Gaussian 09 GINC-KIMIK2123 CBGUSER 000037005 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 300.2261999999998 0 1 AuxInfo=1/0/N:9,20,21,24,22,23,15,16,18,19,11,12,17,13,10,14,6,7,8,5,4,3,2,1/E:(2,3)(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,23.1/rA:48OO1NNCC3C3C3CCC3C3CC3C3C3CC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s3s6;s2s3s5;s5;s3;s6;s7;s1;s10;s11;s12s15;s4s13;s14;s14;s4;s4;s18;s19;s22s23;s9;s9;s9;s10;s10;s11;s12;s13;s13;s15;s17;s17;s16;s18;s19;s20;s20;s20;s21;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27169.inp" -scrdir="/scratch/" chk=000037005.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000037005 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 16 16 14 14 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 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 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 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 4 4 4 5 5 5 6 6 7 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 20 21 21 21 22 22 23 23 24 5 13 8 7 8 10 17 20 21 6 8 9 7 11 12 25 26 27 14 28 29 15 30 16 31 17 32 33 18 19 16 34 37 35 36 22 38 23 39 40 41 42 43 44 45 24 46 24 47 48 1.4145 1.4237 1.2226 1.4015 1.4024 1.4438 1.4553 1.465 1.4649 1.5016 1.542 1.5219 1.3957 1.3847 1.3843 1.0958 1.0955 1.0961 1.5056 1.0962 1.0978 1.3971 1.0845 1.3965 1.082 1.5204 1.096 1.093 1.388 1.3879 1.4052 1.0867 1.0868 1.0974 1.0976 1.3948 1.0838 1.395 1.0862 1.097 1.0962 1.0915 1.0958 1.0961 1.0958 1.3946 1.0861 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A85 A86 A87 A88 5 7 7 8 17 17 20 1 1 1 6 6 8 5 5 7 3 3 6 2 2 3 5 5 5 25 25 26 3 3 3 14 14 28 6 6 15 7 7 16 1 1 1 17 17 32 10 10 18 11 11 16 12 12 15 4 4 4 13 13 35 14 14 22 14 14 23 4 4 4 40 40 41 4 4 4 43 43 44 18 18 24 19 19 24 22 22 23 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 13 8 10 10 20 21 21 6 8 9 8 9 9 7 11 11 6 12 12 3 5 5 25 26 27 26 27 27 14 28 29 28 29 29 15 30 30 16 31 31 17 32 33 32 33 33 18 19 19 16 34 34 15 37 37 13 35 36 35 36 36 22 38 38 23 39 39 40 41 42 41 42 42 43 44 45 44 45 45 24 46 46 24 47 47 23 48 48 111.7917 111.3681 124.3124 124.3195 110.7128 110.7233 110.178 109.9153 108.3452 110.8887 102.6146 113.4406 111.2521 109.662 129.6101 120.7277 109.3841 128.8042 121.8117 127.9965 125.0255 106.9707 111.1351 111.8829 110.6382 108.3777 106.6142 107.9897 111.8651 110.4593 108.2 111.3117 109.0853 105.6724 118.2467 121.2636 120.4897 117.7401 122.8183 119.4194 108.7408 110.4794 114.303 105.0803 110.603 107.237 119.4923 119.5085 120.9993 120.7295 119.7201 119.5503 120.7442 119.7393 119.5156 110.68 108.8562 111.635 108.3816 109.5695 107.6111 119.5016 121.8284 118.6561 119.494 121.1989 119.3071 110.2234 112.4248 112.2255 107.5479 104.7487 109.2913 110.5456 112.1495 110.6019 108.3794 106.5493 108.4184 119.9996 120.0113 119.9884 119.9945 119.9979 120.0076 120.011 120.0047 119.9843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 5 5 5 8 8 10 10 7 7 10 10 7 7 7 8 8 8 20 20 20 21 21 21 17 17 17 21 21 21 17 17 17 20 20 20 1 1 8 8 9 9 1 1 6 6 9 9 1 1 1 6 6 6 8 8 8 5 5 11 11 5 5 7 7 3 3 6 6 3 3 28 28 29 29 6 6 30 30 7 7 31 31 1 1 1 32 32 32 33 33 33 10 10 19 19 10 10 18 18 11 11 34 34 14 14 38 38 14 14 39 39 18 18 46 46 19 19 47 47 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 5 5 5 13 13 13 7 7 7 7 8 8 8 8 10 10 10 10 10 10 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 21 21 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 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 17 17 17 17 17 18 18 18 18 19 19 19 19 16 16 16 16 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 6 8 9 17 32 33 6 12 6 12 2 5 2 5 14 28 29 14 28 29 13 35 36 13 35 36 40 41 42 40 41 42 43 44 45 43 44 45 7 11 7 11 7 11 2 3 2 3 2 3 25 26 27 25 26 27 25 26 27 3 12 3 12 15 30 15 30 16 31 16 31 18 19 18 19 18 19 16 34 16 34 15 37 15 37 4 35 36 4 35 36 4 35 36 22 38 22 38 23 39 23 39 12 37 12 37 24 46 24 46 24 47 24 47 23 48 23 48 22 48 22 48 -59.9971 51.4016 173.7655 179.0768 -66.0895 54.9565 -0.0796 179.8382 179.9057 -0.1765 -178.8618 0.1856 1.1529 -179.7997 90.0136 -34.5756 -149.8002 -90.0029 145.4079 30.1833 -58.2276 -177.246 64.1075 179.2696 60.2512 -58.3953 -171.6604 -51.6854 72.0051 -48.8404 71.1346 -165.1749 -58.7905 62.2818 -176.5565 178.3956 -60.5321 60.6296 115.2626 -64.6055 0.1675 -179.7006 -119.9572 60.1748 62.6454 -116.4379 178.8741 -0.2091 -59.4966 121.4201 60.2033 -178.496 -58.0365 -64.0505 57.2502 177.7097 -179.1401 -57.8393 62.6201 -0.0662 -179.9908 179.8156 -0.1091 179.9724 0.0336 0.117 -179.8219 -179.8814 1.8469 0.0273 -178.2443 -89.9883 90.0008 34.1251 -145.8859 150.3444 -29.6666 -0.0489 179.9137 179.8904 -0.1469 0.0413 -179.6152 178.3738 -1.2827 -60.7357 58.5693 175.7305 -179.0335 -59.7284 57.4327 65.5523 -175.1426 -57.9814 179.9909 -1.3876 0.002 178.6235 -179.9872 0.0398 0.0017 -179.9713 -0.0306 179.6267 -179.9933 -0.336 -0.0046 179.6924 -178.6699 1.0272 -0.0029 -179.998 179.9706 -0.0245 0.0034 179.9347 -179.6937 0.2376 0.0003 -179.9309 179.9954 0.0642 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 288 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 48 48 48 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= 18528 NPrTT= 94104 LenC2= 16556 LenP2D= 51863. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 5.42D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00106 0.00306 0.00417 0.00594 0.00674 0.00720 0.00758 0.00853 0.00918 0.01373 0.01513 0.01635 0.01687 0.01860 0.02033 0.02064 0.02092 0.02103 0.02152 0.02156 0.02160 0.02161 0.02183 0.02192 0.02211 0.02219 0.02227 0.02247 0.02325 0.02448 0.02974 0.04498 0.05134 0.05632 0.05697 0.05776 0.05877 0.05980 0.06490 0.06644 0.06652 0.07026 0.07104 0.07483 0.07519 0.08882 0.09590 0.10278 0.11223 0.12746 0.13244 0.13622 0.13720 0.15543 0.15950 0.15968 0.15991 0.15993 0.15997 0.16000 0.16000 0.16001 0.16004 0.16006 0.16015 0.16023 0.16040 0.16077 0.16094 0.16274 0.16498 0.17942 0.19115 0.20495 0.21845 0.21992 0.22008 0.22038 0.22551 0.22699 0.22995 0.23731 0.24570 0.24771 0.25000 0.25123 0.26256 0.27702 0.29130 0.29963 0.31039 0.31234 0.32372 0.33868 0.33955 0.34019 0.34041 0.34093 0.34096 0.34115 0.34129 0.34142 0.34153 0.34160 0.34227 0.34347 0.34501 0.34778 0.35186 0.35217 0.35264 0.35272 0.35274 0.35337 0.35458 0.35503 0.35797 0.36211 0.36559 0.38091 0.39202 0.39925 0.40072 0.42304 0.42472 0.43010 0.43096 0.43851 0.45413 0.46019 0.46348 0.46465 0.46761 0.47440 0.47470 0.47667 0.49803 0.92048 RFO step: Lambda=-1.40892160D-08. 1 2 0.00111323 0.00000051 0.00000030 0.00000004 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 A83 A84 A85 A86 A87 A88 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 2.77565 2.78727 2.37734 2.69427 2.65881 2.77618 2.79721 2.78706 2.78798 2.88284 2.97169 2.90698 2.68188 2.64703 2.65819 2.08494 2.08518 2.08403 2.88714 2.09200 2.09276 2.68435 2.06942 2.68114 2.06727 2.89583 2.10028 2.09555 2.67526 2.67869 2.67425 2.06948 2.07087 2.08892 2.12038 2.67223 2.07453 2.66712 2.07221 2.08751 2.11987 2.08642 2.08646 2.11835 2.08863 2.67059 2.07077 2.67456 2.07089 2.07050 2.00779 1.94128 2.19620 2.14569 1.97259 1.96859 1.95842 1.99045 1.96553 1.82573 1.78228 1.99041 1.91302 1.91040 2.27240 2.10038 1.91169 2.24470 2.12678 2.18370 2.22165 1.87770 1.90417 1.94064 1.90392 1.90137 1.90635 1.90713 1.99216 1.90762 1.83404 1.92097 1.92165 1.88285 2.07307 2.09808 2.11187 2.04897 2.12610 2.10787 1.87159 1.90358 1.92567 1.91917 1.94117 1.90227 2.10069 2.10424 2.07776 2.09981 2.09336 2.08999 2.11719 2.07873 2.08722 1.98285 1.89600 1.94859 1.87001 1.89433 1.86695 2.10528 2.08797 2.08992 2.10231 2.08571 2.09514 1.91413 1.97463 1.92692 1.88500 1.87645 1.88363 1.91336 1.98477 1.91210 1.88730 1.88468 1.87883 2.09490 2.09288 2.09540 2.09846 2.09173 2.09299 2.08766 2.09777 2.09776 -1.04603 0.97466 3.05096 2.90090 -1.30468 0.78429 -0.01169 3.12339 3.12242 -0.02568 -3.11864 0.03972 0.03019 -3.09464 1.18306 -0.97643 -2.99312 -1.96684 2.15686 0.14016 -1.34924 2.85465 0.80003 2.68927 0.60997 -1.44465 3.05738 -1.12020 0.99281 -0.97588 1.12973 -3.04045 -0.99012 1.12475 -3.05536 3.04105 -1.12726 0.97581 2.16865 -0.97094 0.04341 -3.09618 -2.01851 1.12509 0.96695 -2.19187 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0.00022 0.00021 0.00026 0.00027 0.00026 0.00025 0.00026 0.00025 0.00011 0.00015 0.00003 0.00007 -0.00014 -0.00010 -0.00006 -0.00001 0.00005 0.00004 0.00004 0.00003 0.00001 0.00002 -0.00003 -0.00002 0.00005 -0.00001 0.00001 -0.00006 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00003 0.00005 0.00003 2.77559 2.78729 2.37734 2.69425 2.65879 2.77610 2.79719 2.78706 2.78799 2.88288 2.97176 2.90697 2.68186 2.64703 2.65818 2.08494 2.08518 2.08403 2.88716 2.09201 2.09276 2.68436 2.06942 2.68115 2.06728 2.89583 2.10027 2.09555 2.67526 2.67869 2.67425 2.06948 2.07087 2.08892 2.12040 2.67223 2.07452 2.66712 2.07220 2.08750 2.11987 2.08642 2.08646 2.11834 2.08863 2.67058 2.07078 2.67455 2.07089 2.07049 2.00787 1.94128 2.19611 2.14577 1.97258 1.96854 1.95847 1.99050 1.96554 1.82574 1.78224 1.99040 1.91298 1.91040 2.27241 2.10037 1.91171 2.24465 2.12681 2.18369 2.22165 1.87770 1.90417 1.94066 1.90391 1.90136 1.90636 1.90712 1.99226 1.90757 1.83415 1.92085 1.92162 1.88284 2.07306 2.09809 2.11187 2.04895 2.12609 2.10790 1.87164 1.90356 1.92567 1.91910 1.94118 1.90231 2.10058 2.10436 2.07775 2.09982 2.09336 2.08999 2.11719 2.07873 2.08722 1.98290 1.89598 1.94858 1.87004 1.89429 1.86696 2.10528 2.08799 2.08991 2.10230 2.08575 2.09510 1.91410 1.97462 1.92693 1.88499 1.87647 1.88365 1.91334 1.98477 1.91209 1.88730 1.88470 1.87884 2.09491 2.09287 2.09541 2.09847 2.09173 2.09298 2.08765 2.09777 2.09776 -1.04581 0.97488 3.05115 2.90055 -1.30511 0.78390 -0.01176 3.12327 3.12208 -0.02608 -3.11869 0.03984 0.03039 -3.09427 1.18303 -0.97634 -2.99306 -1.96718 2.15664 0.13992 -1.34900 2.85485 0.80024 2.68948 0.61014 -1.44446 3.05773 -1.11987 0.99316 -0.97556 1.13003 -3.04013 -0.99014 1.12471 -3.05539 3.04103 -1.12730 0.97579 2.16875 -0.97092 0.04348 -3.09619 -2.01836 1.12515 0.96697 -2.19204 3.10930 -0.04971 -1.05766 2.06651 0.98713 3.08460 -1.09413 -1.19916 0.89831 3.00277 3.09860 -1.08712 1.01734 -0.02273 3.12490 3.11716 -0.01839 -3.12585 0.03497 0.01784 -3.10453 -3.12912 -0.01152 0.00519 3.12279 -2.33189 0.84387 -0.17969 2.99607 1.89363 -1.21380 -0.00493 -3.14086 3.11728 -0.01865 0.00796 3.13904 -3.10991 0.02118 -1.38163 0.71248 2.72285 2.83407 -1.35501 0.65537 0.72523 2.81933 -1.45347 -3.10516 0.03134 0.00278 3.13928 3.10817 -0.02532 0.00030 -3.13319 -0.00817 -3.13921 3.12777 -0.00326 -0.00422 3.14088 -3.14072 0.00439 -0.00194 -3.13918 3.13151 -0.00574 0.00255 -3.13924 3.14062 -0.00117 0.00050 -3.14089 3.13775 -0.00364 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000005 0.005153 0.001113 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.899186e-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 R50 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 20 21 21 21 22 22 23 23 24 5 13 8 7 8 10 17 20 21 6 8 9 7 11 12 25 26 27 14 28 29 15 30 16 31 17 32 33 18 19 16 34 37 35 36 22 38 23 39 40 41 42 43 44 45 24 46 24 47 48 1.4688 1.475 1.258 1.4257 1.407 1.4691 1.4802 1.4748 1.4753 1.5255 1.5725 1.5383 1.4192 1.4007 1.4067 1.1033 1.1034 1.1028 1.5278 1.107 1.1074 1.4205 1.0951 1.4188 1.094 1.5324 1.1114 1.1089 1.4157 1.4175 1.4152 1.0951 1.0959 1.1054 1.1221 1.4141 1.0978 1.4114 1.0966 1.1047 1.1218 1.1041 1.1041 1.121 1.1053 1.4132 1.0958 1.4153 1.0959 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A85 A86 A87 A88 5 7 7 8 17 17 20 1 1 1 6 6 8 5 5 7 3 3 6 2 2 3 5 5 5 25 25 26 3 3 3 14 14 28 6 6 15 7 7 16 1 1 1 17 17 32 10 10 18 11 11 16 12 12 15 4 4 4 13 13 35 14 14 22 14 14 23 4 4 4 40 40 41 4 4 4 43 43 44 18 18 24 19 19 24 22 22 23 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 13 8 10 10 20 21 21 6 8 9 8 9 9 7 11 11 6 12 12 3 5 5 25 26 27 26 27 27 14 28 29 28 29 29 15 30 30 16 31 31 17 32 33 32 33 33 18 19 19 16 34 34 15 37 37 13 35 36 35 36 36 22 38 38 23 39 39 40 41 42 41 42 42 43 44 45 44 45 45 24 46 46 24 47 47 23 48 48 115.0377 111.227 125.8328 122.9388 113.021 112.7918 112.2094 114.0442 112.6163 104.6068 102.1169 114.0421 109.6081 109.4578 130.199 120.3431 109.5319 128.6118 121.8552 125.1167 127.2913 107.5841 109.1009 111.1906 109.0864 108.9404 109.2259 109.2703 114.1426 109.2984 105.0828 110.0634 110.1026 107.8794 118.7783 120.2113 121.0011 117.3971 121.8165 120.7719 107.2342 109.0673 110.3327 109.9604 111.221 108.9923 120.3607 120.5642 119.0468 120.3104 119.941 119.7478 121.3061 119.1023 119.5889 113.6092 108.633 111.6459 107.1439 108.5373 106.9686 120.6236 119.6321 119.7437 120.4532 119.5024 120.0427 109.6716 113.1378 110.4045 108.0023 107.5128 107.9239 109.6276 113.7192 109.5552 108.1345 107.9843 107.6489 120.0287 119.9135 120.0575 120.233 119.8472 119.9193 119.6142 120.1932 120.1926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 5 5 5 8 8 10 10 7 7 10 10 7 7 7 8 8 8 20 20 20 21 21 21 17 17 17 21 21 21 17 17 17 20 20 20 1 1 8 8 9 9 1 1 6 6 9 9 1 1 1 6 6 6 8 8 8 5 5 11 11 5 5 7 7 3 3 6 6 3 3 28 28 29 29 6 6 30 30 7 7 31 31 1 1 1 32 32 32 33 33 33 10 10 19 19 10 10 18 18 11 11 34 34 14 14 38 38 14 14 39 39 18 18 46 46 19 19 47 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 5 5 5 13 13 13 7 7 7 7 8 8 8 8 10 10 10 10 10 10 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 21 21 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 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 17 17 17 17 17 18 18 18 18 19 19 19 19 16 16 16 16 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 6 8 9 17 32 33 6 12 6 12 2 5 2 5 14 28 29 14 28 29 13 35 36 13 35 36 40 41 42 40 41 42 43 44 45 43 44 45 7 11 7 11 7 11 2 3 2 3 2 3 25 26 27 25 26 27 25 26 27 3 12 3 12 15 30 15 30 16 31 16 31 18 19 18 19 18 19 16 34 16 34 15 37 15 37 4 35 36 4 35 36 4 35 36 22 38 22 38 23 39 23 39 12 37 12 37 24 46 24 46 24 47 24 47 23 48 23 48 22 48 22 -59.9329 55.8437 174.8072 166.2093 -74.7529 44.9363 -0.6697 178.9572 178.9015 -1.4716 -178.6846 2.2757 1.7296 -177.3101 67.7845 -55.9451 -171.4931 -112.6917 123.5787 8.0307 -77.3055 163.5595 45.8384 154.0837 34.9487 -82.7724 175.1747 -64.1826 56.884 -55.914 64.7287 -174.2047 -56.7297 64.4437 -175.0593 174.2393 -64.5873 55.9097 124.2547 -55.6305 2.487 -177.3982 -115.6519 64.4628 55.4023 -125.5851 178.1459 -2.8416 -60.6008 118.4118 56.5643 176.7406 -62.6826 -68.697 51.4792 172.0561 177.5422 -62.2816 58.2953 -1.3017 179.0415 178.5967 -1.06 -179.0993 2.0027 1.0261 -177.8719 -179.2845 -0.6563 0.3015 178.9297 -133.5255 48.4273 -10.2089 171.7439 108.5892 -69.4579 -0.2817 -179.9582 178.6073 -1.0692 0.4564 179.8536 -178.1869 1.2103 -79.1735 40.8091 155.9958 162.3657 -77.6518 37.5349 41.5384 161.5209 -83.2923 -177.9189 1.7871 0.1577 179.8637 178.0929 -1.4454 0.0203 -179.5179 -0.4712 -179.8656 179.2059 -0.1884 -0.2424 179.9584 -179.9482 0.2526 -0.1138 -179.8613 179.4219 -0.3255 0.147 -179.8655 179.9459 -0.0666 0.0298 -179.9577 179.777 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 300.2261999999998 AuxInfo=1/0/N:9,20,21,24,22,23,15,16,18,19,11,12,17,13,10,14,6,7,8,5,4,3,2,1/E:(2,3)(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,23.1/rA:48OO1NNCC3C3C3CCC3C3CC3C3C3CC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s3s6;s2s3s5;s5;s3;s6;s7;s1;s10;s11;s12s15;s4s13;s14;s14;s4;s4;s18;s19;s22s23;s9;s9;s9;s10;s10;s11;s12;s13;s13;s15;s17;s17;s16;s18;s19;s20;s20;s20;s21;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.966500 0.000000 3.308938 2.360630 0.000000 2.843523 5.497569 5.585198 0.000000 1.414523 2.456975 2.367916 4.144580 0.000000 2.388056 3.563275 2.282690 4.435066 1.501626 0.000000 3.317489 3.500315 1.401498 5.296828 2.369238 1.395717 0.000000 2.398287 1.222609 1.402407 5.014131 1.542030 2.375739 2.315862 0.000000 2.419124 3.063775 3.472710 5.069425 1.521888 2.527688 3.485550 2.528893 0.000000 4.617206 2.977963 1.443773 6.727967 3.771571 3.670228 2.515935 2.516818 4.777493 0.000000 3.147295 4.905150 3.592846 4.509897 2.612209 1.384700 2.416697 3.744067 3.247345 4.901829 0.000000 4.545094 4.805382 2.512407 6.114313 3.692020 2.429274 1.384332 3.662729 4.712976 3.084964 2.832999 0.000000 1.423727 3.270028 3.239264 2.447905 2.350133 2.810548 3.297866 2.715293 3.699344 4.320654 3.587226 4.348443 0.000000 5.007937 3.629139 2.443423 6.596444 4.545587 4.445369 3.332040 3.332726 5.786321 1.505576 5.605387 3.718911 4.287450 0.000000 4.408503 5.906835 4.144554 5.430513 3.836732 2.387586 2.759249 4.691375 4.525970 5.213265 1.397137 2.435379 4.559377 5.841947 0.000000 4.976631 5.865736 3.728770 6.160039 4.253839 2.770524 2.380394 4.659156 5.125267 4.469743 2.435752 1.396503 4.876857 5.040074 1.405180 0.000000 2.393628 4.442270 4.735067 1.455312 3.676982 4.184095 4.772256 4.128456 4.807111 5.717027 4.686744 5.714417 1.520375 5.451783 5.632826 6.085284 0.000000 5.699081 4.867330 3.269351 6.869361 5.312767 4.862285 3.664122 4.361910 6.653805 2.500185 5.784619 3.569951 4.799238 1.388009 5.720640 4.738123 5.858167 0.000000 5.196481 3.531011 3.269608 6.644935 4.985362 5.244166 4.361383 3.664931 6.186731 2.500315 6.480640 4.974032 4.402463 1.387920 6.910043 6.259957 5.324024 2.416037 0.000000 3.399894 6.059526 5.551062 1.465040 4.394143 4.171523 4.945438 5.320747 5.443297 6.677247 3.930400 5.461781 2.854906 6.530821 4.538277 5.266108 2.402592 6.535571 6.836749 0.000000 4.182302 6.690139 6.969629 1.464872 5.542478 5.899376 6.739908 6.348793 6.369201 8.042451 5.915223 7.521575 3.755105 7.770747 6.779170 7.527580 2.402606 8.003348 7.663064 2.402652 0.000000 6.474172 5.799101 4.498946 7.177374 6.335687 5.951516 4.878354 5.422175 7.752277 3.781973 6.801501 4.763523 5.359011 2.403937 6.716708 5.781382 6.125721 1.394830 2.789812 6.846272 8.125456 0.000000 6.036486 4.733696 4.499199 6.962832 6.063828 6.267404 5.421670 4.879171 7.355380 3.782142 7.402526 5.889616 5.006782 2.403912 7.754798 7.082466 5.617035 2.789692 1.394998 7.134271 7.790441 2.415912 0.000000 6.625209 5.743458 5.001604 7.222191 6.664195 6.575529 5.637426 5.638152 8.062885 4.281224 7.544895 5.801735 5.453032 2.775647 7.669195 6.875831 6.011678 2.415719 2.416050 7.138760 8.021283 1.394607 1.394893 0.000000 2.704025 4.090957 4.324504 4.918609 2.172475 2.834146 4.044378 3.489709 1.095830 5.698573 3.076816 5.133819 4.061154 6.657794 4.393106 5.260618 4.976042 7.405243 7.105299 5.229278 6.159533 8.471674 8.210853 8.835001 0.000000 3.375340 3.336057 3.456640 6.067703 2.181529 2.793678 3.474886 2.781963 1.095505 4.620572 3.508486 4.577474 4.519517 5.839870 4.589836 5.034939 5.759557 6.716295 6.371002 6.308646 7.408364 7.929471 7.639316 8.336640 1.777063 0.000000 2.680280 2.882422 4.011917 5.286583 2.166424 3.471602 4.321588 2.801525 1.096065 5.190591 4.274586 5.627085 3.979182 6.129031 5.583374 6.149223 4.909594 7.140586 6.300576 5.923210 6.455781 8.171987 7.449310 8.308548 1.757570 1.772902 0.000000 5.397970 3.930485 2.095866 7.490856 4.409300 4.008165 2.699190 3.347705 5.302635 1.096233 5.074310 2.815669 5.157433 2.160596 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4.121754 2.863916 3.257403 5.135798 1.107039 5.247731 3.124712 5.724682 2.172602 5.395902 4.503028 7.252171 2.637057 3.462889 8.082534 9.349584 4.048169 4.626142 4.863431 6.066755 4.718124 5.544439 0.000000 4.981247 2.430253 2.057028 7.490006 4.048757 4.352662 3.412087 2.529664 4.828312 1.107443 5.697329 4.204048 5.027037 2.173405 6.210283 5.584729 6.501736 3.204520 2.931451 7.792814 8.799564 4.429473 4.233333 4.846476 5.869314 4.684006 4.910283 1.790182 0.000000 3.169055 5.465253 4.491953 3.930259 2.944805 2.169110 3.440104 4.353934 3.341064 5.904963 1.095089 3.964166 3.808117 6.545868 2.195323 3.456833 4.426854 7.520839 6.576991 4.312417 4.888975 8.403043 7.563983 8.424294 2.848090 3.720647 4.323634 6.218270 6.510237 0.000000 5.636006 5.240337 2.879053 7.136118 4.592977 3.467551 2.190421 4.222255 5.602468 2.950943 3.963057 1.093954 5.526277 3.000047 3.461514 2.190412 6.891520 3.127348 3.863101 6.860038 8.575713 4.058732 4.645292 4.732664 6.166704 5.314015 6.399216 2.718898 4.051963 5.057722 0.000000 2.117030 2.982055 3.502452 3.450324 2.861658 3.599170 3.922626 2.781492 4.137097 4.401685 4.531026 5.056106 1.111421 4.561184 5.538054 5.753180 2.178610 5.923987 3.762062 4.009683 4.623639 6.538340 4.663732 6.008348 4.613926 4.949224 4.167645 5.415190 4.434339 4.769892 5.631748 0.000000 2.131166 3.956862 3.388777 2.681994 2.655731 2.607089 3.103912 3.155510 4.095265 4.524574 3.135396 3.965700 1.108919 4.602258 3.974177 4.321113 2.192754 5.801368 3.975488 2.844972 4.128572 6.386417 4.782064 5.950542 4.323789 4.811663 4.567816 5.361094 4.966541 3.429158 4.711406 1.807527 0.000000 5.334611 7.051712 5.305854 5.600387 4.822528 3.422749 3.896734 5.803532 5.414892 6.403411 2.184023 3.456240 5.551134 6.747545 1.095123 2.177128 6.256318 7.302418 6.980092 5.318945 6.652220 8.017460 7.719517 8.211879 5.132789 5.418439 6.488313 6.444542 7.304441 2.531195 4.358225 6.398124 4.740748 0.000000 2.473035 4.859298 5.640848 2.111528 3.934471 4.774796 5.699815 4.672862 4.644347 6.794134 5.168885 6.814842 2.137488 7.097106 6.369014 7.088225 1.105408 8.441738 6.310638 3.387627 2.528884 9.034214 7.077616 8.429326 4.565891 5.716929 4.560674 7.710874 6.817583 4.828141 7.627011 2.596579 3.059667 6.933171 0.000000 3.356385 5.285759 5.677074 2.162257 4.615243 5.110061 5.719325 5.036200 5.731767 6.628497 5.512795 6.628640 2.168084 6.536554 6.443444 6.940475 1.122058 7.777512 5.496801 2.657613 2.942801 8.113246 5.956104 7.302376 5.807160 6.702280 5.790264 7.622002 6.761099 5.410816 7.296543 2.367864 2.681409 7.017829 1.790228 0.000000 6.251037 6.952630 4.706282 6.991512 5.409677 3.904880 3.409299 5.741555 6.256418 5.285244 3.448913 2.174007 6.217712 5.357348 2.176017 1.095856 7.271030 5.488436 5.885409 6.511051 8.292902 6.122000 6.475746 6.588203 6.401135 6.023956 7.272429 5.092091 6.351568 4.359501 2.511623 6.727725 5.252173 2.499642 8.074841 7.813123 0.000000 7.353528 5.657829 3.967097 9.163814 6.353558 5.812233 4.403045 5.236379 7.333524 2.755067 6.729368 4.029925 7.071550 2.178559 6.493824 5.272077 8.504422 1.097792 3.437462 8.936471 10.622455 2.178326 3.918054 3.441686 8.196966 7.000398 7.781674 2.376279 3.406720 7.788812 3.083727 6.679805 6.495495 7.432164 9.157077 8.635109 5.464310 0.000000 4.277243 3.280067 2.810908 5.684602 4.106048 4.257183 3.590157 3.100321 5.491188 2.758305 5.374755 4.292680 3.453556 2.177778 5.869309 5.407377 4.668377 3.435131 1.096568 5.673699 7.032269 3.920874 2.178102 3.444225 6.261525 5.854863 5.663514 3.819262 2.931335 6.084891 4.321001 2.714163 3.233109 6.862745 5.285357 4.552623 6.158807 4.342938 0.000000 4.794281 7.522426 6.873742 2.119515 5.672779 5.267254 6.097449 6.694546 6.667092 8.044575 4.688485 6.431054 4.102392 7.931775 5.085139 5.952607 3.412554 8.883884 7.204160 1.104664 2.671356 9.166561 7.543515 8.544759 6.283618 7.452550 7.242862 8.742787 8.616601 4.325464 7.270143 5.019599 3.690902 5.069610 4.213016 3.710445 6.530080 9.583608 6.620593 0.000000 4.837145 7.189847 6.826095 2.175732 5.884879 5.747026 6.366639 6.578904 7.062691 7.820815 5.584327 6.832007 3.720664 7.506440 6.091204 6.689957 2.814004 8.502258 6.515480 1.121786 2.800715 8.630412 6.675454 7.785337 6.899037 7.928963 7.447620 8.676360 8.265421 5.414348 7.526338 4.327935 3.477028 6.325241 3.710555 2.544385 7.318939 9.350024 5.864682 1.801291 0.000000 3.857050 6.133771 5.347628 2.128293 4.570253 4.131281 4.696743 5.302788 5.837983 6.403655 3.921439 5.072832 2.861005 6.187359 4.339229 4.892936 2.708026 7.151371 5.425785 1.104087 3.404838 7.433504 5.785769 6.813500 5.739555 6.565041 6.409265 7.153905 6.987778 3.943894 5.815320 3.637481 2.179392 4.670302 3.760914 2.911579 5.556130 7.896798 4.878022 1.781381 1.799930 0.000000 3.949087 6.850477 7.328847 2.118962 5.307198 5.836329 7.023268 6.458493 5.703547 8.635752 5.685820 7.960167 3.927958 8.973036 6.793234 7.837291 2.690955 10.248956 8.253997 3.398422 1.104109 10.825001 8.953087 10.235106 5.172043 6.752757 5.790550 9.439464 8.801202 4.961513 8.909818 4.719030 4.484638 7.020151 2.301473 3.343169 8.734872 10.912849 7.311399 3.658032 3.821184 4.227378 0.000000 4.898296 7.606336 7.925518 2.182596 6.279680 6.633780 7.621621 7.221570 7.004377 9.099961 6.488267 8.416052 4.311698 9.138196 7.390293 8.293171 2.820547 10.339287 8.205684 2.807828 1.120981 10.686786 8.633324 9.900829 6.617282 8.040401 7.130265 9.985583 9.318592 5.931027 9.267158 4.964885 4.690900 7.588798 2.868619 2.879699 9.090967 11.129067 7.315033 3.124606 2.697818 3.833206 1.801697 0.000000 4.843168 7.873987 7.853456 2.118914 6.034093 6.124785 7.267883 7.257180 6.606551 9.164266 5.631246 7.931857 4.584477 9.333764 6.442253 7.542548 3.410139 10.478328 8.606474 2.669874 1.105257 10.930336 9.145087 10.314923 6.001644 7.553781 6.945427 9.909545 9.523932 4.891525 8.885346 5.515300 4.737239 6.435847 3.569116 3.916838 8.284373 11.150947 7.800370 2.413913 3.120176 3.659960 1.787237 1.797071 0.000000 8.754639 7.374643 5.805594 9.923086 8.051196 7.440705 6.105279 6.999966 9.270179 4.731574 8.209610 5.567003 8.081520 3.448478 7.820242 6.571008 9.304057 2.178515 3.920133 9.389365 11.372927 1.095806 3.439605 2.179281 10.065354 9.120933 9.712067 4.728150 5.307454 9.245809 4.619697 7.624808 7.400533 8.635706 10.105731 9.162344 6.545500 2.505196 5.016670 10.039455 9.551225 8.341084 11.853423 11.691979 11.890451 0.000000 6.387202 5.754828 5.083094 6.833336 6.423236 6.295884 5.543020 5.582161 7.890225 4.732429 7.135219 5.755035 5.211585 3.446209 7.303336 6.674016 5.995476 3.916127 2.175420 6.353689 8.113678 3.438390 1.095867 2.179737 8.559061 8.271650 8.111893 5.593800 5.015973 7.857676 5.518823 4.564074 4.790942 8.143810 6.791472 5.479453 7.129510 5.013915 2.505779 7.255259 6.170520 5.558713 8.645710 8.137949 8.817012 4.346303 0.000000 8.372161 7.419027 6.232230 8.937105 8.085019 7.640739 6.559283 7.139112 9.502815 5.465444 8.384293 6.284972 7.344947 3.938115 8.174009 7.184569 8.271971 3.442896 3.443789 8.272549 10.290151 2.180614 2.182500 1.095659 10.221401 9.645706 9.853210 5.938677 5.919117 9.279793 5.646091 6.804493 6.723012 8.954803 9.128324 7.855573 7.306598 4.347558 4.349390 9.011431 8.158103 7.339245 10.881085 10.388368 10.868523 2.513096 2.512932 0.000000 0.3122822 0.1574659 0.1456499 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= 282 282 282 282 282 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 18528 NPrTT= 94104 LenC2= 16237 LenP2D= 50422. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 5.79D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 278 279 279 279 279 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1034.62103136945 -1034.61509550786 0.005935861591 -1034.90252633032 -0.287430822459 -1034.89070264587 0.011823684443 -1035.04028804485 -0.149585398973 -1035.06513377171 -0.024845726864 -1035.06632261973 -0.001188848015 -1035.06648477663 -0.000162156906 -1035.06649428243 -0.000009505800 -1035.06650305313 -0.000008770700 -1035.06650278172 0.000000271409 -1035.06650369176 -0.000000910034 -1035.06650386623 -0.000000174471 -1035.06650395257 -0.000000086345 -1035.06650395754 -0.000000004967 -1035.06650395779 -0.000000000251 -1035.06650395781 -0.000000000014 -1035.06650395778 0.000000000025 -1035.06650396 18 1.031574371059e+03 -6.677194383798e+03 2.477117748560e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306686. IVT= 271510 IEndB= 271510 NGot= 4160749568 MDV= 3294511523 LenX= 3294511523 LenY= 3294428138 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.71258471e-01 4.02835117e-01 -1.46281996e+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 47 48 8 8 7 7 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 1 1 1 1 0.030333551 -0.015809223 0.011793958 -0.023772595 -0.020252508 0.039543779 -0.001829040 0.003733257 0.010330151 0.011178068 -0.001523152 -0.006610164 -0.004244019 0.023003118 -0.000051485 0.008288732 0.007547527 0.002588395 -0.001741899 -0.001346789 0.002678283 0.010373733 0.025076167 -0.026770521 0.006162298 -0.005045756 0.005813660 -0.012209553 0.001260160 0.009950234 0.006050555 -0.001864295 0.003717591 -0.011225817 0.006605873 -0.006038152 -0.013738826 -0.032988933 -0.004107364 0.006374839 0.020754899 0.008154627 0.002953948 0.006974066 -0.014117550 0.006938850 0.004449742 -0.007360927 0.007987198 0.011238618 0.012684533 -0.005285682 -0.000178776 -0.014416929 -0.002798646 -0.012239536 0.010673016 0.013943929 0.006017940 -0.001566257 0.008053581 0.002353170 0.007120454 -0.002396823 0.000089167 -0.012462804 -0.001865307 -0.010008674 0.006364627 -0.005305139 -0.010816185 -0.006263264 0.004327971 0.000626438 -0.004717923 -0.002993227 0.004342414 -0.001152055 -0.002904627 -0.004265558 0.003927181 0.001633112 0.005076433 -0.004515619 0.001604597 -0.000766499 0.006238857 0.006770525 -0.002100397 0.002461806 -0.008024596 0.000440381 -0.000842394 -0.010403762 0.001124901 0.004112012 0.001058952 0.007647074 -0.006602387 0.003886215 0.002033160 -0.004197301 0.000818290 -0.002721219 0.005014818 -0.012351349 -0.006869357 -0.008706380 -0.001713487 0.002891467 -0.004913843 0.002573771 0.007181402 -0.002171763 0.002974304 0.002457953 0.006056547 0.005672821 -0.003147312 -0.001465143 -0.010854227 -0.004733513 -0.010231262 -0.004497906 0.006191226 0.003041119 -0.001389506 -0.002421927 0.005946964 -0.006744714 -0.011107105 -0.009445237 0.004733161 0.001643906 -0.003353405 -0.001621800 0.000040622 -0.006566877 -0.001708805 -0.005358021 0.003492034 -0.003071652 -0.005236346 -0.003057639 0.039543779 0.009386756 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1035.09478487908 -1035.09492833821 -0.000143459132 -1035.09492697609 0.000001362123 -1035.09507366080 -0.000146684708 -1035.09507400512 -0.000000344325 -1035.09507396610 0.000000039021 -1035.09507440425 -0.000000438154 -1035.09507443452 -0.000000030269 -1035.09507443567 -0.000000001148 -1035.09507443594 -0.000000000265 -1035.09507443584 0.000000000092 -1035.09507444 11 1.029874757482e+03 -6.537849690966e+03 2.408575664939e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306686. IVT= 271510 IEndB= 271510 NGot= 4160749568 MDV= 3294511523 LenX= 3294511523 LenY= 3294428138 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 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 -18.761039 -18.748674 -14.051381 -13.984114 -10.001980 -9.971069 -9.953479 -9.948701 -9.935547 -9.924749 -9.916653 -9.914310 -9.913978 -9.913887 -9.913573 -9.913320 -9.912770 -9.912676 -9.911136 -9.910965 -9.907280 -9.906465 -9.905556 -9.886662 -0.964615 -0.929023 -0.889533 -0.830424 -0.789296 -0.776583 -0.736227 -0.706177 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80.072768 80.072474 105.842489 105.842137 1.029874757482D+03 PT11418.900S Thu May 4 17:39:57 2017 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 47 48 O O N N 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 H H H H -0.203442 -0.183491 -0.146577 -0.025063 0.121269 0.267229 0.286557 0.012955 -0.774590 -0.651289 -0.429204 -0.342421 -0.315844 0.520932 -0.256797 -0.249726 -0.410749 -0.372245 -0.405865 -0.686857 -0.628729 -0.246188 -0.239031 -0.241474 0.235138 0.230880 0.258111 0.234512 0.256622 0.270801 0.238022 0.228798 0.236361 0.234526 0.239823 0.175481 0.231518 0.224050 0.271455 0.220313 0.190904 0.278099 0.229717 0.185023 0.227708 0.231973 0.235175 0.235631 0.00000 -9.97107 -9.95348 -9.94870 -9.93555 -9.92475 -9.91665 -9.91431 -9.91398 -9.91389 -9.91357 -9.91332 -9.91277 -9.91268 -9.91114 -9.91097 -9.90728 -9.90647 -9.90556 -9.88666 -0.96462 -0.92902 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5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.13242 0.85928 0.94687 0.93475 1.17429 0.96815 1.25812 0.38631 0.18127 0.40735 1.13252 0.85915 0.97571 0.85344 1.27871 1.04188 1.05489 0.40898 0.35506 0.25523 1.15919 0.83094 0.82014 0.73449 0.96692 1.11355 1.00504 0.08140 0.36532 0.14221 1.15938 0.83097 0.83264 0.71952 0.91023 1.21077 0.89205 0.06661 0.41399 0.04980 1.17442 0.81371 0.73146 0.57958 0.85603 0.76947 0.90098 0.10154 -0.02792 0.00826 1.17429 0.81386 0.74757 0.41195 0.91054 0.82057 0.89037 -0.15569 0.17913 -0.05798 1.17435 0.81385 0.76289 0.34860 0.89951 0.82873 0.85968 -0.06487 0.15310 -0.03979 1.17456 0.81390 0.78686 0.29179 0.89859 0.75182 0.82523 0.13577 0.16460 0.09469 1.17422 0.81421 0.72696 0.70976 0.90440 0.90963 0.90356 0.19603 0.20559 0.19193 1.17424 0.81417 0.72687 0.71873 0.76021 0.94263 0.96231 0.07433 0.21726 0.18813 1.17438 0.81401 0.75214 0.56410 0.94780 0.78058 0.88705 0.21131 0.18424 0.07442 1.17432 0.81406 0.74729 0.53696 0.94245 0.81252 0.87949 0.14620 0.21830 0.06744 1.17440 0.81408 0.74515 0.63002 0.88781 0.81114 0.89023 0.11330 0.02351 0.14367 1.17441 0.81400 0.75743 0.37911 0.85944 0.90174 0.82019 -0.04290 -0.23045 0.05084 1.17439 0.81417 0.75178 0.53247 0.91651 0.79615 0.89623 0.04789 0.21345 0.11479 1.17443 0.81412 0.75511 0.54780 0.91053 0.78628 0.90072 -0.02955 0.22365 0.14054 1.17434 0.81416 0.73227 0.63705 0.86220 0.89328 0.87721 0.09042 0.14896 0.13407 1.17439 0.81406 0.75082 0.55909 0.86085 0.92514 0.82775 0.14369 0.21928 0.17704 1.17438 0.81401 0.75206 0.55753 0.87476 0.90543 0.83466 0.19460 0.06514 0.17583 1.17430 0.81435 0.73417 0.68516 0.92921 0.92911 0.81570 0.21642 0.21150 0.10862 1.17431 0.81435 0.73487 0.68238 0.82821 0.89623 0.94675 0.11600 0.18425 0.23737 1.17442 0.81415 0.75593 0.52239 0.86789 0.90795 0.82697 0.18258 -0.01052 0.17657 1.17442 0.81413 0.75566 0.52715 0.85267 0.93028 0.82024 0.06915 0.15871 0.12687 1.17442 0.81417 0.75560 0.53559 0.85973 0.91000 0.83197 0.12770 0.04221 0.19121 0.50780 0.25681 0.50921 0.26914 0.50637 0.23781 0.51245 0.25375 0.50310 0.23201 0.51307 0.22549 0.51412 0.23076 0.51379 0.28908 0.51439 0.27834 0.51554 0.25506 0.51129 0.25935 0.50936 0.31761 0.51563 0.25881 0.51601 0.25188 0.51521 0.24681 0.51329 0.26285 0.50821 0.30703 0.51476 0.25954 0.51345 0.25286 0.50910 0.30670 0.51334 0.26837 0.51596 0.25617 0.51590 0.25646 0.51565 0.25393 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 47 48 O O N N 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 H H H H -0.248815 -0.215556 -0.219197 -0.085972 0.092453 0.265374 0.263960 0.062190 -0.736300 -0.578885 -0.390036 -0.339021 -0.233315 0.516190 -0.257839 -0.223635 -0.363956 -0.452116 -0.348408 -0.618529 -0.614705 -0.218349 -0.229281 -0.242611 0.235382 0.221646 0.255821 0.233800 0.264890 0.261443 0.255126 0.197137 0.207270 0.229395 0.229361 0.173027 0.225556 0.232107 0.237975 0.223859 0.184754 0.225699 0.233685 0.184198 0.218290 0.227875 0.227642 0.230419 0.00000 -3.99450728e-01 1.30383404e-01 -1.50787087e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0153 0.3314 -3.8326 3.9787 -131.6541 -130.4695 -150.0609 -5.8031 3.0305 2.7061 5.7407 6.9254 -12.6661 -5.8031 3.0305 2.7061 -17.6698 -11.3088 -31.6846 -8.1384 13.4101 -35.5208 7.4904 23.7671 -0.4087 -5.0257 -6379.0847 -2982.7839 -2134.7987 424.9725 -41.3447 484.3832 -54.9989 -198.7023 -80.2309 -1467.5423 -1344.0217 -774.5359 20.3087 -46.5300 199.6501 0 -1035.0950744 7.996E-9 6.708E-6 4.2680937,5.148841,-9.4169347,-4.3144826,2.2530793,2.011891 C01 [X(C20H24N2O2)] -0.3994507 0.1303834 -1.5078709 @ -0.000019283 -0.000001708 0.000005383 -0.000003343 0.000002611 0.000009687 -0.000015141 0.000013836 0.000020387 0.000004156 -0.000000325 -0.000004277 0.000031880 0.000012040 0.000012221 -0.000008707 -0.000001701 -0.000009525 0.000005285 0.000004960 0.000002817 -0.000010902 -0.000017439 -0.000024938 -0.000001432 -0.000007978 -0.000006282 0.000031431 0.000002996 0.000002755 0.000001518 0.000001418 0.000001205 -0.000002991 0.000000348 0.000006024 0.000004913 -0.000003406 -0.000002673 0.000001835 -0.000005493 0.000005964 0.000000157 0.000000395 0.000000557 0.000004084 0.000000087 -0.000000713 -0.000002556 -0.000001760 0.000003533 -0.000002771 0.000008770 0.000007256 0.000007342 -0.000001723 -0.000006170 -0.000008563 0.000002272 -0.000009119 0.000005896 -0.000005124 0.000002382 0.000003044 0.000000985 0.000001417 -0.000006542 0.000002756 0.000000364 -0.000000299 0.000002260 -0.000001234 0.000000334 -0.000001344 0.000001119 0.000002890 0.000000989 0.000002256 -0.000000940 -0.000000735 -0.000001227 0.000004944 0.000000552 -0.000011922 -0.000010312 0.000006012 -0.000003468 0.000001223 -0.000001155 0.000000196 -0.000002193 -0.000002978 -0.000000299 0.000006055 -0.000004511 0.000002503 0.000000199 -0.000001633 -0.000002723 0.000001085 -0.000000386 0.000000765 -0.000001201 -0.000002158 -0.000001872 -0.000004577 -0.000003503 -0.000002324 0.000002329 0.000000653 0.000000440 -0.000000142 0.000001746 -0.000001117 -0.000005568 -0.000001942 -0.000001862 -0.000000198 -0.000003950 0.000004252 -0.000001843 -0.000000602 0.000000290 -0.000000399 0.000001158 0.000000355 -0.000003627 -0.000002689 -0.000000222 -0.000002505 -0.000001551 0.000000118 -0.000003061 -0.000002179 -0.000000009 -0.000000141 0.000005326 -0.000000200 -0.000000537 0.000002479 -0.000001892 -0.000000824 0.000003327 -0.000000178 300.2261999999998 AuxInfo=1/0/N:9,20,21,24,22,23,15,16,18,19,11,12,17,13,10,14,6,7,8,5,4,3,2,1/E:(2,3)(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,23.1/rA:48OO1NNCC3C3C3CCC3C3CC3C3C3CC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s3s6;s2s3s5;s5;s3;s6;s7;s1;s10;s11;s12s15;s4s13;s14;s14;s4;s4;s18;s19;s22s23;s9;s9;s9;s10;s10;s11;s12;s13;s13;s15;s17;s17;s16;s18;s19;s20;s20;s20;s21;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000037005 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C20H24N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.2261999999998 0 1 AuxInfo=1/0/N:9,20,21,24,22,23,15,16,18,19,11,12,17,13,10,14,6,7,8,5,4,3,2,1/E:(2,3)(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,23.1/rA:48OO1NNCC3C3C3CCC3C3CC3C3C3CC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s3s6;s2s3s5;s5;s3;s6;s7;s1;s10;s11;s12s15;s4s13;s14;s14;s4;s4;s18;s19;s22s23;s9;s9;s9;s10;s10;s11;s12;s13;s13;s15;s17;s17;s16;s18;s19;s20;s20;s20;s21;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29172.inp" -scrdir="/scratch/" chk=000037005-Freq.chk nprocshared=8 mem=31GB #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 000037005 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 16 16 14 14 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 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 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 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| 0.000198 0.000045 0.097616 0.024991 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.332848e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2064.3042352975 288 672 288 87 87 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 48 48 48 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 0 0 300.2261999999998 AuxInfo=1/0/N:9,20,21,24,22,23,15,16,18,19,11,12,17,13,10,14,6,7,8,5,4,3,2,1/E:(2,3)(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,23.1/rA:48OO1NNCC3C3C3CCC3C3CC3C3C3CC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s3s6;s2s3s5;s5;s3;s6;s7;s1;s10;s11;s12s15;s4s13;s14;s14;s4;s4;s18;s19;s22s23;s9;s9;s9;s10;s10;s11;s12;s13;s13;s15;s17;s17;s16;s18;s19;s20;s20;s20;s21;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.115547 0.000000 3.509965 2.366142 0.000000 3.109882 5.959553 5.908756 0.000000 1.468808 2.540225 2.406105 4.328908 0.000000 2.512084 3.641333 2.323751 4.489238 1.525533 0.000000 3.514757 3.544801 1.425745 5.476504 2.404940 1.419189 0.000000 2.531165 1.258031 1.406980 5.347016 1.572549 2.409830 2.337720 0.000000 2.379789 3.131417 3.473864 5.233303 1.538307 2.570174 3.504633 2.542224 0.000000 4.849572 2.936748 1.469093 7.150118 3.827118 3.743270 2.577474 2.526983 4.772424 0.000000 3.239280 5.006208 3.645924 4.357530 2.654773 1.400747 2.446363 3.796222 3.341208 4.989835 0.000000 4.772343 4.861171 2.552351 6.252382 3.749782 2.469814 1.406656 3.704546 4.753756 3.165064 2.869332 0.000000 1.474961 3.527314 3.668579 2.521152 2.483272 3.038135 3.694176 2.998787 3.757552 4.819053 3.713685 4.780226 0.000000 5.510746 3.950814 2.515644 7.270419 4.761390 4.493879 3.261618 3.575214 5.958192 1.527808 5.592681 3.469877 5.064173 0.000000 4.561798 6.014394 4.211809 5.279999 3.902476 2.428112 2.801706 4.759298 4.623984 5.319390 1.420499 2.470266 4.785154 5.718954 0.000000 5.177629 5.947562 3.785819 6.146314 4.315341 2.809066 2.414206 4.715417 5.190074 4.570249 2.459580 1.418799 5.226998 4.813141 1.415153 0.000000 2.421384 4.850059 5.199745 1.480217 3.768538 4.304596 5.123629 4.468356 4.778365 6.331620 4.637459 6.106629 1.532408 6.465709 5.693692 6.337833 0.000000 6.843972 5.285878 3.692492 8.454515 6.019736 5.544112 4.189114 4.890986 7.162868 2.554367 6.494832 3.951658 6.378192 1.415684 6.346772 5.209073 7.748078 0.000000 5.169660 4.001328 3.038906 6.512970 4.798324 4.682810 3.727301 3.731008 6.166886 2.558517 5.740269 4.103146 4.389777 1.417502 5.993352 5.284763 5.622903 2.441743 0.000000 4.087654 6.663743 6.176259 1.474849 5.058887 4.829338 5.582867 5.929454 6.174869 7.297309 4.544401 6.065540 3.179486 7.152262 5.102236 5.830807 2.464489 8.178099 6.329125 0.000000 4.146542 7.064199 7.265801 1.475335 5.467411 5.765710 6.859160 6.567306 6.109445 8.532630 5.525702 7.659616 3.789697 8.701522 6.474275 7.468462 2.461626 9.909876 7.909026 2.448824 0.000000 7.720746 6.370371 4.877451 8.927798 7.075668 6.553294 5.259754 6.009871 8.335558 3.857806 7.395819 4.895044 7.025040 2.458314 7.143658 5.986996 8.252867 1.414083 2.824334 8.462510 10.371924 0.000000 6.278488 5.348467 4.398485 7.110032 6.064936 5.836886 4.894498 5.105478 7.491934 3.857051 6.736943 5.013215 5.279261 2.455461 6.826013 6.047908 6.293916 2.820266 1.411380 6.685961 8.474500 2.444802 0.000000 7.478889 6.400020 5.165517 8.321829 7.097823 6.681793 5.558905 6.101826 8.482142 4.369828 7.505391 5.361628 6.554944 2.842457 7.362999 6.370963 7.610194 2.448864 2.450859 7.779677 9.715551 1.413213 1.415315 0.000000 2.574088 4.148805 4.346648 4.929809 2.166664 2.885696 4.089011 3.501137 1.103303 5.722994 3.194330 5.210032 4.003423 6.825582 4.525174 5.362448 4.751261 8.011448 6.960826 5.939678 5.637195 9.136395 8.225283 9.233800 0.000000 3.365029 3.439745 3.432480 6.187164 2.193416 2.785840 3.438095 2.812616 1.103429 4.589466 3.540033 4.545740 4.636564 5.919305 4.613022 5.020110 5.776537 6.994824 6.376306 7.010326 7.120337 8.261011 7.739649 8.590196 1.795868 0.000000 2.626144 2.868209 3.946607 5.573945 2.166120 3.500831 4.302269 2.747084 1.102821 5.095388 4.375623 5.631805 3.989242 6.304522 5.683584 6.197120 4.904483 7.574704 6.432637 6.656008 6.327062 8.744138 7.770972 8.833130 1.798562 1.799159 0.000000 5.603523 3.729371 2.111573 7.962601 4.402017 4.121753 2.863915 3.257403 5.135798 1.107038 5.247731 3.124711 5.724682 2.172601 5.395901 4.503027 7.252170 2.637057 3.462889 8.082534 9.349583 4.048169 4.626142 4.863431 6.066755 4.718123 5.544438 0.000000 4.981246 2.430252 2.057029 7.490005 4.048757 4.352661 3.412087 2.529664 4.828312 1.107443 5.697330 4.204048 5.027037 2.173405 6.210282 5.584728 6.501735 3.204520 2.931451 7.792813 8.799564 4.429473 4.233333 4.846476 5.869313 4.684005 4.910283 1.790182 0.000000 3.169055 5.465253 4.491952 3.930260 2.944805 2.169111 3.440103 4.353934 3.341064 5.904964 1.095089 3.964166 3.808117 6.545869 2.195323 3.456833 4.426854 7.520839 6.576991 4.312417 4.888974 8.403042 7.563983 8.424294 2.848090 3.720647 4.323633 6.218270 6.510237 0.000000 5.636007 5.240337 2.879053 7.136118 4.592978 3.467551 2.190422 4.222256 5.602469 2.950943 3.963057 1.093954 5.526278 3.000048 3.461514 2.190412 6.891520 3.127348 3.863102 6.860039 8.575713 4.058732 4.645293 4.732664 6.166705 5.314015 6.399216 2.718898 4.051963 5.057722 0.000000 2.117030 2.982055 3.502452 3.450323 2.861658 3.599170 3.922626 2.781492 4.137097 4.401686 4.531027 5.056106 1.111420 4.561185 5.538054 5.753180 2.178609 5.923987 3.762062 4.009682 4.623638 6.538340 4.663732 6.008348 4.613926 4.949224 4.167645 5.415190 4.434340 4.769892 5.631749 0.000000 2.131166 3.956862 3.388777 2.681994 2.655732 2.607089 3.103912 3.155511 4.095265 4.524574 3.135396 3.965701 1.108919 4.602259 3.974177 4.321113 2.192753 5.801368 3.975488 2.844971 4.128572 6.386416 4.782064 5.950542 4.323789 4.811663 4.567816 5.361094 4.966542 3.429158 4.711407 1.807527 0.000000 5.334612 7.051712 5.305854 5.600387 4.822529 3.422749 3.896734 5.803532 5.414893 6.403411 2.184023 3.456239 5.551135 6.747545 1.095123 2.177128 6.256318 7.302418 6.980092 5.318945 6.652220 8.017459 7.719517 8.211879 5.132790 5.418440 6.488313 6.444541 7.304441 2.531196 4.358225 6.398124 4.740748 0.000000 2.473035 4.859298 5.640848 2.111528 3.934471 4.774796 5.699815 4.672862 4.644347 6.794134 5.168885 6.814842 2.137488 7.097107 6.369014 7.088224 1.105408 8.441738 6.310638 3.387626 2.528884 9.034214 7.077616 8.429326 4.565891 5.716929 4.560674 7.710873 6.817583 4.828141 7.627012 2.596578 3.059667 6.933171 0.000000 3.356385 5.285759 5.677074 2.162257 4.615242 5.110061 5.719325 5.036200 5.731767 6.628497 5.512795 6.628640 2.168083 6.536554 6.443443 6.940474 1.122058 7.777512 5.496801 2.657613 2.942802 8.113245 5.956104 7.302375 5.807160 6.702279 5.790264 7.622001 6.761099 5.410815 7.296543 2.367863 2.681408 7.017829 1.790228 0.000000 6.251038 6.952630 4.706282 6.991512 5.409678 3.904880 3.409299 5.741555 6.256418 5.285244 3.448913 2.174007 6.217712 5.357348 2.176017 1.095857 7.271031 5.488436 5.885409 6.511051 8.292902 6.122000 6.475746 6.588203 6.401135 6.023956 7.272428 5.092090 6.351568 4.359502 2.511623 6.727726 5.252174 2.499642 8.074842 7.813123 0.000000 7.353527 5.657829 3.967097 9.163813 6.353557 5.812232 4.403045 5.236379 7.333525 2.755066 6.729368 4.029925 7.071550 2.178559 6.493824 5.272077 8.504422 1.097792 3.437461 8.936470 10.622455 2.178326 3.918053 3.441685 8.196966 7.000397 7.781673 2.376279 3.406720 7.788811 3.083727 6.679805 6.495495 7.432164 9.157076 8.635109 5.464310 0.000000 4.277242 3.280067 2.810908 5.684601 4.106048 4.257183 3.590157 3.100322 5.491188 2.758305 5.374756 4.292680 3.453555 2.177779 5.869309 5.407377 4.668376 3.435131 1.096568 5.673699 7.032268 3.920874 2.178102 3.444225 6.261525 5.854863 5.663514 3.819262 2.931336 6.084890 4.321002 2.714163 3.233108 6.862745 5.285357 4.552622 6.158807 4.342938 0.000000 4.794282 7.522427 6.873743 2.119515 5.672780 5.267254 6.097449 6.694547 6.667092 8.044575 4.688486 6.431055 4.102392 7.931775 5.085139 5.952608 3.412555 8.883884 7.204160 1.104665 2.671356 9.166561 7.543515 8.544759 6.283618 7.452550 7.242862 8.742787 8.616601 4.325464 7.270144 5.019599 3.690902 5.069610 4.213015 3.710445 6.530081 9.583608 6.620593 0.000000 4.837145 7.189847 6.826094 2.175731 5.884879 5.747026 6.366639 6.578904 7.062691 7.820815 5.584327 6.832007 3.720664 7.506440 6.091204 6.689957 2.814004 8.502258 6.515480 1.121786 2.800716 8.630412 6.675454 7.785337 6.899037 7.928963 7.447620 8.676359 8.265421 5.414348 7.526338 4.327935 3.477028 6.325241 3.710555 2.544386 7.318939 9.350024 5.864681 1.801290 0.000000 3.857050 6.133771 5.347628 2.128293 4.570253 4.131281 4.696743 5.302789 5.837982 6.403654 3.921439 5.072832 2.861004 6.187359 4.339229 4.892936 2.708026 7.151371 5.425785 1.104087 3.404838 7.433504 5.785769 6.813500 5.739555 6.565041 6.409264 7.153905 6.987778 3.943894 5.815320 3.637481 2.179391 4.670301 3.760913 2.911579 5.556130 7.896798 4.878022 1.781381 1.799930 0.000000 3.949088 6.850477 7.328847 2.118962 5.307198 5.836330 7.023268 6.458493 5.703547 8.635753 5.685820 7.960167 3.927959 8.973036 6.793234 7.837291 2.690955 10.248956 8.253997 3.398422 1.104109 10.825001 8.953087 10.235106 5.172043 6.752758 5.790550 9.439464 8.801202 4.961513 8.909819 4.719030 4.484638 7.020151 2.301473 3.343170 8.734873 10.912849 7.311399 3.658032 3.821184 4.227378 0.000000 4.898296 7.606335 7.925518 2.182596 6.279679 6.633780 7.621620 7.221570 7.004376 9.099961 6.488267 8.416052 4.311698 9.138196 7.390292 8.293171 2.820546 10.339286 8.205684 2.807828 1.120982 10.686786 8.633323 9.900829 6.617281 8.040400 7.130265 9.985582 9.318592 5.931027 9.267159 4.964884 4.690899 7.588798 2.868619 2.879699 9.090968 11.129066 7.315033 3.124605 2.697818 3.833206 1.801697 0.000000 4.843168 7.873987 7.853456 2.118914 6.034094 6.124785 7.267883 7.257180 6.606551 9.164266 5.631246 7.931857 4.584477 9.333764 6.442253 7.542548 3.410139 10.478327 8.606474 2.669874 1.105257 10.930335 9.145086 10.314923 6.001644 7.553781 6.945427 9.909545 9.523931 4.891525 8.885346 5.515299 4.737239 6.435847 3.569115 3.916838 8.284374 11.150946 7.800369 2.413912 3.120175 3.659959 1.787237 1.797071 0.000000 8.754639 7.374643 5.805594 9.923086 8.051196 7.440705 6.105279 6.999966 9.270179 4.731573 8.209610 5.567003 8.081520 3.448477 7.820241 6.571008 9.304057 2.178515 3.920132 9.389364 11.372927 1.095807 3.439605 2.179280 10.065354 9.120932 9.712067 4.728149 5.307454 9.245809 4.619697 7.624808 7.400533 8.635705 10.105731 9.162343 6.545499 2.505195 5.016670 10.039455 9.551225 8.341084 11.853423 11.691978 11.890451 0.000000 6.387202 5.754828 5.083094 6.833336 6.423236 6.295884 5.543020 5.582162 7.890226 4.732429 7.135220 5.755036 5.211585 3.446209 7.303335 6.674016 5.995476 3.916127 2.175421 6.353689 8.113678 3.438390 1.095867 2.179738 8.559061 8.271650 8.111893 5.593801 5.015974 7.857676 5.518824 4.564075 4.790942 8.143810 6.791472 5.479453 7.129510 5.013915 2.505779 7.255259 6.170520 5.558713 8.645711 8.137949 8.817012 4.346303 0.000000 8.372161 7.419028 6.232230 8.937105 8.085019 7.640739 6.559284 7.139112 9.502815 5.465443 8.384294 6.284972 7.344947 3.938116 8.174008 7.184569 8.271972 3.442895 3.443789 8.272549 10.290151 2.180613 2.182501 1.095659 10.221401 9.645705 9.853210 5.938677 5.919117 9.279793 5.646092 6.804494 6.723012 8.954803 9.128325 7.855573 7.306599 4.347558 4.349391 9.011432 8.158104 7.339246 10.881085 10.388369 10.868523 2.513096 2.512932 0.000000 C20H24N2O2 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 0 0 300.2261999999998 AuxInfo=1/0/N:9,20,21,24,22,23,15,16,18,19,11,12,17,13,10,14,6,7,8,5,4,3,2,1/E:(2,3)(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,23.1/rA:48OO1NNCC3C3C3CCC3C3CC3C3C3CC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s3s6;s2s3s5;s5;s3;s6;s7;s1;s10;s11;s12s15;s4s13;s14;s14;s4;s4;s18;s19;s22s23;s9;s9;s9;s10;s10;s11;s12;s13;s13;s15;s17;s17;s16;s18;s19;s20;s20;s20;s21;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3122822 0.1574660 0.1456499 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= 18528 NPrTT= 94104 LenC2= 16237 LenP2D= 50422. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 5.79D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 277 277 278 279 279 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1034.66837528244 -1034.59165799533 0.076717287105 -1034.92359184173 -0.331933846401 -1034.94270207391 -0.019110232175 -1035.08421996657 -0.141517892661 -1035.09375978655 -0.009539819986 -1035.09478216248 -0.001022375926 -1035.09494160944 -0.000159446956 -1035.09495169524 -0.000010085809 -1035.09507350975 -0.000121814502 -1035.09507306969 0.000000440060 -1035.09507415711 -0.000001087426 -1035.09507439074 -0.000000233631 -1035.09507451586 -0.000000125114 -1035.09507452322 -0.000000007360 -1035.09507452346 -0.000000000239 -1035.09507452348 -0.000000000027 -1035.09507452350 -0.000000000018 -1035.09507452 18 1.029874694905e+03 -6.537849803666e+03 2.408575798941e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=878307166. IVT= 271990 IEndB= 271990 NGot= 4160749568 MDV= 3294511043 LenX= 3294511043 LenY= 3294427658 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 4160748796 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=878049253. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.75D-14 1.00D-09 XBig12= 4.29D+02 8.77D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.75D-14 1.00D-09 XBig12= 1.25D+02 1.78D+00. 144 vectors produced by pass 2 Test12= 1.75D-14 1.00D-09 XBig12= 4.96D-01 5.63D-02. 144 vectors produced by pass 3 Test12= 1.75D-14 1.00D-09 XBig12= 2.80D-04 9.09D-04. 85 vectors produced by pass 4 Test12= 1.75D-14 1.00D-09 XBig12= 4.03D-08 1.63D-05. 8 vectors produced by pass 5 Test12= 1.75D-14 1.00D-09 XBig12= 3.93D-12 2.60D-07. 3 vectors produced by pass 6 Test12= 1.75D-14 1.00D-09 XBig12= 1.46D-15 2.57D-09. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 672 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 259.298 -9.953 201.706 -17.163 -2.127 221.217 448.029 -9.871 342.269 -51.043 -10.136 448.692 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4532.300S Thu May 4 17:49:41 2017 -18.76105 -18.74868 -14.05137 -13.98414 -10.00198 -9.97107 -9.95347 -9.94870 -9.93554 -9.92475 -9.91665 -9.91431 -9.91398 -9.91388 -9.91356 -9.91332 -9.91277 -9.91267 -9.91112 -9.91097 -9.90727 -9.90647 -9.90556 -9.88666 -0.96462 -0.92903 -0.88953 -0.83043 -0.78930 -0.77658 -0.73622 -0.70618 -0.68211 -0.68032 -0.67536 -0.65452 -0.64153 -0.63193 -0.59252 -0.57680 -0.56219 -0.55331 -0.53844 -0.52697 -0.51409 -0.50889 -0.47724 -0.46750 -0.45283 -0.44031 -0.42927 -0.42806 -0.41307 -0.41225 -0.40773 -0.40424 -0.39702 -0.39413 -0.38926 -0.38117 -0.37620 -0.37161 -0.36861 -0.35824 -0.35483 -0.34196 -0.34023 -0.33582 -0.33028 -0.32552 -0.32164 -0.31992 -0.31791 -0.31456 -0.31088 -0.31080 -0.30546 -0.30347 -0.26923 -0.26571 -0.23371 -0.23244 -0.22898 -0.22392 -0.19858 -0.19376 -0.15394 -0.06356 -0.04739 -0.04471 -0.04218 -0.01489 0.06701 0.07159 0.07658 0.07980 0.09142 0.09343 0.09552 0.10001 0.10695 0.11146 0.11525 0.11768 0.12078 0.12561 0.12692 0.13164 0.13468 0.13649 0.13929 0.14324 0.15004 0.15152 0.15897 0.16443 0.16730 0.17188 0.17333 0.17778 0.18073 0.18664 0.19259 0.19856 0.19971 0.20451 0.20911 0.21044 0.21443 0.22047 0.22754 0.23232 0.23832 0.24394 0.24812 0.25394 0.25692 0.26413 0.26875 0.27014 0.27448 0.28255 0.28906 0.29660 0.30294 0.30622 0.31444 0.31936 0.32711 0.32866 0.33255 0.33557 0.34185 0.34343 0.35280 0.35356 0.35972 0.36156 0.36749 0.36829 0.37091 0.38052 0.38281 0.38955 0.39279 0.39793 0.40056 0.40404 0.40662 0.41672 0.41951 0.42411 0.42708 0.43403 0.44116 0.44767 0.45021 0.46396 0.46937 0.47860 0.48538 0.49211 0.49858 0.50464 0.51363 0.51544 0.51899 0.54008 0.54422 0.57042 0.59115 0.59431 0.60272 0.61724 0.62582 0.63038 0.63974 0.65401 0.65691 0.66267 0.67865 0.69203 0.69976 0.70594 0.71517 0.72386 0.76935 0.77639 0.78667 0.82081 0.82783 0.84497 0.85237 0.87069 0.88896 0.89818 0.90734 0.91056 0.91646 0.92788 0.94075 0.94552 0.95548 0.96495 0.97985 0.98752 0.99791 1.00515 1.01022 1.01861 1.02558 1.03975 1.05131 1.07543 1.08823 1.09560 1.10849 1.11240 1.11987 1.12260 1.13160 1.14319 1.15062 1.16217 1.17293 1.18773 1.18972 1.22772 1.24359 1.25479 1.28122 1.29770 1.32273 1.32879 1.34979 1.36865 1.38048 1.41168 1.49129 1.49224 1.51956 1.58289 1.74779 1.80698 22.29877 22.32367 22.47482 22.51816 22.52387 22.53537 22.55134 22.56711 22.58952 22.59740 22.61009 22.63254 22.64988 22.65848 22.67227 22.67763 22.68918 22.71889 22.77403 22.79584 31.52567 31.54810 41.57277 41.57601 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 47 48 O O N N 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 H H H H -0.248778 -0.215460 -0.219044 -0.085991 0.092212 0.265683 0.263945 0.061943 -0.736232 -0.578972 -0.390122 -0.338999 -0.233066 0.516135 -0.257814 -0.223732 -0.363947 -0.452113 -0.348291 -0.618523 -0.614733 -0.218278 -0.229256 -0.242682 0.235383 0.221633 0.255810 0.233816 0.264915 0.261409 0.255083 0.197087 0.207229 0.229379 0.229367 0.173020 0.225582 0.232088 0.237949 0.223861 0.184733 0.225701 0.233680 0.184178 0.218297 0.227831 0.227644 0.230439 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 O O N N C C C C C C C C C C C C C C C C C C C C -0.248778 -0.215460 -0.219044 -0.085991 0.092212 0.265683 0.263945 0.061943 -0.023405 -0.080242 -0.128714 -0.083915 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.9244 23.6322 26.7718 35.5376 40.8989 52.2946 65.5884 86.7714 111.5906 136.6908 165.2415 184.6209 201.0263 210.2087 220.4114 228.0007 233.1618 244.1500 257.9596 281.1023 290.0386 315.4133 338.6515 354.7357 381.9849 397.0919 401.9619 425.3913 457.2210 471.5082 476.2412 504.6745 543.5550 563.0009 588.5733 615.3191 626.0389 658.1156 688.0713 703.0024 719.4798 745.9172 753.6613 756.7194 759.9827 794.6916 808.2918 829.0615 852.0704 860.6270 864.8849 916.9894 935.9177 940.3819 950.9782 975.6300 979.2422 987.4548 990.3277 996.7615 1014.8306 1022.2738 1026.0184 1036.0089 1037.9127 1050.5115 1070.4715 1083.8561 1087.1245 1092.0210 1096.6121 1107.0893 1133.0195 1142.2311 1169.7289 1172.9440 1177.7655 1180.0902 1187.4047 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