= 2.04D-14 1.00D-09 XBig12= 4.65D-03 8.19D-03. 104 vectors produced by pass 4 Test12= 2.04D-14 1.00D-09 XBig12= 4.92D-07 6.41D-05. 12 vectors produced by pass 5 Test12= 2.04D-14 1.00D-09 XBig12= 3.68D-11 4.69D-07. 3 vectors produced by pass 6 Test12= 2.04D-14 1.00D-09 XBig12= 6.36D-15 8.91D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 671 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 313.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 475.212 31.147 263.936 -17.214 -9.844 202.744 1041.534 256.030 740.828 33.935 2.183 520.807 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8184.600S 2018-02-10T13:58:10.000+01:00 -88.23556 -18.74777 -18.74702 -14.04742 -14.02747 -9.96489 -9.95615 -9.94774 -9.94499 -9.94470 -9.93353 -9.92886 -9.92551 -9.92478 -9.92311 -9.92301 -9.92248 -9.91861 -9.91738 -9.91692 -9.91615 -9.91523 -9.91394 -9.91160 -9.91147 -9.90751 -7.82922 -5.84997 -5.84796 -5.84367 -0.93015 -0.90225 -0.84844 -0.84116 -0.79515 -0.78759 -0.77368 -0.71644 -0.70312 -0.70190 -0.69263 -0.68457 -0.68287 -0.65498 -0.61381 -0.60767 -0.59790 -0.56306 -0.56094 -0.55279 -0.53741 -0.53278 -0.50580 -0.48709 -0.47960 -0.47196 -0.46322 -0.45505 -0.42589 -0.42177 -0.42052 -0.41761 -0.41200 -0.40555 -0.39988 -0.39596 -0.39275 -0.39140 -0.38603 -0.38244 -0.37966 -0.37593 -0.36675 -0.36251 -0.34796 -0.34715 -0.33009 -0.32828 -0.32798 -0.32175 -0.31960 -0.31889 -0.31338 -0.30959 -0.27211 -0.26343 -0.24425 -0.24247 -0.23659 -0.23403 -0.22990 -0.22732 -0.22198 -0.21831 -0.19901 -0.17515 -0.12878 -0.06511 -0.05329 -0.05046 -0.04807 -0.03451 -0.02407 -0.00937 0.01121 0.02652 0.05973 0.07477 0.08034 0.08332 0.08514 0.08798 0.10122 0.10618 0.11057 0.11217 0.12044 0.12189 0.12409 0.12629 0.13231 0.13385 0.13691 0.14071 0.14249 0.14614 0.15232 0.15473 0.15809 0.16476 0.17387 0.18404 0.19011 0.20012 0.20584 0.21108 0.21386 0.21947 0.22373 0.22673 0.23928 0.24595 0.24966 0.25549 0.25799 0.26147 0.26796 0.27312 0.28020 0.28115 0.28653 0.29320 0.29716 0.30673 0.31294 0.31783 0.32198 0.32691 0.33016 0.33240 0.33422 0.33836 0.34482 0.34886 0.35000 0.35205 0.35954 0.36125 0.36354 0.36735 0.37228 0.37670 0.37825 0.38440 0.39550 0.39589 0.39863 0.40334 0.40757 0.40963 0.41005 0.41395 0.41579 0.42010 0.42226 0.43189 0.43635 0.43748 0.44740 0.45812 0.45976 0.46621 0.48159 0.48473 0.48905 0.49824 0.52455 0.52805 0.53776 0.54352 0.55665 0.56378 0.57904 0.58573 0.60210 0.60313 0.60635 0.60873 0.61541 0.62107 0.62667 0.63377 0.64115 0.65252 0.65561 0.66642 0.67275 0.68951 0.70098 0.70881 0.71045 0.71519 0.73172 0.74562 0.76222 0.77928 0.79362 0.80743 0.83221 0.84407 0.85807 0.86467 0.88292 0.88902 0.89717 0.90583 0.91346 0.91969 0.93244 0.94568 0.94616 0.95719 0.97038 0.97748 0.98441 1.00230 1.01369 1.01701 1.02143 1.03085 1.05835 1.06793 1.08310 1.10121 1.11629 1.12139 1.13360 1.15035 1.16182 1.17804 1.18737 1.19317 1.20747 1.23060 1.24452 1.27434 1.29503 1.30743 1.33173 1.35746 1.37081 1.40804 1.45773 1.47088 1.49057 1.50934 1.57357 1.64176 5.12858 5.19646 5.23867 7.40245 22.26820 22.28635 22.31986 22.51589 22.51988 22.52817 22.54036 22.54676 22.56478 22.57324 22.60036 22.62189 22.62827 22.65217 22.65926 22.66932 22.67181 22.69291 22.75864 22.76768 22.77420 31.53724 31.56577 41.42022 41.45946 191.64288 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 O N N 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 H H 0.839417 -0.564635 -0.548075 -0.172023 -0.165798 -0.528440 -0.399083 0.111009 0.387307 -0.561732 -0.296582 -0.332746 -0.068188 0.467702 -0.253423 -0.241700 -0.244527 -0.239916 -0.417516 -0.370812 -0.216567 -0.205791 -0.219298 -0.228115 -0.220895 -0.241108 0.249803 0.287557 0.219221 0.273510 0.241215 0.245415 0.253597 0.252332 0.233511 0.228078 0.290164 0.279274 0.232871 0.247077 0.237575 0.237149 0.228915 0.228974 0.233846 0.231446 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 S O O N N C C C C C C C C C C C C C C C C C C C C C 0.839417 -0.564635 -0.548075 -0.172023 -0.165798 0.008920 0.093648 0.111009 0.387307 -0.075101 -0.042985 -0.080414 -0.068188 0.467702 -0.019912 -0.013621 0.045637 0.039358 -0.184645 -0.123734 0.021007 0.031359 0.009617 0.000859 0.012951 -0.009662 0.00000 1.24847138e+00 9.43795149e-01 9.84658584e-01 4.75212493e+02 3.11471787e+01 2.63936118e+02 -1.72142786e+01 -9.84424082e+00 2.02743854e+02 -5.4715 -4.6348 -0.0010 0.0007 0.0008 3.7352 8.3232 12.3747 23.4593 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 7.2993 11.2694 23.2711 27.2160 37.3642 39.5072 53.9036 68.9827 123.7435 128.3232 143.4587 156.9094 170.0167 179.3620 186.3388 236.8385 240.4262 273.1328 305.1088 328.5386 345.1750 346.2159 363.1691 403.2321 404.1864 411.0707 435.2922 458.1518 478.5135 488.2516 497.3799 500.7832 544.3468 553.6162 599.5587 603.4092 615.5482 642.7033 654.3321 692.2787 694.2673 704.6603 740.7092 746.9485 756.8100 761.2602 767.7923 790.9378 813.9938 849.6567 852.9942 856.4541 873.9654 877.4541 900.2813 917.0777 932.5529 954.0842 978.4328 979.5273 979.8283 983.2160 986.7634 990.1176 1000.1438 1001.9388 1007.9946 1023.2576 1026.2687 1040.8960 1046.7739 1047.6317 1074.4129 1074.6774 1082.9907 1125.3335 1157.3039 1171.3722 1172.9981 1176.0097 1178.7604 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