Gaussian 09 GINC-KIMIK2075 CBGUSER 000210262 EM64L-G09RevD.01 11-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 270.22339999999986 2 1 AuxInfo=1/0/N:6,7,8,22,21,5,20,19,14,15,9,10,11,4,18,12,17,16,13,3,2,1/E:(1,2,3)(9,10)(12,13)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,22.4/rA:47N4NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s1;s1;s1;s2s5;s2;s2;;s3s12;s10s12;s11s12;s3;s16;s13s17;s16;s17;s19;s20s21;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s11;s14;s15;s3;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14475.inp" -scrdir="/scratch/" chk=000210262.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000210262 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 14 15 16 16 17 17 18 19 19 20 20 21 21 22 4 6 7 8 9 10 11 13 16 42 5 23 24 9 25 26 27 28 29 30 31 32 33 34 35 36 37 14 38 15 39 13 14 15 18 40 41 17 19 18 20 43 21 44 22 45 22 46 47 1.5345 1.5165 1.5117 1.5117 1.49 1.3956 1.3926 1.4339 1.3797 1.0051 1.5337 1.1194 1.1195 1.5422 1.1119 1.1119 1.1076 1.1077 1.1105 1.1052 1.1113 1.1075 1.1052 1.1074 1.1113 1.1189 1.1192 1.3725 1.0999 1.375 1.1003 1.4063 1.4357 1.4332 1.4339 1.0985 1.0951 1.4542 1.4209 1.3979 1.4314 1.0778 1.373 1.0888 1.3668 1.0916 1.4402 1.0966 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 6 6 7 9 9 10 13 13 16 1 1 1 5 5 23 4 4 4 9 9 25 1 1 1 27 27 28 1 1 1 30 30 31 1 1 1 33 33 34 2 2 2 5 5 36 2 2 14 2 2 15 13 13 14 3 3 12 10 10 12 11 11 12 3 3 17 16 16 18 13 13 17 16 16 21 17 17 22 19 19 22 20 20 21 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 6 7 8 7 8 8 10 11 11 16 42 42 5 23 24 23 24 24 9 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 5 36 37 36 37 37 14 38 38 15 39 39 14 15 15 12 18 18 12 40 40 12 41 41 17 19 19 18 20 20 17 43 43 21 44 44 22 45 45 22 46 46 21 47 47 108.0698 110.7803 110.791 108.7921 108.7954 109.5543 120.1489 120.3619 119.4699 108.8265 124.7717 126.3898 114.4687 108.2073 108.1882 109.8782 109.8936 105.83 109.799 111.0336 111.0281 109.6514 109.6731 105.5725 112.2748 112.2744 111.784 107.4662 106.3256 106.3204 112.3677 111.6176 112.0339 106.3484 107.8153 106.2851 112.369 112.0317 111.6141 107.8245 106.3384 106.2902 111.3414 109.2786 109.1393 110.7834 110.8117 105.2953 120.6445 117.6649 121.6873 120.7776 117.7016 121.5181 120.9038 123.3486 115.7469 124.7446 107.0594 128.195 121.7364 119.2094 119.0498 121.6174 118.623 119.7573 108.1983 130.1148 121.6869 107.5239 118.6276 133.8483 108.3913 125.3906 126.2181 117.1942 120.903 121.9027 118.7481 119.0955 122.1564 122.0367 120.2578 117.7055 121.7064 120.6999 117.5937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D126 D127 D128 6 6 6 7 7 7 8 8 8 4 4 4 7 7 7 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 6 6 6 7 7 7 10 10 10 11 11 11 9 9 11 11 9 9 10 10 16 16 42 42 13 13 42 42 1 1 1 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 2 2 38 38 2 2 39 39 14 14 15 15 13 13 15 15 13 13 14 14 3 3 12 12 3 3 19 19 3 3 17 17 16 16 20 20 16 16 18 18 16 16 44 44 17 17 45 45 19 19 46 46 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 16 16 16 16 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 5 23 24 5 23 24 5 23 24 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 5 36 37 5 36 37 14 38 14 38 15 39 15 39 12 18 12 18 17 19 17 19 9 25 26 9 25 26 9 25 26 2 36 37 2 36 37 2 36 37 12 40 12 40 12 41 12 41 3 18 3 18 10 40 10 40 11 41 11 41 17 43 17 43 18 20 18 20 21 44 21 44 13 43 13 43 22 45 22 45 22 46 22 46 21 47 21 47 20 47 20 47 179.8778 56.9934 -57.2324 -61.029 176.0866 61.8609 60.7742 -62.1102 -176.3359 -60.6527 60.5645 179.9525 179.001 -59.7818 59.6062 59.7085 -179.0743 -59.6863 64.8809 -175.7469 -56.6832 -176.4623 -57.0901 61.9735 -57.6448 61.7274 -179.2089 -65.0686 56.507 175.5733 176.2662 -62.1582 56.9081 57.4507 179.0263 -61.9074 88.8595 -148.4397 -33.7814 -92.7461 29.9547 144.613 178.2398 -1.1044 -0.1689 -179.5131 -178.168 1.2462 0.2373 179.6515 -179.4652 0.2052 -0.6585 179.0119 -0.2538 179.797 -179.0362 1.0147 179.5562 -59.0192 58.108 -58.4671 62.9574 -179.9153 57.5929 179.0175 -63.8553 -179.5827 58.5855 -57.9088 58.1675 -63.6643 179.8414 -57.3255 -179.1573 64.3484 -0.4677 -179.6867 178.8497 -0.3693 0.3309 179.7823 -179.0607 0.3907 178.7651 -0.8339 -0.9334 179.4676 -178.7423 0.4778 0.9781 -179.8017 178.8041 -0.6411 -0.9087 179.646 -0.0731 179.943 179.5823 -0.4017 0.2075 -179.9365 -179.8382 0.0178 179.9565 -0.1559 0.0133 179.9008 -0.0784 179.9055 -179.9031 0.0807 -0.0221 -179.9573 179.7875 -0.1476 -0.0402 179.9282 -179.9265 0.0418 -0.0037 -179.9343 179.9294 -0.0012 0.0369 179.9696 -179.9322 0.0005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 274 282 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 47 47 47 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= 16653 NPrTT= 83973 LenC2= 12675 LenP2D= 39272. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 6.29D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 274 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00141 0.00230 0.00231 0.00239 0.00284 0.00292 0.00411 0.00863 0.01264 0.01600 0.01641 0.01656 0.01729 0.01738 0.01759 0.01784 0.01860 0.01905 0.01935 0.01937 0.01943 0.02040 0.02063 0.02087 0.02109 0.02162 0.02193 0.02200 0.02271 0.02372 0.03567 0.03854 0.04044 0.04521 0.04762 0.04922 0.05175 0.05213 0.05571 0.05730 0.05759 0.05788 0.05813 0.05838 0.05852 0.07881 0.09153 0.09451 0.11744 0.12535 0.12792 0.13113 0.14593 0.14836 0.15010 0.15992 0.15996 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16007 0.16039 0.16050 0.16138 0.16294 0.16511 0.21746 0.21996 0.22015 0.22029 0.22505 0.22933 0.23873 0.24001 0.24283 0.24506 0.24700 0.24895 0.25295 0.25920 0.28006 0.29258 0.29589 0.30783 0.31201 0.31626 0.31655 0.31662 0.31946 0.32056 0.32455 0.32468 0.32499 0.32646 0.32712 0.32850 0.32864 0.32879 0.33108 0.33209 0.33514 0.33675 0.33749 0.33916 0.33983 0.34080 0.34230 0.34265 0.34433 0.34708 0.35058 0.36612 0.37874 0.38440 0.38781 0.39274 0.39381 0.40609 0.42320 0.43727 0.44928 0.45233 0.45540 0.46816 0.47791 0.48187 0.49250 0.50618 0.55778 RFO step: Lambda=-4.61640987D-08. 1 2 3 0.00173642 0.00000163 0.00000000 0.00000095 0.00000006 0.00000006 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 A85 A86 A87 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 D126 D127 D128 2.92922 2.90357 2.89218 2.89187 2.81182 2.63348 2.62368 2.67150 2.63346 1.92351 2.91486 2.08851 2.08828 2.94358 2.08798 2.08821 2.07989 2.07983 2.07934 2.07710 2.07984 2.08038 2.07701 2.08018 2.07968 2.08690 2.08763 2.61466 2.06437 2.61922 2.06466 2.70096 2.72669 2.72854 2.69855 2.06322 2.06470 2.74377 2.66710 2.68366 2.70378 2.05847 2.65901 2.06754 2.64122 2.06769 2.71602 2.06911 2.06708 1.87692 1.94098 1.93955 1.89625 1.89665 1.91219 2.10125 2.10784 2.07409 1.91329 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-0.00009 -0.00007 0.00007 0.00006 0.00009 0.00019 0.00025 0.00021 0.00017 0.00022 0.00018 0.00014 0.00019 0.00015 -0.00001 0.00017 -0.00013 0.00005 -0.00002 0.00035 -0.00019 0.00018 -0.00148 -0.00165 -0.00140 -0.00157 0.00016 -0.00002 0.00009 -0.00009 -0.00015 -0.00054 -0.00008 -0.00047 0.00049 -0.00023 0.00064 -0.00008 0.00024 0.00013 0.00026 0.00015 -0.00007 0.00000 -0.00009 -0.00002 -0.00045 0.00027 -0.00032 0.00040 -0.00012 -0.00003 -0.00026 -0.00017 0.00001 0.00003 -0.00006 -0.00004 0.00004 0.00007 -0.00005 -0.00002 0.00001 -0.00002 -0.00001 -0.00003 2.92937 2.90359 2.89224 2.89193 2.81185 2.63349 2.62369 2.67156 2.63338 1.92352 2.91485 2.08850 2.08828 2.94358 2.08797 2.08821 2.07989 2.07983 2.07934 2.07711 2.07984 2.08037 2.07701 2.08018 2.07968 2.08689 2.08765 2.61465 2.06438 2.61922 2.06467 2.70093 2.72670 2.72853 2.69858 2.06322 2.06470 2.74377 2.66715 2.68365 2.70380 2.05847 2.65896 2.06754 2.64118 2.06769 2.71608 2.06911 2.06708 1.87690 1.94092 1.93955 1.89628 1.89667 1.91221 2.10122 2.10790 2.07406 1.91329 2.20595 2.16349 2.02452 1.84336 1.84399 1.92973 1.93072 1.88408 1.90460 1.94188 1.94128 1.89631 1.89621 1.88248 1.90598 1.90614 1.90204 1.92022 1.91446 1.91484 1.91725 1.89641 1.90649 1.90607 1.92560 1.91177 1.91672 1.90546 1.89675 1.92534 1.90688 1.91243 1.96139 1.88476 1.88604 1.92809 1.92814 1.87246 2.11989 2.03461 2.12842 2.12131 2.03493 2.12681 2.11922 2.15067 2.01325 2.16383 1.87574 2.24362 2.11975 2.05863 2.10466 2.11811 2.04252 2.12253 1.87732 2.27381 2.13205 1.87008 2.08640 2.32670 1.88834 2.20033 2.19451 2.03800 2.13491 2.11027 2.06349 2.10732 2.11238 2.13195 2.07900 2.07223 2.11446 2.09568 2.07304 3.13689 0.99315 -1.00080 -1.07217 3.06727 1.07332 1.06308 -1.08065 -3.07461 -1.05687 1.04367 3.13527 3.12377 -1.05889 1.03272 1.04426 -3.13839 -1.04679 1.15719 -3.04185 -0.95712 -3.06353 -0.97939 1.10534 -0.99380 1.09034 -3.10811 -1.16358 0.94943 3.03457 3.05771 -1.11247 0.97267 0.98822 3.10123 -1.09682 1.50990 -2.64228 -0.62205 -1.63018 0.50083 2.52106 -3.14019 0.02557 -0.00008 -3.11751 3.14058 -0.01867 0.00048 3.12441 -3.14092 0.00325 -0.03077 3.11341 -0.00489 3.13453 -3.11597 0.02345 3.13561 -1.05533 1.04386 -1.04989 1.04236 3.14155 1.03630 3.12855 -1.05544 3.13667 1.03045 -1.03861 1.01653 -1.08969 3.12443 -1.02716 -3.13339 1.08073 -0.00113 -3.12454 3.11499 -0.00842 0.00033 3.13437 -3.12267 0.01137 3.10483 -0.03991 -0.02529 3.11316 -3.12914 -0.00621 0.00183 3.12477 3.12932 -0.00437 -0.00144 -3.13513 -0.00026 3.13677 -3.13912 -0.00209 0.00463 -3.13866 -3.13500 0.00489 3.14065 -0.00141 -0.00339 3.13773 -0.00266 -3.13971 3.14097 0.00392 -0.00316 3.14057 3.13619 -0.00326 0.00037 3.14137 -3.14075 0.00025 0.00027 -3.14002 3.13971 -0.00057 0.00119 3.14149 -3.13981 0.00049 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000010 0.008004 0.001736 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.553852e-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 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 14 15 16 16 17 17 18 19 19 20 20 21 21 22 4 6 7 8 9 10 11 13 16 42 5 23 24 9 25 26 27 28 29 30 31 32 33 34 35 36 37 14 38 15 39 13 14 15 18 40 41 17 19 18 20 43 21 44 22 45 22 46 47 1.5501 1.5365 1.5305 1.5303 1.4879 1.3936 1.3884 1.4137 1.3936 1.0179 1.5425 1.1052 1.1051 1.5577 1.1049 1.105 1.1006 1.1006 1.1003 1.0992 1.1006 1.1009 1.0991 1.1008 1.1005 1.1043 1.1047 1.3836 1.0924 1.386 1.0926 1.4293 1.4429 1.4439 1.428 1.0918 1.0926 1.4519 1.4114 1.4201 1.4308 1.0893 1.4071 1.0941 1.3977 1.0942 1.4373 1.0949 1.0939 -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 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 4 4 4 6 6 7 9 9 10 13 13 16 1 1 1 5 5 23 4 4 4 9 9 25 1 1 1 27 27 28 1 1 1 30 30 31 1 1 1 33 33 34 2 2 2 5 5 36 2 2 14 2 2 15 13 13 14 3 3 12 10 10 12 11 11 12 3 3 17 16 16 18 13 13 17 16 16 21 17 17 22 19 19 22 20 20 21 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 6 7 8 7 8 8 10 11 11 16 42 42 5 23 24 23 24 24 9 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 5 36 37 36 37 37 14 38 38 15 39 39 14 15 15 12 18 18 12 40 40 12 41 41 17 19 19 18 20 20 17 43 43 21 44 44 22 45 45 22 46 46 21 47 47 107.5393 111.2099 111.1277 108.6471 108.6699 109.5606 120.3929 120.7703 118.8367 109.6235 126.3967 123.9559 115.9981 105.6189 105.6585 110.5612 110.6218 107.9446 109.1292 111.2585 111.2292 108.6507 108.6424 107.8579 109.2046 109.2149 108.9805 110.0196 109.6892 109.7111 109.8534 108.6572 109.2365 109.2068 110.328 109.5326 109.822 109.1772 108.6781 110.3124 109.2543 109.5715 112.3787 107.9915 108.0627 110.4711 110.4727 107.283 121.4601 116.5744 121.9506 121.5407 116.5931 121.8581 121.4254 123.2208 115.3509 123.982 107.473 128.5448 121.4523 117.9514 120.5882 121.3592 117.0302 121.609 107.5609 130.2808 122.1582 107.1481 119.5408 133.311 108.1938 126.0737 125.7321 116.7694 122.3261 120.9045 118.2306 120.7421 121.0271 122.1517 119.1131 118.7351 121.1487 120.0697 118.7816 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D125 D126 D127 6 6 6 7 7 7 8 8 8 4 4 4 7 7 7 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 6 6 6 7 7 7 10 10 10 11 11 11 9 9 11 11 9 9 10 10 16 16 42 42 13 13 42 42 1 1 1 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 2 2 38 38 2 2 39 39 14 14 15 15 13 13 15 15 13 13 14 14 3 3 12 12 3 3 19 19 3 3 17 17 16 16 20 20 16 16 18 18 16 16 44 44 17 17 45 45 19 19 46 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 16 16 16 16 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 5 23 24 5 23 24 5 23 24 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 5 36 37 5 36 37 14 38 14 38 15 39 15 39 12 18 12 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179.3057 -0.2195 -0.0779 -179.6031 -0.0432 179.7369 -179.895 -0.1148 0.2516 -179.8397 -179.6369 0.2718 179.9505 -0.081 -0.1888 179.7797 -0.1266 -179.9077 179.9826 0.2015 -0.1746 179.943 179.7055 -0.1769 0.0205 179.9855 -179.9485 0.0165 0.0129 -179.9136 179.8949 -0.0316 0.0678 179.9952 -179.8973 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 270.22339999999986 AuxInfo=1/0/N:6,7,8,22,21,5,20,19,14,15,9,10,11,4,18,12,17,16,13,3,2,1/E:(1,2,3)(9,10)(12,13)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,22.4/rA:47N4NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s1;s1;s1;s2s5;s2;s2;;s3s12;s10s12;s11s12;s3;s16;s13s17;s16;s17;s19;s20s21;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s11;s14;s15;s3;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.081331 0.000000 9.884090 5.211300 0.000000 1.534451 3.846284 8.894762 0.000000 2.579947 2.504179 7.416244 1.533659 0.000000 1.516465 6.304398 11.260745 2.469357 3.875797 0.000000 1.511738 5.399607 10.011127 2.507165 3.059015 2.462114 0.000000 1.511718 5.407085 9.743280 2.507310 3.056707 2.462148 2.469907 0.000000 3.918353 1.490030 6.673105 2.516464 1.542152 4.980281 4.455079 4.459965 0.000000 5.792144 1.395629 4.967830 4.655554 3.320445 7.040930 5.771955 6.274809 2.501371 0.000000 5.841709 1.392630 4.385675 4.686720 3.356122 7.082137 6.322565 5.843473 2.501465 2.408228 0.000000 7.649519 2.839116 2.516411 6.590558 5.120397 8.996066 7.730480 7.742597 4.328703 2.453140 2.451751 0.000000 8.987736 4.245131 1.433876 7.977354 6.490037 10.362713 8.996884 9.018831 5.734442 3.732150 3.751019 1.406346 0.000000 7.018940 2.405006 3.817722 5.953615 4.538000 8.330489 6.927445 7.358412 3.765839 1.372457 2.780491 1.435718 2.472474 0.000000 7.063373 2.406220 3.011542 5.981287 4.567564 8.368700 7.399472 6.994088 3.768798 2.783055 1.375037 1.433207 2.499591 2.429623 0.000000 11.115738 6.446241 1.379737 10.152850 8.656883 12.513823 11.141128 10.995376 7.927725 6.020066 5.723499 3.639325 2.288347 4.744617 4.356466 0.000000 11.119913 6.473550 2.296024 10.167496 8.670956 12.521096 10.976681 11.154926 7.954723 5.748958 6.047292 3.666884 2.296757 4.383919 4.769724 1.454233 0.000000 9.870114 5.240795 2.306164 8.898647 7.419835 11.251692 9.698107 10.006819 6.700142 4.404415 5.005936 2.554937 1.433898 3.032231 3.859169 2.300696 1.397921 0.000000 12.360418 7.745686 2.539516 11.418786 9.928808 13.761142 12.428493 12.145144 9.211350 7.406439 6.904719 4.990140 3.684945 6.153148 5.531012 1.420936 2.510913 3.651717 0.000000 12.406776 7.825934 3.633198 11.483624 9.990730 13.814318 12.172938 12.467926 9.294632 7.000510 7.464633 5.057843 3.715237 5.628573 6.199075 2.481625 1.431429 2.602998 2.886824 0.000000 13.449779 8.825500 3.716188 12.523898 11.019128 14.866991 13.416204 13.284448 10.309070 8.331857 8.096629 6.004188 4.620052 7.010842 6.724716 2.384794 2.812314 4.180407 1.372965 2.451794 0.000000 13.471040 8.861098 4.146039 12.553494 11.047147 14.891513 13.298775 13.432770 10.346520 8.155318 8.341233 6.033145 4.633294 6.788002 7.009969 2.786639 2.408121 3.770280 2.461085 1.366785 1.440181 0.000000 2.163570 4.137903 9.107944 1.119416 2.184651 2.661404 3.462150 2.753635 2.748293 5.167822 4.754775 6.913012 8.308320 6.440510 6.114090 10.419892 10.562608 9.342413 11.631409 11.923047 12.799765 12.932997 0.000000 2.163352 4.128901 9.313103 1.119462 2.184885 2.663136 2.751073 3.462245 2.741350 4.722859 5.177117 6.900775 8.288561 6.082692 6.447697 10.528641 10.424042 9.101338 11.843254 11.697846 12.896066 12.829743 1.786046 0.000000 2.851589 2.744631 7.120693 2.193732 1.111879 4.227901 3.448020 2.733690 2.183528 3.725250 3.149715 5.043683 6.356748 4.740247 4.301939 8.392624 8.553520 7.397062 9.587951 9.902296 10.729966 10.871592 2.558012 3.118120 0.000000 2.844603 2.738388 7.382401 2.193672 1.111891 4.225012 2.729057 3.432185 2.183817 3.090750 3.757846 5.031305 6.334681 4.250564 4.764976 8.529076 8.386130 7.095963 9.844452 9.634843 10.846216 10.752039 3.117951 2.564170 1.770977 0.000000 2.190876 6.491682 11.423737 2.744453 4.190328 1.107650 3.450304 2.737088 5.114075 7.392530 7.129900 9.232337 10.614696 8.684371 8.462954 12.723882 12.836597 11.599965 13.929397 14.173251 15.090571 15.203368 2.457232 3.040225 4.437304 4.780085 0.000000 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8.6938 -12.4898 11.5803 186.7555 -96.3744 -90.3811 8.6938 -12.4898 11.5803 1011.4507 -9.1839 0.5716 36.1781 168.1011 -118.1281 13.2177 1.1246 -2.5846 -52.4635 -2719.6706 -677.8799 -729.3417 455.0098 -480.8048 -30.3442 -38.9962 40.4060 -22.1320 -2564.2569 -2513.5288 -218.8627 104.5223 -16.8205 -4.5567 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.22339999999986 AuxInfo=1/0/N:6,7,8,22,21,5,20,19,14,15,9,10,11,4,18,12,17,16,13,3,2,1/E:(1,2,3)(9,10)(12,13)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,22.4/rA:47N4NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s1;s1;s1;s2s5;s2;s2;;s3s12;s10s12;s11s12;s3;s16;s13s17;s16;s17;s19;s20s21;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s11;s14;s15;s3;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.146748 0.000000 9.957334 5.226348 0.000000 1.550076 3.865487 8.918054 0.000000 2.622611 2.530850 7.436983 1.542479 0.000000 1.536502 6.351169 11.324592 2.489793 3.919547 0.000000 1.530475 5.513903 10.139411 2.541979 3.129822 2.491380 0.000000 1.530313 5.507204 9.845563 2.540597 3.122452 2.491604 2.500502 0.000000 3.958971 1.487949 6.687372 2.525928 1.557676 5.004466 4.531650 4.531188 0.000000 5.849555 1.393580 4.974542 4.670524 3.327922 7.090277 5.877041 6.358428 2.500843 0.000000 5.917000 1.388390 4.395761 4.709907 3.389483 7.135356 6.448883 5.960627 2.501078 2.395014 0.000000 7.730146 2.864133 2.510008 6.624086 5.149724 9.067729 7.861997 7.852260 4.352074 2.465720 2.467549 0.000000 9.086184 4.293263 1.413698 8.030389 6.536719 10.455658 9.146130 9.141787 5.781165 3.772019 3.788500 1.429288 0.000000 7.087999 2.422626 3.821836 5.979159 4.555205 8.394040 7.043457 7.454090 3.781276 1.383617 2.785571 1.442900 2.505067 0.000000 7.146981 2.421153 3.010849 6.012739 4.603269 8.435130 7.537896 7.113545 3.783393 2.785854 1.386031 1.443882 2.527637 2.439425 0.000000 11.208852 6.491668 1.393568 10.200101 8.699038 12.601659 11.290556 11.108294 7.971530 6.065205 5.755618 3.663961 2.294304 4.786604 4.377249 0.000000 11.225814 6.540161 2.295896 10.233471 8.726061 12.628399 11.133852 11.273676 8.021077 5.818611 6.094442 3.703384 2.307030 4.444885 4.804149 1.451939 0.000000 9.961647 5.293055 2.291302 8.951050 7.460151 11.344934 9.837232 10.114051 6.752132 4.456845 5.040463 2.574051 1.428013 3.073887 3.882888 2.311017 1.420132 0.000000 12.432020 7.769312 2.545045 11.442815 9.950149 13.825499 12.561381 12.235377 9.232315 7.434520 6.913517 4.998390 3.678712 6.181586 5.528877 1.411370 2.506298 3.658691 0.000000 12.504538 7.890741 3.642482 11.545038 10.038821 13.917450 12.319129 12.574475 9.359881 7.069064 7.509973 5.090690 3.722505 5.685462 6.232292 2.490734 1.430779 2.617536 2.909024 0.000000 13.553411 8.887737 3.749570 12.584062 11.073161 14.968072 13.577520 13.401554 10.369640 8.398112 8.142605 6.045272 4.640968 7.072938 6.759164 2.400163 2.818065 4.208173 1.407088 2.469284 0.000000 13.589707 8.944582 4.178936 12.633664 11.116336 15.013424 13.470737 13.559010 10.429888 8.245039 8.403741 6.088167 4.663929 6.868923 7.059561 2.807960 2.427443 3.811805 2.489588 1.397673 1.437258 0.000000 2.132289 4.158710 9.130677 1.105191 2.190461 2.629482 3.458890 2.738193 2.771186 5.186814 4.777119 6.948589 8.363114 6.470627 6.143196 10.465085 10.629313 9.398207 11.649937 11.986715 12.856524 13.012111 0.000000 2.132739 4.158154 9.350392 1.105072 2.191142 2.634370 2.736335 3.458406 2.765608 4.756418 5.204233 6.949071 8.359020 6.125557 6.487935 10.596110 10.515804 9.178164 11.887937 11.787984 12.980268 12.938733 1.787512 0.000000 2.909403 2.758723 7.129523 2.199079 1.104911 4.287506 3.538812 2.825384 2.178987 3.716253 3.180471 5.058899 6.386823 4.742306 4.329379 8.415886 8.584045 7.414387 9.590331 9.923872 10.761754 10.913780 2.547847 3.114401 0.000000 2.904153 2.763509 7.410983 2.198802 1.105034 4.287534 2.828194 3.520098 2.178969 3.092465 3.795857 5.062670 6.383972 4.263267 4.809170 8.580173 8.445038 7.135697 9.879755 9.684630 10.910831 10.827758 3.113838 2.553063 1.786270 0.000000 2.164437 6.460264 11.399789 2.711399 4.168359 1.100629 3.449527 2.715027 5.071497 7.367830 7.099436 9.221462 10.623762 8.671502 8.442695 12.722446 12.858917 11.612213 13.900518 14.193066 15.100276 15.237450 2.376428 2.986108 4.422267 4.776115 0.000000 2.164547 6.456668 11.578271 2.704737 4.166580 1.100599 2.722206 3.449764 5.062842 7.066501 7.393612 9.221107 10.620536 8.413777 8.697611 12.832121 12.765357 11.433822 14.103304 14.025509 15.208057 15.175823 2.968947 2.374298 4.774403 4.428085 1.803357 0.000000 2.161333 7.258473 12.107003 3.452487 4.758965 1.100341 2.705594 2.713019 5.976729 7.952879 8.013629 9.888520 11.247489 9.218627 9.274318 13.364144 13.380901 12.110398 14.575367 14.648730 15.703890 15.740784 3.642730 3.643150 5.009443 5.005004 1.799499 1.799716 0.000000 2.166361 5.013637 9.317036 2.833641 2.838349 3.453344 1.099156 2.712937 4.291151 5.268502 5.902951 7.105598 8.325712 6.316836 6.866374 10.422650 10.244212 8.975515 11.684254 11.403406 12.667276 12.543540 3.819710 3.188712 3.106986 2.275099 4.296341 3.747547 3.695119 0.000000 2.152073 6.565898 11.055720 3.484894 4.156160 2.673911 1.100607 2.740739 5.599748 6.926962 7.439794 8.839924 10.090419 8.049887 8.505254 12.188469 12.034815 10.762807 13.436143 13.196222 14.441075 14.334547 4.263994 3.698336 4.419638 3.867839 3.683977 3.012742 2.418340 1.793163 0.000000 2.159755 5.593714 10.379188 2.731558 3.399186 2.743437 1.100888 3.455778 4.558523 5.804193 6.694028 7.994881 9.290421 7.022475 7.789325 11.503950 11.245003 9.895390 12.823723 12.397223 13.798412 13.607844 3.708349 2.465759 4.084506 2.996581 3.747273 2.511703 3.088587 1.805775 1.798194 0.000000 2.165782 5.010174 9.005122 2.834807 2.833431 3.452983 2.709636 1.099108 4.294546 5.795097 5.378912 7.098293 8.324092 6.767180 6.409653 10.231291 10.396129 9.275707 11.342075 11.676625 12.484471 12.639217 3.196859 3.818414 2.281632 3.082983 3.743158 4.296196 3.698498 2.456707 3.063602 3.714780 0.000000 2.158774 5.575073 9.874168 2.725158 3.381133 2.746531 3.455123 1.100786 4.551019 6.610915 5.858507 7.970881 9.275525 7.708450 7.063643 11.187749 11.474136 10.355847 12.263381 12.822268 13.492483 13.750048 2.463118 3.705847 2.974529 4.058493 2.507512 3.745407 3.104442 3.715062 3.749159 4.290464 1.805481 0.000000 2.152137 6.562009 10.787653 3.483650 4.152220 2.671160 2.744327 1.100519 5.600195 7.345618 7.018913 8.834065 10.089641 8.417422 8.130646 12.021769 12.169011 11.022049 13.132636 13.440762 14.277968 14.422072 3.696658 4.264181 3.869354 4.406172 2.996616 3.685944 2.423734 3.073455 2.523601 3.750534 1.793581 1.798470 0.000000 4.235654 2.109183 6.951649 2.764358 2.202079 5.089974 5.115175 4.664161 1.104341 3.344438 2.603456 4.811682 6.216552 4.496915 3.968533 8.291344 8.502704 7.315996 9.472371 9.882124 10.682902 10.868579 2.549639 3.102806 2.538054 3.100010 4.915542 5.219138 6.105590 5.008849 6.130252 5.211092 4.559927 4.418975 5.755910 0.000000 4.235334 2.110390 7.232212 2.768576 2.202388 5.095100 4.655847 5.114923 1.104726 2.631180 3.319992 4.808991 6.206782 3.984080 4.479293 8.450483 8.355843 7.027561 9.757285 9.635700 10.825436 10.775397 3.118524 2.547977 3.100296 2.534688 5.240533 4.911689 6.106439 4.542019 5.748703 4.416784 5.007445 5.209999 6.129981 1.779014 0.000000 5.603618 2.120739 5.951790 4.471260 3.326841 6.761176 5.453895 6.343469 2.652992 1.092417 3.364804 3.467629 4.671547 2.169675 3.876961 6.955829 6.547051 5.139955 8.349200 7.699699 9.229538 8.950344 5.132246 4.333350 3.980936 2.884359 7.151464 6.593769 7.612069 4.920966 6.508272 5.200808 5.879093 6.706193 7.278373 3.636715 2.388383 0.000000 5.726556 2.116468 5.082336 4.544229 3.434530 6.844540 6.494315 5.617913 2.655966 3.366062 1.092571 3.469243 4.693914 3.876985 2.171032 6.473014 6.974844 6.016279 7.515360 8.403256 8.814192 9.205766 4.375149 5.164479 3.051064 4.107101 6.655331 7.200287 7.723252 6.058710 7.439341 6.832543 5.130151 5.327825 6.682355 2.337105 3.601188 4.230710 0.000000 7.744859 3.393276 4.169666 6.698707 5.322572 9.041420 7.517800 8.204291 4.627368 2.126638 3.876380 2.208463 2.757930 1.091809 3.447539 4.862303 4.196641 2.777819 6.271843 5.257631 6.972001 6.549345 7.289530 6.732214 5.602325 4.858544 9.409909 8.980590 9.834801 6.764242 8.499096 7.399975 7.510223 8.553518 9.120128 5.426922 4.652096 2.473763 4.966950 0.000000 7.826556 3.384761 2.744533 6.738553 5.383499 9.094433 8.322107 7.624400 4.620312 3.876795 2.119264 2.220862 2.812125 3.454329 1.092593 4.129912 4.875030 4.239902 5.077438 6.292106 6.406435 6.922909 6.745898 7.305021 4.949892 5.690959 9.011787 9.440168 9.912516 7.654256 9.248228 8.658881 6.906788 7.467817 8.622519 4.615251 5.394012 4.966785 2.459688 4.392900 0.000000 9.837665 5.215979 1.017878 8.795010 7.359275 11.171632 10.160497 9.622209 6.606776 5.235585 4.168316 2.840361 2.177684 4.268144 2.824659 2.136049 3.275167 3.277652 2.884065 4.562479 4.243886 4.923032 8.894954 9.305954 6.951940 7.472764 11.157289 11.490416 11.958182 9.379199 11.066215 10.468436 8.806926 9.548208 10.572666 6.723675 7.252520 6.282232 4.661101 4.815767 2.206711 0.000000 9.820301 5.335261 3.344765 8.836246 7.384382 11.183940 9.559646 10.105401 6.717265 4.270511 5.365058 2.969552 2.248921 2.936376 4.398686 3.366364 2.238336 1.089294 4.664597 3.041778 5.041658 4.392137 9.383242 8.957566 7.471492 6.931714 11.536012 11.190007 11.936239 8.705296 10.481235 9.522544 9.293933 10.437767 10.989051 7.403119 6.853355 4.745064 6.413416 2.272172 4.959130 4.300790 0.000000 12.601335 8.022728 2.900725 11.616151 10.156391 13.970275 12.843858 12.306291 9.440662 7.871087 7.017472 5.406027 4.235536 6.712233 5.663914 2.200104 3.508149 4.509597 1.094094 4.002958 2.181358 3.481483 11.731160 12.128862 9.712048 10.190486 13.968684 14.308055 14.718916 11.992691 13.706697 13.168592 11.428283 12.248548 13.203114 9.567505 10.044324 8.851309 7.474803 6.952820 5.018587 2.849611 5.565106 0.000000 12.709466 8.211148 4.496993 11.774930 10.291225 14.112174 12.408884 12.875078 9.641352 7.239928 8.004571 5.539463 4.288051 5.876830 6.810237 3.489721 2.201105 2.965704 4.003195 1.094177 3.466460 2.174224 12.294473 11.939242 10.266165 9.839686 14.457985 14.155959 14.828933 11.492491 13.275201 12.414998 11.988245 13.197335 13.719591 10.251671 9.819251 7.733590 8.965103 5.260022 7.014757 5.469974 2.992204 5.097096 0.000000 14.519854 9.880651 4.681025 13.560747 12.054417 15.934519 14.575583 14.310195 11.354715 9.446934 9.068485 7.062017 5.678108 8.136477 7.682780 3.398076 3.912604 5.301871 2.162852 3.444901 1.094926 2.185798 13.797673 13.987314 11.698691 11.923196 16.037716 16.204082 16.663168 13.661144 15.425798 14.826851 13.385257 14.368909 15.176752 11.621514 11.839586 10.298763 9.677516 8.061810 7.235253 5.034512 6.132144 2.501807 4.351299 0.000000 14.577112 9.967819 5.272408 13.639050 12.121697 16.006878 14.401460 14.563523 11.448605 9.209011 9.471004 7.124285 5.709339 7.826442 8.136171 3.901070 3.427763 4.752844 3.461418 2.163808 2.185432 1.093851 14.046768 13.919112 11.938847 11.789848 16.259587 16.150243 16.721962 13.460436 15.251234 14.517062 13.633163 14.784540 15.409617 11.914804 11.758924 9.861224 10.288574 7.421001 8.016120 6.010039 5.193545 4.360112 2.509753 2.490316 0.000000 1.0559463 0.0725938 0.0716610 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= 246 247 248 248 248 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 16653 NPrTT= 83973 LenC2= 12600 LenP2D= 39072. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 6.88D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 246 247 247 248 248 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -901.167825440060 -901.145577866710 0.022247573350 -900.977329549115 0.168248317595 -901.245807819516 -0.268478270401 -901.458690263701 -0.212882444185 -901.510475713523 -0.051785449822 -901.520494978624 -0.010019265101 -901.524053052925 -0.003558074301 -901.524817104614 -0.000764051690 -901.524844224098 -0.000027119484 -901.524885901118 -0.000041677020 -901.524886537145 -0.000000636027 -901.524887125825 -0.000000588679 -901.524881772354 0.000005353471 -901.524891663354 -0.000009891000 -901.524892091987 -0.000000428633 -901.524892109840 -0.000000017853 -901.524892110490 -0.000000000650 -901.524892110535 -0.000000000045 -901.524892110548 -0.000000000012 -901.524892111 20 8.971365144945e+02 -5.303553746222e+03 1.880889927636e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240584 IEndB= 240584 NGot= 402653184 MDV= 402502411 LenX= 402502411 LenY= 402429070 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. 9.67500100e+00 8.74567099e-01 -1.22081774e-02 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 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004134616 -0.001157572 0.001163959 0.005361147 -0.003315306 0.005187880 0.012383267 -0.015550951 -0.016497281 -0.002998478 -0.013464806 0.011725309 -0.001873339 0.008790540 -0.007427491 0.026500709 -0.004872325 0.003974523 -0.000419591 -0.001390162 -0.026413974 -0.000228621 0.026077724 0.004655478 0.001522193 -0.008291234 0.006971865 0.008354141 -0.001706252 -0.000545884 0.008933089 -0.000241069 0.001829004 0.007744771 -0.000886249 0.000220435 -0.022224248 0.004954793 0.000191999 -0.009858404 -0.004643024 -0.008896731 -0.008674621 0.006481102 0.005212709 -0.009756936 0.002351717 -0.000193018 -0.012699633 0.007468095 0.006209060 0.012199045 0.002823154 0.007005525 0.026558952 0.002885959 0.011123735 0.020794781 -0.012144036 -0.009963598 -0.023152799 -0.004004898 -0.011474791 -0.023747168 0.009090179 0.005190570 0.001379669 0.003068373 -0.009086612 0.001372339 0.009468637 -0.001810846 0.000057486 -0.004720043 0.002013740 -0.000038404 -0.002864584 0.004410402 -0.007455412 0.001169227 -0.002298712 -0.007467696 0.002530874 -0.000713530 -0.008599279 0.000594181 -0.000471624 0.001932937 0.000441377 0.006093555 -0.001149992 -0.000556789 0.008959237 0.000174147 0.001397908 0.007285781 0.001777196 -0.006154343 -0.001249522 -0.000001060 -0.007078311 -0.002349996 -0.001234142 -0.008995359 -0.000577139 -0.004086269 0.001390756 -0.007764262 -0.003889911 0.007943521 -0.000263946 -0.000996134 0.003346475 0.004470791 -0.000808978 -0.003876765 -0.004367815 0.004749184 0.000878980 0.002912314 0.003891929 -0.000475526 0.000664142 0.000322990 0.007275921 0.009650051 0.001754709 -0.005117724 -0.005988780 -0.000951870 0.002528810 0.002955378 -0.002043123 -0.000959616 -0.001758398 0.001614387 0.000090647 0.000542413 0.000842424 -0.000582004 -0.000505902 0.026558952 0.008124569 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -901.534325980954 -901.534380785375 -0.000054804421 -901.534380756312 0.000000029063 -901.534380876714 -0.000000120402 -901.534380971617 -0.000000094903 -901.534380984377 -0.000000012759 -901.534380984968 -0.000000000591 -901.534380985031 -0.000000000063 -901.534380985025 0.000000000005 -901.534380985 9 8.969109002638e+02 -5.285185500141e+03 1.871900385471e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240584 IEndB= 240584 NGot= 402653184 MDV= 402502411 LenX= 402502411 LenY= 402429070 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 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 -14.377598 -14.311192 -14.234422 -10.209653 -10.196010 -10.187794 -10.185542 -10.185491 -10.184153 -10.182662 -10.167240 -10.164553 -10.148088 -10.145550 -10.142851 -10.130209 -10.100783 -10.092712 -10.078079 -10.077426 -10.075453 -10.066396 -1.174356 -1.151614 -1.093049 -1.001940 -0.974344 -0.944669 -0.941256 -0.921512 -0.921244 -0.915626 -0.899379 -0.863514 -0.843328 -0.830542 -0.823975 -0.800657 -0.794338 -0.747486 -0.737742 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0.118562 0.123938 0.125483 0.132247 0.140012 0.146096 0.147557 0.157532 0.163346 0.168448 0.175160 0.178802 0.184273 0.192794 0.198927 0.202117 0.206449 0.209944 0.213130 0.218207 0.222748 0.227200 0.229684 0.237812 0.244185 0.245449 0.256512 0.267209 0.273819 0.277824 0.289300 0.291318 0.325077 0.326619 0.334144 0.340830 0.349034 0.373846 0.390190 0.397552 0.408082 0.415804 0.427603 0.443589 0.445942 0.455554 0.466351 0.486375 0.492313 0.524571 0.529635 0.541643 0.559559 0.571565 0.596506 0.606402 0.625541 0.638718 0.649532 0.654305 0.684251 0.684884 0.697122 0.698956 0.721498 0.742880 0.751700 0.762819 0.763285 0.768540 0.784327 0.800715 0.805661 0.810691 0.819649 0.820011 0.826299 0.836181 0.850571 0.880003 0.886346 0.900460 0.911081 0.917769 0.931367 0.940438 0.953238 0.960439 0.990952 0.993743 1.015750 1.024032 1.033117 1.041660 1.044100 1.077155 1.109833 1.132608 1.150912 1.169965 1.218898 1.283998 1.303417 1.313343 1.324362 22.078668 22.216048 22.226669 22.274271 22.280074 22.297161 22.329147 22.329873 22.342235 22.353816 22.401317 22.402987 22.439605 22.468891 22.483908 22.504973 22.523584 22.567859 22.609142 31.196615 31.223558 31.330194 22.050455 22.046001 22.044825 15.957715 15.958071 15.955205 15.955897 15.956107 15.954956 15.955904 15.956819 15.954469 15.954837 15.953446 15.953142 15.953916 15.953363 15.952782 15.955860 15.955025 15.954852 15.955754 1.788127 1.885451 1.806993 1.479300 1.541148 1.653253 1.598716 1.428974 1.451743 1.585939 1.587180 1.610737 1.648920 1.611082 1.579958 1.594886 1.424511 1.350890 1.425390 1.346636 1.251053 1.341640 1.263244 1.387339 1.274710 1.480168 1.297369 1.314765 1.207171 1.274882 1.273130 1.160032 1.158561 1.332850 1.273365 1.230199 1.226197 1.169104 1.141385 1.376803 1.358915 1.237734 1.391004 1.224237 1.151449 1.255858 1.448770 1.469153 1.403889 1.233201 1.443952 1.181099 1.397368 1.230559 1.204613 1.325671 1.374778 1.592785 1.432400 1.720520 1.638099 1.700216 1.596074 1.386463 1.484396 1.713906 1.539690 1.571175 1.226706 1.384729 1.189700 1.373026 1.323198 1.720555 1.522101 1.190551 1.350217 1.214693 1.427692 1.062959 1.275136 1.359225 1.394291 1.398056 1.390200 1.526001 1.769092 1.279917 1.430617 1.465236 1.401524 1.149721 1.462769 1.591015 1.277257 1.545909 1.403835 1.413026 1.429331 1.587809 1.692647 1.528815 1.287017 1.309926 1.111205 1.449849 1.746706 1.397046 1.176166 1.687061 1.529215 1.103569 1.781773 1.660282 1.492839 1.917096 1.440663 1.653055 1.441690 1.633814 2.142562 1.734917 1.413228 1.536120 1.463191 0.883892 1.492401 1.705814 1.659288 1.614081 1.474549 1.680834 1.751652 2.055299 2.096025 1.822821 1.759228 1.529526 1.649455 1.861860 1.780058 2.120780 2.163368 1.738048 1.823396 1.689851 1.740948 2.081068 2.191114 1.708357 2.174559 2.140088 1.583462 1.635266 2.271769 2.205026 2.727645 1.574951 2.418346 2.252223 2.214581 2.268276 2.069663 2.376272 2.307424 2.184515 2.150768 2.486984 2.794062 2.176411 2.132405 2.452729 2.507313 2.128331 2.368495 2.356074 2.387348 2.851729 2.859613 2.862390 2.653224 3.093223 3.097579 2.647985 2.774634 2.829576 2.989011 2.904009 2.809124 2.842094 2.917486 2.595995 2.768602 2.892999 2.774443 2.816482 2.802717 2.815885 2.917063 2.753044 2.842524 2.561630 2.602651 2.619351 2.813385 2.666262 2.801907 2.664459 2.968773 2.577076 2.615582 2.567858 2.703929 2.820427 2.833654 2.657255 2.799479 3.007024 2.747754 2.880342 3.265182 2.960587 3.587319 2.887493 3.966988 3.752239 57.407399 57.397623 57.404069 57.402058 57.399235 57.406697 57.397697 57.397676 57.400194 57.410629 57.399162 57.381065 57.402198 57.401141 57.400616 57.392511 57.398043 57.388908 57.380325 80.069086 80.072140 80.071559 8.969109002638D+02 PT4503.700S 2017-11-11T06:00:23.000+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 47 N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.076873 -0.089333 -0.496772 -0.325705 -0.406355 -0.577629 -0.587281 -0.587495 -0.410275 -0.179478 -0.171881 0.345593 0.344355 -0.288720 -0.301568 0.207070 0.319419 -0.452682 -0.336955 -0.374027 -0.166530 -0.221497 0.278092 0.278147 0.258392 0.258891 0.282270 0.282383 0.287751 0.271227 0.290286 0.282535 0.271807 0.282209 0.290146 0.258886 0.260788 0.274997 0.274968 0.256099 0.235680 0.331266 0.269160 0.264989 0.268517 0.262958 0.262175 2.00000 -10.18779 -10.18554 -10.18549 -10.18415 -10.18266 -10.16724 -10.16455 -10.14809 -10.14555 -10.14285 -10.13021 -10.10078 -10.09271 -10.07808 -10.07743 -10.07545 -10.06640 -1.17436 -1.15161 -1.09305 -1.00194 -0.97434 -0.94467 -0.94126 -0.92151 -0.92124 -0.91563 -0.89938 -0.86351 -0.84333 -0.83054 -0.82398 -0.80066 -0.79434 -0.74749 -0.73774 -0.73169 -0.72029 -0.71679 -0.70640 -0.69937 -0.68695 -0.67443 -0.67092 -0.65481 -0.64896 -0.63401 -0.63289 -0.62914 -0.62372 -0.60645 -0.60187 -0.60061 -0.59955 -0.59884 -0.59791 -0.59150 -0.58868 -0.58047 -0.57878 -0.56409 -0.56214 -0.55652 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.15948 0.83084 0.83038 0.77891 0.99331 0.99280 0.99337 0.19405 0.17248 0.17101 1.15920 0.83108 0.83443 0.67901 0.98088 1.06154 1.03806 0.08903 0.24126 0.16827 1.15910 0.83114 0.82153 0.75327 0.97730 1.09679 1.05133 0.17938 0.35237 0.28022 1.17438 0.81411 0.73359 0.65193 0.83729 0.87777 0.89463 0.02593 0.15133 0.17034 1.17425 0.81422 0.72239 0.64281 0.83824 0.91597 0.92213 0.03954 0.15712 0.16570 1.17431 0.81419 0.73991 0.71233 0.72701 0.96901 0.96970 0.05062 0.19008 0.18985 1.17429 0.81423 0.73860 0.71484 0.98791 0.98337 0.70106 0.20213 0.20589 0.03092 1.17429 0.81423 0.73866 0.71486 0.98694 0.71046 0.97509 0.20186 0.03704 0.20031 1.17431 0.81422 0.73165 0.68605 0.74133 0.94379 0.95213 0.01479 0.16995 0.18057 1.17438 0.81410 0.76442 0.48186 0.94110 0.83421 0.81615 0.06434 0.17148 0.11541 1.17440 0.81412 0.76726 0.47560 0.93592 0.79995 0.85163 0.06808 0.14423 0.14302 1.17440 0.81381 0.76130 0.46485 0.92693 0.81193 0.84866 -0.08563 0.01543 -0.06992 1.17430 0.81401 0.75664 0.32923 0.89818 0.84061 0.85941 -0.14508 0.10593 0.01398 1.17432 0.81396 0.74981 0.59887 0.90955 0.83615 0.88419 0.00649 0.15359 0.16590 1.17431 0.81400 0.74776 0.56938 0.90776 0.84862 0.87785 0.04660 0.18883 0.12718 1.17439 0.81386 0.76766 0.33053 0.84803 0.85381 0.87019 -0.02789 0.09356 0.04916 1.17432 0.81390 0.75626 0.42104 0.92639 0.83234 0.86483 -0.13234 0.06556 -0.03721 1.17433 0.81396 0.74773 0.61705 0.90564 0.83589 0.87730 0.07223 0.21512 0.19497 1.17431 0.81414 0.74731 0.54901 0.89536 0.84629 0.89602 0.02666 0.20413 0.18883 1.17439 0.81404 0.75487 0.57286 0.90036 0.82510 0.88146 0.05681 0.20573 0.19124 1.17448 0.81409 0.76556 0.55341 0.93990 0.79123 0.84400 0.07852 0.14963 0.06073 1.17442 0.81413 0.75798 0.54216 0.94459 0.80294 0.85475 0.12020 0.12811 0.08552 0.51021 0.21400 0.51019 0.21325 0.51127 0.23372 0.51156 0.23300 0.50597 0.22021 0.50596 0.22004 0.50469 0.21619 0.50850 0.22425 0.50456 0.21389 0.50633 0.21914 0.50854 0.22357 0.50648 0.21952 0.50461 0.21379 0.51021 0.23154 0.50976 0.22637 0.51090 0.21460 0.51099 0.21462 0.50869 0.22955 0.51108 0.24905 0.49037 0.17615 0.51093 0.22382 0.51036 0.22704 0.51114 0.22090 0.51075 0.22811 0.51081 0.22693 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 N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.116638 -0.082751 -0.502424 -0.331296 -0.392353 -0.537019 -0.553247 -0.553746 -0.408795 -0.177457 -0.174197 0.338259 0.352785 -0.292832 -0.302285 0.226710 0.314907 -0.454227 -0.342058 -0.376873 -0.171552 -0.224797 0.275791 0.276561 0.255009 0.255443 0.273820 0.273994 0.279128 0.267247 0.281546 0.274532 0.267884 0.274004 0.281592 0.258247 0.263870 0.274501 0.274392 0.261760 0.239879 0.333480 0.265247 0.262599 0.267960 0.261145 0.262255 2.00000 9.80767454e+00 8.44024843e-01 -7.36154013e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 24.9286 2.1453 -0.0187 25.0208 175.0907 -111.4887 -104.3008 9.3772 -12.8600 11.5340 188.6570 -97.9224 -90.7346 9.3772 -12.8600 11.5340 1033.7580 -9.5975 2.1927 39.7899 176.9344 -124.7470 11.0323 2.0239 -3.9781 -54.1109 -2727.2105 -688.3715 -746.5314 489.6450 -500.7647 -42.2696 -35.4535 61.0230 -13.6568 -2616.6716 -2540.4225 -223.6067 105.1355 -18.5377 -5.6533 0 -901.534381 7.317E-9 2.338E-5 140.2618376,-72.8029118,-67.4589258,6.9716943,-9.5610942,8.5752221 C01 [X(C19H25N3)] 8.5694794 0.6131874 0.0056042 @ 0.000041925 0.000020554 -0.000020245 -0.000004856 0.000002144 -0.000005033 -0.000075946 0.000045225 0.000025919 -0.000069526 -0.000060079 0.000062001 0.000012431 0.000032686 -0.000028839 0.000005575 -0.000009096 0.000009350 -0.000010918 -0.000020086 -0.000044737 -0.000011924 0.000037911 0.000001722 0.000009418 -0.000003829 0.000025862 -0.000005108 -0.000001120 0.000012991 -0.000004998 0.000006987 -0.000005680 -0.000015058 0.000039385 0.000022751 0.000072859 -0.000034725 -0.000049751 0.000005407 -0.000000045 0.000022718 -0.000010353 -0.000010861 -0.000019375 0.000079452 -0.000011193 0.000007471 0.000008324 0.000007000 0.000001722 -0.000049844 -0.000031850 0.000007068 -0.000080905 0.000010772 -0.000026745 -0.000037869 0.000004203 0.000001256 0.000050347 0.000023709 0.000039942 0.000040772 -0.000039379 -0.000030624 0.000009945 0.000023675 0.000001962 0.000010173 0.000001426 -0.000007681 0.000001200 0.000003460 -0.000006552 0.000005090 -0.000003761 0.000000481 0.000002323 0.000008320 0.000004046 0.000002665 -0.000004005 0.000003164 0.000004558 0.000003151 -0.000005987 -0.000009232 -0.000008581 0.000001067 0.000006106 -0.000007716 -0.000000576 0.000000787 -0.000014786 0.000010735 -0.000009335 -0.000006201 -0.000014594 0.000001484 0.000001547 -0.000007417 0.000005512 -0.000004948 -0.000019842 -0.000000152 0.000013340 0.000014438 0.000000223 -0.000002885 0.000005192 -0.000000628 -0.000007052 0.000003729 0.000000167 0.000018920 0.000003825 -0.000001351 -0.000009418 0.000005821 0.000006810 0.000019941 -0.000004084 0.000005102 -0.000016567 -0.000008304 0.000008862 -0.000000789 0.000019496 0.000010609 0.000003955 -0.000012404 0.000006320 -0.000012089 0.000011842 -0.000008332 -0.000004311 -0.000016783 -0.000008113 -0.000002936 0.000008683 270.22339999999986 AuxInfo=1/0/N:6,7,8,22,21,5,20,19,14,15,9,10,11,4,18,12,17,16,13,3,2,1/E:(1,2,3)(9,10)(12,13)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,22.4/rA:47N4NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s1;s1;s1;s2s5;s2;s2;;s3s12;s10s12;s11s12;s3;s16;s13s17;s16;s17;s19;s20s21;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s11;s14;s15;s3;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000210262 EM64L-G09RevD.01 11-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C19H25N3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.22339999999986 2 1 AuxInfo=1/0/N:6,7,8,22,21,5,20,19,14,15,9,10,11,4,18,12,17,16,13,3,2,1/E:(1,2,3)(9,10)(12,13)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,22.4/rA:47N4NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s1;s1;s1;s2s5;s2;s2;;s3s12;s10s12;s11s12;s3;s16;s13s17;s16;s17;s19;s20s21;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s11;s14;s15;s3;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15203.inp" -scrdir="/scratch/" chk=000210262-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000210262 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000295 0.000056 0.073815 0.025217 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.239875e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1614.8398033388 270 628 270 79 79 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 47 47 47 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 0 270.22339999999986 AuxInfo=1/0/N:6,7,8,22,21,5,20,19,14,15,9,10,11,4,18,12,17,16,13,3,2,1/E:(1,2,3)(9,10)(12,13)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,22.4/rA:47N4NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s1;s1;s1;s2s5;s2;s2;;s3s12;s10s12;s11s12;s3;s16;s13s17;s16;s17;s19;s20s21;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s11;s14;s15;s3;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.146749 0.000000 9.957334 5.226348 0.000000 1.550075 3.865487 8.918054 0.000000 2.622611 2.530850 7.436982 1.542480 0.000000 1.536501 6.351169 11.324592 2.489792 3.919547 0.000000 1.530475 5.513903 10.139411 2.541979 3.129823 2.491379 0.000000 1.530313 5.507204 9.845563 2.540596 3.122452 2.491603 2.500502 0.000000 3.958972 1.487949 6.687371 2.525928 1.557676 5.004466 4.531650 4.531188 0.000000 5.849555 1.393580 4.974542 4.670525 3.327922 7.090277 5.877041 6.358428 2.500843 0.000000 5.917001 1.388390 4.395761 4.709907 3.389484 7.135357 6.448884 5.960627 2.501078 2.395014 0.000000 7.730146 2.864133 2.510008 6.624087 5.149724 9.067729 7.861998 7.852261 4.352074 2.465720 2.467549 0.000000 9.086185 4.293263 1.413698 8.030390 6.536719 10.455658 9.146131 9.141787 5.781165 3.772020 3.788500 1.429288 0.000000 7.087999 2.422626 3.821836 5.979160 4.555205 8.394040 7.043457 7.454090 3.781276 1.383617 2.785571 1.442900 2.505068 0.000000 7.146982 2.421153 3.010848 6.012740 4.603269 8.435131 7.537897 7.113545 3.783393 2.785854 1.386031 1.443882 2.527637 2.439426 0.000000 11.208853 6.491668 1.393568 10.200101 8.699038 12.601659 11.290557 11.108294 7.971529 6.065205 5.755618 3.663961 2.294303 4.786604 4.377249 0.000000 11.225814 6.540161 2.295897 10.233471 8.726061 12.628399 11.133853 11.273676 8.021077 5.818611 6.094442 3.703384 2.307030 4.444885 4.804149 1.451939 0.000000 9.961647 5.293055 2.291303 8.951050 7.460151 11.344935 9.837233 10.114051 6.752132 4.456846 5.040463 2.574051 1.428013 3.073887 3.882888 2.311016 1.420132 0.000000 12.432020 7.769312 2.545045 11.442816 9.950148 13.825500 12.561382 12.235378 9.232315 7.434521 6.913517 4.998390 3.678711 6.181587 5.528876 1.411370 2.506298 3.658691 0.000000 12.504538 7.890740 3.642482 11.545038 10.038820 13.917449 12.319129 12.574475 9.359880 7.069064 7.509973 5.090689 3.722504 5.685462 6.232291 2.490734 1.430778 2.617535 2.909024 0.000000 13.553411 8.887736 3.749570 12.584062 11.073160 14.968071 13.577520 13.401554 10.369639 8.398112 8.142605 6.045271 4.640967 7.072938 6.759163 2.400163 2.818065 4.208172 1.407087 2.469284 0.000000 13.589707 8.944582 4.178936 12.633664 11.116335 15.013424 13.470737 13.559010 10.429888 8.245038 8.403741 6.088166 4.663928 6.868923 7.059561 2.807960 2.427442 3.811804 2.489587 1.397673 1.437259 0.000000 2.132289 4.158710 9.130677 1.105191 2.190462 2.629481 3.458890 2.738192 2.771187 5.186815 4.777120 6.948590 8.363114 6.470628 6.143196 10.465086 10.629314 9.398208 11.649938 11.986715 12.856523 13.012111 0.000000 2.132739 4.158155 9.350392 1.105073 2.191143 2.634370 2.736335 3.458406 2.765609 4.756419 5.204234 6.949072 8.359021 6.125558 6.487936 10.596111 10.515805 9.178165 11.887938 11.787984 12.980268 12.938733 1.787513 0.000000 2.909404 2.758723 7.129523 2.199079 1.104910 4.287506 3.538813 2.825385 2.178987 3.716253 3.180471 5.058900 6.386823 4.742307 4.329379 8.415886 8.584045 7.414387 9.590331 9.923872 10.761754 10.913780 2.547847 3.114401 0.000000 2.904154 2.763509 7.410983 2.198803 1.105034 4.287534 2.828195 3.520098 2.178969 3.092465 3.795857 5.062670 6.383972 4.263267 4.809170 8.580173 8.445038 7.135697 9.879755 9.684629 10.910831 10.827757 3.113839 2.553063 1.786270 0.000000 2.164436 6.460265 11.399788 2.711399 4.168359 1.100630 3.449527 2.715027 5.071497 7.367831 7.099437 9.221462 10.623763 8.671502 8.442695 12.722446 12.858917 11.612214 13.900519 14.193066 15.100276 15.237450 2.376427 2.986108 4.422267 4.776116 0.000000 2.164547 6.456668 11.578271 2.704737 4.166581 1.100600 2.722206 3.449764 5.062843 7.066501 7.393613 9.221108 10.620537 8.413777 8.697612 12.832122 12.765357 11.433822 14.103304 14.025509 15.208057 15.175823 2.968947 2.374298 4.774404 4.428086 1.803358 0.000000 2.161332 7.258473 12.107003 3.452486 4.758965 1.100341 2.705593 2.713019 5.976729 7.952878 8.013629 9.888520 11.247489 9.218627 9.274318 13.364144 13.380901 12.110398 14.575367 14.648729 15.703890 15.740784 3.642729 3.643149 5.009443 5.005004 1.799499 1.799716 0.000000 2.166361 5.013637 9.317036 2.833640 2.838349 3.453344 1.099156 2.712936 4.291151 5.268502 5.902951 7.105599 8.325713 6.316836 6.866375 10.422651 10.244213 8.975516 11.684254 11.403406 12.667275 12.543540 3.819710 3.188712 3.106986 2.275099 4.296341 3.747547 3.695119 0.000000 2.152073 6.565898 11.055719 3.484893 4.156160 2.673911 1.100606 2.740739 5.599748 6.926962 7.439794 8.839924 10.090419 8.049887 8.505254 12.188469 12.034815 10.762808 13.436143 13.196221 14.441075 14.334546 4.263994 3.698337 4.419638 3.867839 3.683977 3.012742 2.418340 1.793163 0.000000 2.159754 5.593714 10.379187 2.731558 3.399186 2.743436 1.100887 3.455777 4.558523 5.804193 6.694028 7.994881 9.290422 7.022475 7.789325 11.503950 11.245003 9.895390 12.823723 12.397222 13.798412 13.607844 3.708349 2.465758 4.084506 2.996581 3.747273 2.511703 3.088587 1.805775 1.798194 0.000000 2.165783 5.010174 9.005121 2.834807 2.833430 3.452983 2.709636 1.099108 4.294546 5.795097 5.378913 7.098294 8.324092 6.767180 6.409653 10.231291 10.396129 9.275707 11.342076 11.676624 12.484470 12.639217 3.196858 3.818414 2.281632 3.082983 3.743158 4.296196 3.698498 2.456706 3.063601 3.714779 0.000000 2.158774 5.575074 9.874168 2.725157 3.381133 2.746531 3.455124 1.100787 4.551019 6.610916 5.858507 7.970881 9.275526 7.708450 7.063643 11.187749 11.474136 10.355847 12.263382 12.822268 13.492483 13.750048 2.463117 3.705847 2.974529 4.058493 2.507511 3.745407 3.104441 3.715062 3.749159 4.290464 1.805482 0.000000 2.152137 6.562009 10.787653 3.483650 4.152220 2.671160 2.744327 1.100519 5.600195 7.345618 7.018913 8.834066 10.089641 8.417422 8.130646 12.021769 12.169011 11.022049 13.132637 13.440761 14.277968 14.422072 3.696658 4.264181 3.869355 4.406172 2.996616 3.685945 2.423734 3.073454 2.523601 3.750534 1.793581 1.798470 0.000000 4.235654 2.109183 6.951649 2.764358 2.202079 5.089974 5.115176 4.664161 1.104341 3.344439 2.603456 4.811682 6.216553 4.496915 3.968534 8.291345 8.502704 7.315996 9.472371 9.882124 10.682901 10.868579 2.549640 3.102806 2.538053 3.100010 4.915542 5.219138 6.105590 5.008849 6.130252 5.211092 4.559927 4.418975 5.755910 0.000000 4.235334 2.110390 7.232211 2.768577 2.202389 5.095100 4.655848 5.114923 1.104727 2.631180 3.319992 4.808991 6.206782 3.984080 4.479293 8.450483 8.355844 7.027562 9.757285 9.635699 10.825436 10.775397 3.118525 2.547978 3.100296 2.534688 5.240533 4.911690 6.106439 4.542019 5.748704 4.416784 5.007445 5.210000 6.129981 1.779014 0.000000 5.603619 2.120738 5.951789 4.471260 3.326841 6.761176 5.453896 6.343469 2.652992 1.092416 3.364804 3.467628 4.671547 2.169675 3.876962 6.955828 6.547051 5.139955 8.349199 7.699698 9.229538 8.950343 5.132247 4.333350 3.980936 2.884359 7.151465 6.593769 7.612069 4.920966 6.508272 5.200809 5.879093 6.706193 7.278373 3.636715 2.388383 0.000000 5.726556 2.116468 5.082336 4.544230 3.434530 6.844540 6.494315 5.617914 2.655965 3.366062 1.092572 3.469244 4.693914 3.876986 2.171032 6.473014 6.974844 6.016279 7.515360 8.403256 8.814191 9.205766 4.375150 5.164480 3.051064 4.107101 6.655331 7.200288 7.723251 6.058710 7.439341 6.832543 5.130151 5.327826 6.682355 2.337105 3.601188 4.230710 0.000000 7.744860 3.393276 4.169666 6.698707 5.322572 9.041419 7.517800 8.204291 4.627369 2.126637 3.876380 2.208463 2.757930 1.091809 3.447540 4.862303 4.196641 2.777819 6.271843 5.257631 6.972000 6.549345 7.289531 6.732215 5.602325 4.858543 9.409909 8.980591 9.834800 6.764242 8.499096 7.399975 7.510223 8.553518 9.120128 5.426922 4.652096 2.473763 4.966950 0.000000 7.826556 3.384760 2.744533 6.738553 5.383498 9.094432 8.322107 7.624400 4.620312 3.876795 2.119263 2.220863 2.812126 3.454329 1.092592 4.129913 4.875031 4.239903 5.077439 6.292106 6.406435 6.922909 6.745898 7.305021 4.949891 5.690959 9.011787 9.440168 9.912515 7.654255 9.248228 8.658880 6.906788 7.467817 8.622519 4.615251 5.394011 4.966785 2.459687 4.392901 0.000000 9.837666 5.215979 1.017877 8.795010 7.359274 11.171632 10.160497 9.622209 6.606775 5.235585 4.168316 2.840361 2.177683 4.268144 2.824659 2.136048 3.275167 3.277651 2.884065 4.562478 4.243885 4.923032 8.894954 9.305955 6.951939 7.472763 11.157288 11.490417 11.958182 9.379199 11.066215 10.468435 8.806926 9.548209 10.572666 6.723675 7.252520 6.282231 4.661101 4.815766 2.206712 0.000000 9.820302 5.335261 3.344765 8.836247 7.384381 11.183939 9.559647 10.105401 6.717265 4.270511 5.365057 2.969552 2.248921 2.936375 4.398686 3.366364 2.238336 1.089293 4.664597 3.041778 5.041657 4.392137 9.383242 8.957566 7.471492 6.931714 11.536012 11.190007 11.936239 8.705296 10.481235 9.522544 9.293933 10.437767 10.989051 7.403119 6.853355 4.745064 6.413416 2.272172 4.959130 4.300789 0.000000 12.601335 8.022728 2.900726 11.616151 10.156391 13.970275 12.843859 12.306291 9.440662 7.871087 7.017471 5.406027 4.235536 6.712233 5.663913 2.200105 3.508149 4.509597 1.094095 4.002958 2.181358 3.481483 11.731160 12.128863 9.712048 10.190486 13.968684 14.308056 14.718916 11.992691 13.706697 13.168592 11.428283 12.248548 13.203114 9.567505 10.044324 8.851309 7.474803 6.952821 5.018587 2.849611 5.565106 0.000000 12.709466 8.211147 4.496993 11.774930 10.291224 14.112173 12.408884 12.875078 9.641351 7.239928 8.004570 5.539462 4.288050 5.876829 6.810237 3.489720 2.201104 2.965703 4.003194 1.094177 3.466460 2.174224 12.294473 11.939242 10.266165 9.839685 14.457985 14.155959 14.828932 11.492491 13.275200 12.414998 11.988244 13.197335 13.719590 10.251670 9.819250 7.733589 8.965102 5.260021 7.014757 5.469973 2.992203 5.097096 0.000000 14.519855 9.880651 4.681026 13.560748 12.054417 15.934520 14.575584 14.310195 11.354715 9.446935 9.068485 7.062017 5.678108 8.136478 7.682781 3.398076 3.912605 5.301872 2.162852 3.444902 1.094927 2.185799 13.797674 13.987315 11.698691 11.923196 16.037716 16.204082 16.663168 13.661145 15.425799 14.826851 13.385257 14.368910 15.176752 11.621515 11.839587 10.298764 9.677516 8.061810 7.235254 5.034512 6.132144 2.501808 4.351300 0.000000 14.577112 9.967819 5.272409 13.639050 12.121696 16.006878 14.401460 14.563523 11.448605 9.209010 9.471003 7.124284 5.709339 7.826441 8.136171 3.901070 3.427762 4.752843 3.461418 2.163808 2.185433 1.093851 14.046768 13.919112 11.938847 11.789848 16.259587 16.150244 16.721961 13.460436 15.251234 14.517062 13.633162 14.784540 15.409617 11.914804 11.758923 9.861224 10.288574 7.421000 8.016121 6.010039 5.193545 4.360113 2.509753 2.490316 0.000000 C19H25N3(2+) 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 0 270.22339999999986 AuxInfo=1/0/N:6,7,8,22,21,5,20,19,14,15,9,10,11,4,18,12,17,16,13,3,2,1/E:(1,2,3)(9,10)(12,13)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,22.4/rA:47N4NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s1;s1;s1;s2s5;s2;s2;;s3s12;s10s12;s11s12;s3;s16;s13s17;s16;s17;s19;s20s21;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s11;s14;s15;s3;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0559462 0.0725938 0.0716610 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= 16653 NPrTT= 83973 LenC2= 12600 LenP2D= 39072. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 6.88D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 247 248 248 248 248 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -901.182392286667 -901.158500588389 0.023891698278 -900.962267401236 0.196233187154 -901.252127060821 -0.289859659586 -901.466379717159 -0.214252656338 -901.519380614301 -0.053000897142 -901.529502972688 -0.010122358387 -901.533520629154 -0.004017656466 -901.534250948698 -0.000730319543 -901.534316447864 -0.000065499166 -901.534359592724 -0.000043144860 -901.534321253889 0.000038338835 -901.534321319666 -0.000000065777 -901.534318431386 0.000002888280 -901.534325260414 -0.000006829028 -901.534325917419 -0.000000657005 -901.534325948357 -0.000000030937 -901.534325948611 -0.000000000254 -901.534325948657 -0.000000000046 -901.534325948726 -0.000000000070 -901.534325949 20 8.969111544868e+02 -5.285185657152e+03 1.871900373378e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 241036 IEndB= 241036 NGot= 402653184 MDV= 402501959 LenX= 402501959 LenY= 402428618 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 402652440 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= 630000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.51D-14 1.00D-09 XBig12= 3.71D+03 4.93D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.51D-14 1.00D-09 XBig12= 8.16D+02 3.89D+00. 141 vectors produced by pass 2 Test12= 1.51D-14 1.00D-09 XBig12= 3.63D+00 1.75D-01. 141 vectors produced by pass 3 Test12= 1.51D-14 1.00D-09 XBig12= 1.16D-03 2.63D-03. 77 vectors produced by pass 4 Test12= 1.51D-14 1.00D-09 XBig12= 1.09D-07 2.61D-05. 5 vectors produced by pass 5 Test12= 1.51D-14 1.00D-09 XBig12= 6.74D-12 1.88D-07. 2 vectors produced by pass 6 Test12= 1.51D-14 1.00D-09 XBig12= 1.71D-15 2.99D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 648 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 288.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 534.893 -8.198 198.386 -61.297 -3.392 131.084 1269.652 -49.183 426.347 -211.238 -5.366 228.015 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5455.100S 2017-11-11T06:23:18.000+01:00 -14.37759 -14.31119 -14.23443 -10.20965 -10.19600 -10.18779 -10.18553 -10.18548 -10.18416 -10.18266 -10.16723 -10.16456 -10.14810 -10.14555 -10.14285 -10.13021 -10.10079 -10.09272 -10.07807 -10.07742 -10.07545 -10.06640 -1.17435 -1.15161 -1.09305 -1.00194 -0.97434 -0.94467 -0.94125 -0.92150 -0.92124 -0.91563 -0.89938 -0.86351 -0.84333 -0.83054 -0.82398 -0.80066 -0.79434 -0.74749 -0.73774 -0.73169 -0.72029 -0.71678 -0.70640 -0.69937 -0.68695 -0.67443 -0.67092 -0.65481 -0.64895 -0.63402 -0.63289 -0.62913 -0.62372 -0.60645 -0.60187 -0.60061 -0.59955 -0.59884 -0.59791 -0.59150 -0.58868 -0.58047 -0.57878 -0.56409 -0.56215 -0.55653 -0.55408 -0.54359 -0.53652 -0.50692 -0.48460 -0.47922 -0.47061 -0.46496 -0.43424 -0.38628 -0.36910 -0.31513 -0.27873 -0.23059 -0.22210 -0.19245 -0.18812 -0.17779 -0.17670 -0.16947 -0.16866 -0.16443 -0.14722 -0.14441 -0.13579 -0.12637 -0.12267 -0.11772 -0.10991 -0.10532 -0.10195 -0.09069 -0.08882 -0.08757 -0.08529 -0.08013 -0.07365 -0.06877 -0.06353 -0.06153 -0.05767 -0.05313 -0.05057 -0.04413 -0.03460 -0.02833 -0.02566 -0.01855 -0.01694 -0.00789 -0.00700 -0.00025 0.00078 0.02109 0.02188 0.02818 0.03147 0.03713 0.04636 0.04986 0.05487 0.05665 0.05955 0.06426 0.06816 0.07262 0.07788 0.08210 0.08825 0.09367 0.09638 0.09882 0.10400 0.10521 0.11385 0.11855 0.12392 0.12547 0.13222 0.14001 0.14605 0.14755 0.15752 0.16336 0.16842 0.17514 0.17877 0.18427 0.19276 0.19893 0.20213 0.20645 0.20995 0.21314 0.21822 0.22275 0.22721 0.22967 0.23780 0.24419 0.24545 0.25652 0.26720 0.27383 0.27781 0.28929 0.29133 0.32505 0.32663 0.33415 0.34082 0.34901 0.37386 0.39021 0.39755 0.40806 0.41580 0.42760 0.44364 0.44592 0.45562 0.46636 0.48637 0.49230 0.52459 0.52964 0.54163 0.55950 0.57158 0.59649 0.60641 0.62554 0.63873 0.64952 0.65431 0.68425 0.68491 0.69711 0.69896 0.72148 0.74288 0.75170 0.76284 0.76330 0.76854 0.78434 0.80072 0.80566 0.81069 0.81962 0.82002 0.82631 0.83620 0.85057 0.88000 0.88634 0.90046 0.91108 0.91776 0.93137 0.94044 0.95324 0.96040 0.99095 0.99374 1.01575 1.02403 1.03311 1.04162 1.04410 1.07715 1.10983 1.13261 1.15088 1.16999 1.21889 1.28400 1.30342 1.31336 1.32435 22.07867 22.21606 22.22667 22.27427 22.28008 22.29715 22.32916 22.32987 22.34224 22.35381 22.40132 22.40300 22.43960 22.46889 22.48391 22.50497 22.52358 22.56785 22.60914 31.19662 31.22356 31.33018 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 N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.116642 -0.082738 -0.502258 -0.331242 -0.392345 -0.537019 -0.553078 -0.553631 -0.408570 -0.177595 -0.174348 0.338314 0.352433 -0.292722 -0.302116 0.226737 0.314937 -0.454126 -0.342107 -0.376912 -0.171553 -0.224840 0.275758 0.276524 0.254994 0.255409 0.273803 0.273980 0.279130 0.267207 0.281506 0.274465 0.267852 0.273956 0.281573 0.258195 0.263821 0.274525 0.274443 0.261758 0.239844 0.333481 0.265243 0.262588 0.267968 0.261130 0.262269 2.00000 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 N N N C C C C C C C C C C C C C C C C C C C -0.116642 -0.082738 -0.168777 0.221040 0.118058 0.289894 0.270100 0.269750 0.113445 0.096931 0.100094 0.338314 0.352433 -0.030964 -0.062272 0.226737 0.314937 -0.188883 -0.079519 -0.108944 0.089577 0.037429 2.00000 8.57642942e+00 -3.93830253e-01 3.21763944e-01 5.34893440e+02 -8.19822363e+00 1.98386108e+02 -6.12972198e+01 -3.39247263e+00 1.31084101e+02 -26.2831 -5.5678 -1.1924 -0.0009 -0.0007 0.0008 11.8142 18.2914 20.9210 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -12.3705 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