Gaussian 09 GINC-KIMIK2034 CBGUSER 000233422 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 218.1885999999999 0 1 AuxInfo=1/0/N:18,14,12,7,15,16,17,13,11,6,10,4,5,9,8,3,2,1/E:(5,6)/CRV:11.3,14.3,15.3,16.3/rA:49NCC3CCCCC3C3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s3;s2;s3;s4;s8s9;s6;s8;s11;s9;s1;s1;s13;s17;s4;s4;s5;s5;s6;s6;s7;s7;s7;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20198.inp" -scrdir="/scratch/" chk=000233422.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000233422 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 14 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 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 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 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 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 2 2 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 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 5 15 16 3 4 5 7 6 8 9 19 20 21 22 11 23 24 25 26 27 10 12 10 14 28 13 29 30 31 32 33 17 34 35 36 37 38 39 40 41 42 43 44 18 45 46 47 48 49 1.4984 1.4938 1.4933 1.5325 1.5536 1.5654 1.5375 1.5048 1.3537 1.5003 1.1098 1.1103 1.1109 1.1154 1.5377 1.1075 1.112 1.0946 1.0982 1.0941 1.4681 1.4987 1.3458 1.4937 1.0854 1.5327 1.1069 1.1129 1.0981 1.0979 1.0997 1.5353 1.1069 1.1069 1.099 1.0973 1.099 1.1021 1.1014 1.0995 1.0995 1.1015 1.1018 1.5272 1.1076 1.1074 1.0956 1.0959 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A89 A90 A91 A92 A93 5 5 15 3 3 3 4 4 5 2 2 6 2 2 2 9 9 19 1 1 1 2 2 21 3 3 3 11 11 23 2 2 2 25 25 26 3 3 10 4 4 10 8 8 9 6 6 6 13 13 29 8 8 8 31 31 32 11 11 11 17 17 34 9 9 9 36 36 37 1 1 1 39 39 40 1 1 1 42 42 43 13 13 13 18 18 45 17 17 17 47 47 48 1 1 1 2 2 2 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 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 15 16 16 4 5 7 5 7 7 6 8 8 9 19 20 19 20 20 2 21 22 21 22 22 11 23 24 23 24 24 25 26 27 26 27 27 10 12 12 10 14 14 9 28 28 13 29 30 29 30 30 31 32 33 32 33 33 17 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 18 45 46 45 46 46 47 48 49 48 49 49 111.125 111.3393 110.1351 110.5925 105.7914 112.3492 110.1194 107.4558 110.5581 118.3069 120.0696 121.5239 113.2494 108.5317 109.5629 111.4959 108.1756 105.5316 110.5746 111.6794 112.5337 107.8927 108.3617 105.5515 111.2952 111.0616 109.9749 109.9845 109.5533 104.7686 111.7718 110.3837 111.518 107.1102 107.9449 107.923 121.1546 123.8417 115.0033 120.2856 116.6208 123.0673 120.6849 116.9601 122.3537 111.7069 109.4761 109.2461 110.2992 110.2532 105.6758 110.6818 111.3436 112.4872 107.6123 107.3032 107.1755 111.4862 109.9693 110.0169 109.7655 109.7882 105.6503 111.214 112.7398 111.0036 107.2034 107.1133 107.2887 108.8555 108.8682 115.012 107.2464 108.3454 108.2454 114.995 108.847 108.9871 108.2371 108.3765 107.1195 111.7433 109.8254 109.8559 109.707 109.7123 105.8254 111.2025 111.5899 111.6083 107.4224 107.4416 107.3476 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 16 16 16 5 5 5 16 16 16 5 5 5 15 15 15 4 4 5 5 7 7 3 3 3 5 5 5 7 7 7 3 3 3 4 4 4 7 7 7 3 3 3 4 4 4 5 5 5 2 2 2 8 8 8 2 2 6 6 2 2 19 19 20 20 3 3 3 23 23 23 24 24 24 3 3 12 12 3 3 3 10 10 10 4 4 14 14 4 4 4 10 10 10 6 6 6 29 29 29 30 30 30 11 11 11 34 34 34 35 35 35 13 13 13 45 45 45 46 46 46 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 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 5 5 5 5 5 5 15 15 15 15 15 15 16 16 16 16 16 16 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 12 12 12 12 12 12 10 10 10 10 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 2 21 22 2 21 22 39 40 41 39 40 41 42 43 44 42 43 44 6 8 6 8 6 8 9 19 20 9 19 20 9 19 20 1 21 22 1 21 22 1 21 22 25 26 27 25 26 27 25 26 27 11 23 24 11 23 24 10 12 10 12 10 14 10 14 10 14 13 29 30 13 29 30 13 29 30 9 28 9 28 31 32 33 31 32 33 8 28 8 28 36 37 38 36 37 38 17 34 35 17 34 35 17 34 35 18 45 46 18 45 46 18 45 46 47 48 49 47 48 49 47 48 49 -124.1713 -4.0145 114.4945 112.6575 -127.1857 -8.6767 58.224 174.8265 -63.5349 -177.9164 -61.3138 60.3247 63.8997 -174.5003 -57.9882 -59.8355 61.7644 178.2766 -153.7512 29.8208 87.0312 -89.3968 -33.6887 149.8833 -42.205 -166.5826 78.6565 74.362 -50.0155 -164.7764 -165.1587 70.4637 -44.2972 179.9008 57.501 -56.3275 60.3714 -62.0284 -175.857 -58.2215 179.3787 65.5501 63.2722 -177.6249 -57.6649 -174.8625 -55.7595 64.2004 -54.6611 64.4418 -175.5982 -86.2269 36.6733 152.1803 90.1466 -146.9532 -31.4462 -2.0329 177.7226 -178.3434 1.412 29.8584 -151.9505 152.6084 -29.2005 -91.7845 86.4066 176.6746 -60.8561 54.4232 53.1586 175.6278 -69.0929 -61.4874 60.9819 176.2612 -14.4241 165.9639 165.8 -13.8119 -105.1491 135.1979 14.8739 74.62 -45.033 -165.357 -0.9813 178.6093 -179.0515 0.539 -54.2069 -174.6505 64.9461 123.9291 3.4855 -116.9178 179.6249 57.6391 -58.3277 57.6279 -64.3579 179.6753 -58.7032 179.311 63.3442 179.9433 -58.0717 57.9304 -57.9532 64.0317 -179.9662 57.764 179.7489 -64.249 179.9775 60.0505 -60.0586 57.9245 -62.0025 177.8884 -57.927 -177.8541 62.0368 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 275 294 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 49 49 49 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= 14535 NPrTT= 71347 LenC2= 13234 LenP2D= 41633. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 7.10D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 275 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00196 0.00278 0.00308 0.00343 0.00352 0.00407 0.00424 0.00452 0.00484 0.00680 0.00745 0.00808 0.01159 0.01270 0.01434 0.01529 0.01765 0.02025 0.02228 0.03419 0.03479 0.03511 0.03883 0.03961 0.04689 0.04774 0.04784 0.04806 0.05030 0.05269 0.05362 0.05376 0.05482 0.05562 0.05694 0.05738 0.06197 0.06813 0.06820 0.06908 0.07055 0.07201 0.07258 0.07295 0.07434 0.07956 0.08323 0.08399 0.08439 0.09364 0.09521 0.09850 0.10061 0.12123 0.12253 0.12295 0.13075 0.13326 0.14495 0.15576 0.15691 0.15961 0.15982 0.15997 0.15999 0.16000 0.16000 0.16000 0.16002 0.16003 0.16011 0.16024 0.16030 0.16060 0.16076 0.16085 0.16148 0.16435 0.17557 0.18698 0.18921 0.21196 0.21879 0.21931 0.22039 0.23028 0.23486 0.23712 0.24784 0.25027 0.25506 0.26950 0.28248 0.28748 0.28978 0.29253 0.29527 0.29788 0.30057 0.31368 0.32061 0.32190 0.32318 0.32511 0.32590 0.32636 0.32712 0.32735 0.32850 0.32853 0.32873 0.32927 0.32934 0.32973 0.33140 0.33199 0.33344 0.33456 0.33498 0.33528 0.33586 0.33705 0.33737 0.33765 0.33828 0.33885 0.33908 0.33935 0.33995 0.34139 0.34146 0.34186 0.34334 0.34377 0.35271 0.35570 0.35934 0.39340 0.53336 0.56319 RFO step: Lambda=-2.11073460D-08. 1 2 0.00064864 0.00000068 0.00000066 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 A88 A89 A90 A91 A92 A93 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 2.80418 2.78654 2.78547 2.93170 2.93716 2.99341 2.92281 2.87961 2.61125 2.87040 2.09490 2.10569 2.09168 2.09639 2.94311 2.09271 2.09034 2.09009 2.08813 2.09083 2.79449 2.87704 2.58516 2.85641 2.07760 2.92028 2.09563 2.09516 2.09346 2.09446 2.08104 2.92121 2.09865 2.09869 2.09658 2.08710 2.09553 2.08572 2.09080 2.11617 2.11703 2.09045 2.08442 2.91832 2.09596 2.09636 2.08940 2.09096 2.09098 1.99788 2.00338 1.96338 1.92925 1.87091 1.98444 1.89386 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-0.00010 -0.00018 -0.00033 -0.00019 -0.00027 0.00007 -0.00010 0.00016 -0.00001 -0.00006 0.00006 0.00001 0.00013 -0.00014 -0.00002 -0.00010 -0.00019 -0.00017 -0.00020 -0.00029 -0.00027 -0.00015 -0.00024 -0.00022 -0.00005 0.00002 0.00011 0.00017 0.00257 0.00256 0.00258 0.00242 0.00240 0.00243 0.00004 -0.00003 -0.00008 -0.00015 0.00139 0.00135 0.00143 0.00151 0.00147 0.00155 0.00033 0.00034 0.00033 0.00045 0.00046 0.00045 0.00049 0.00050 0.00048 0.00026 0.00028 0.00025 0.00028 0.00030 0.00027 0.00026 0.00028 0.00025 0.00003 0.00004 0.00003 0.00002 0.00003 0.00001 0.00002 0.00004 0.00002 2.80403 2.78653 2.78545 2.93166 2.93710 2.99353 2.92283 2.87963 2.61124 2.87033 2.09493 2.10571 2.09171 2.09637 2.94307 2.09271 2.09035 2.09010 2.08814 2.09082 2.79456 2.87699 2.58513 2.85642 2.07759 2.92026 2.09564 2.09517 2.09347 2.09445 2.08105 2.92121 2.09865 2.09869 2.09655 2.08711 2.09555 2.08572 2.09081 2.11616 2.11701 2.09046 2.08443 2.91828 2.09596 2.09636 2.08941 2.09097 2.09098 1.99798 2.00346 1.96339 1.92931 1.87090 1.98444 1.89383 1.87824 1.90549 2.08610 2.05906 2.13675 1.98311 1.87166 1.91285 1.93761 1.89567 1.85892 1.99043 1.91487 1.92560 1.87643 1.89058 1.86088 2.02021 1.91225 1.91725 1.88208 1.88117 1.84225 1.96276 1.90258 1.94006 1.88440 1.88548 1.88629 2.10429 2.17594 2.00275 2.06003 2.06554 2.15564 2.13806 2.05128 2.09131 1.96286 1.90485 1.91774 1.91715 1.90227 1.85593 1.92138 1.93855 1.98053 1.85934 1.87485 1.88407 1.97811 1.90855 1.90744 1.90643 1.90641 1.85270 1.93299 1.95417 1.94879 1.88510 1.85082 1.88772 1.91680 1.91714 1.98102 1.88530 1.88010 1.88068 1.97772 1.91719 1.92175 1.87995 1.88313 1.88112 1.97181 1.90530 1.90491 1.91265 1.91148 1.85396 1.94699 1.93711 1.93651 1.88127 1.88146 1.87772 -2.07870 0.02711 2.07228 1.89505 -2.28232 -0.23715 0.88260 2.95370 -1.22295 -3.07225 -1.00115 1.10539 1.21080 -2.96898 -0.89996 -1.11487 0.98853 3.05755 -2.55836 0.63626 1.66382 -1.42475 -0.44374 2.75088 -0.81087 -2.95873 1.31328 1.23606 -0.91181 -2.92298 -2.98735 1.14798 -0.86320 3.08834 0.96119 -1.04353 1.00439 -1.12275 -3.12747 -1.03799 3.11806 1.11333 1.07235 -3.12168 -1.04425 -3.06791 -0.97875 1.09868 -1.01568 1.07348 -3.13227 -1.39875 0.73335 2.74956 1.68736 -2.46373 -0.44752 -0.12650 3.03810 3.06976 -0.04882 0.50237 -2.70430 2.61364 -0.59303 -1.63130 1.44521 -3.10212 -0.96997 1.05876 1.03300 -3.11803 -1.08930 -0.94821 1.18393 -3.07052 -0.24688 2.97153 2.87388 -0.19090 -2.24207 1.98601 -0.14030 0.92134 -1.13376 3.02311 0.03847 3.10154 -3.03443 0.02864 -0.96691 -3.07209 1.09143 2.10578 0.00060 -2.11907 -3.12551 1.02624 -0.99491 1.03250 -1.09893 -3.12009 -0.99442 -3.12585 1.13618 3.13814 -1.01229 1.00717 -1.01243 1.12033 3.13978 1.00696 3.13972 -1.12401 -3.14106 1.04386 -1.04295 1.01349 -1.08478 3.11160 -1.01377 -3.11204 1.08433 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000006 0.003911 0.000649 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.220964e-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 2 2 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 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 5 15 16 3 4 5 7 6 8 9 19 20 21 22 11 23 24 25 26 27 10 12 10 14 28 13 29 30 31 32 33 17 34 35 36 37 38 39 40 41 42 43 44 18 45 46 47 48 49 1.4839 1.4746 1.474 1.5514 1.5543 1.584 1.5467 1.5238 1.3818 1.5189 1.1086 1.1143 1.1069 1.1094 1.5574 1.1074 1.1062 1.106 1.105 1.1064 1.4788 1.5225 1.368 1.5115 1.0994 1.5453 1.109 1.1087 1.1078 1.1083 1.1012 1.5458 1.1106 1.1106 1.1095 1.1044 1.1089 1.1037 1.1064 1.1198 1.1203 1.1062 1.103 1.5443 1.1091 1.1093 1.1057 1.1065 1.1065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A89 A90 A91 A92 A93 5 5 15 3 3 3 4 4 5 2 2 6 2 2 2 9 9 19 1 1 1 2 2 21 3 3 3 11 11 23 2 2 2 25 25 26 3 3 10 4 4 10 8 8 9 6 6 6 13 13 29 8 8 8 31 31 32 11 11 11 17 17 34 9 9 9 36 36 37 1 1 1 39 39 40 1 1 1 42 42 43 13 13 13 18 18 45 17 17 17 47 47 48 1 1 1 2 2 2 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 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 15 16 16 4 5 7 5 7 7 6 8 8 9 19 20 19 20 20 2 21 22 21 22 22 11 23 24 23 24 24 25 26 27 26 27 27 10 12 12 10 14 14 9 28 28 13 29 30 29 30 30 31 32 33 32 33 33 17 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 18 45 46 45 46 46 47 48 49 48 49 49 114.4701 114.7852 112.4937 110.5381 107.1952 113.6999 108.5102 107.6115 109.1811 119.5244 117.9765 122.426 113.6225 107.2364 109.5969 111.0154 108.6113 106.5172 114.0437 109.7089 110.3239 107.5142 108.3286 106.6214 115.7428 109.5649 109.8536 107.8326 107.7876 105.5547 112.4572 109.0093 111.1568 107.9713 108.0302 108.0745 120.5674 124.6626 114.758 118.0304 118.3498 123.5063 122.5023 117.5325 119.8197 112.4655 109.1436 109.8703 109.8452 108.9924 106.3384 110.0869 111.0752 113.4696 106.5297 107.4239 107.9508 113.3391 109.3496 109.288 109.2313 109.2289 106.1525 110.7522 111.9638 111.6573 108.0073 106.0424 108.1632 109.8237 109.8426 113.5054 108.0211 107.7214 107.7548 113.3155 109.8469 110.1068 107.7131 107.8929 107.7834 112.9744 109.1663 109.1445 109.5863 109.5191 106.225 111.5543 110.9872 110.9521 107.7898 107.8006 107.5859 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 16 16 16 5 5 5 16 16 16 5 5 5 15 15 15 4 4 5 5 7 7 3 3 3 5 5 5 7 7 7 3 3 3 4 4 4 7 7 7 3 3 3 4 4 4 5 5 5 2 2 2 8 8 8 2 2 6 6 2 2 19 19 20 20 3 3 3 23 23 23 24 24 24 3 3 12 12 3 3 3 10 10 10 4 4 14 14 4 4 4 10 10 10 6 6 6 29 29 29 30 30 30 11 11 11 34 34 34 35 35 35 13 13 13 45 45 45 46 46 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 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 5 5 5 5 5 5 15 15 15 15 15 15 16 16 16 16 16 16 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 12 12 12 12 12 12 10 10 10 10 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 2 21 22 2 21 22 39 40 41 39 40 41 42 43 44 42 43 44 6 8 6 8 6 8 9 19 20 9 19 20 9 19 20 1 21 22 1 21 22 1 21 22 25 26 27 25 26 27 25 26 27 11 23 24 11 23 24 10 12 10 12 10 14 10 14 10 14 13 29 30 13 29 30 13 29 30 9 28 9 28 31 32 33 31 32 33 8 28 8 28 36 37 38 36 37 38 17 34 35 17 34 35 17 34 35 18 45 46 18 45 46 18 45 46 47 48 49 47 48 49 47 48 -119.1209 1.5336 118.7081 108.5703 -130.7752 -13.6007 50.5961 169.2619 -70.0428 -176.0136 -57.3479 63.3475 69.3628 -170.1204 -51.5711 -63.8741 56.6426 175.1919 -146.5744 36.4589 95.338 -81.6287 -25.4222 157.6111 -46.462 -169.5216 75.2372 70.8182 -52.2414 -167.4825 -171.1609 65.7795 -49.4616 176.9381 55.0661 -59.8015 57.5393 -64.3327 -179.2002 -59.4796 178.6484 63.7808 61.4528 -178.8435 -59.8183 -175.773 -56.0693 62.9559 -58.1863 61.5174 -179.4574 -80.1289 42.0238 157.5484 96.6973 -141.15 -25.6254 -7.2517 174.076 175.8754 -2.797 28.7873 -154.9483 149.75 -33.9856 -93.4589 82.8055 -177.7326 -55.5645 60.6725 59.1982 -178.6336 -62.3966 -54.32 67.8481 -175.9149 -14.1426 170.255 164.6549 -10.9475 -128.6086 113.6435 -8.1867 52.6502 -65.0976 173.0721 2.2014 177.7065 -173.8556 1.6496 -55.4796 -176.0948 62.4526 120.5655 -0.0497 -121.5023 -179.0978 58.7797 -57.0232 59.1321 -62.9905 -178.7934 -57.0043 -179.1268 65.0703 179.7873 -58.016 57.6921 -58.0243 64.1725 179.8805 57.6798 179.8766 -64.4154 -179.971 59.8061 -59.7582 58.0679 -62.155 178.2807 -58.0862 -178.3092 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 218.1885999999999 AuxInfo=1/0/N:18,14,12,7,15,16,17,13,11,6,10,4,5,9,8,3,2,1/E:(5,6)/CRV:11.3,14.3,15.3,16.3/rA:49NCC3CCCCC3C3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s3;s2;s3;s4;s8s9;s6;s8;s11;s9;s1;s1;s13;s17;s4;s4;s5;s5;s6;s6;s7;s7;s7;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.518801 0.000000 3.817724 1.532471 0.000000 2.995107 1.553636 2.537138 0.000000 1.498400 1.565417 2.470766 2.556850 0.000000 4.641969 2.607654 1.504784 3.889028 3.310184 0.000000 2.973212 1.537450 2.550300 2.492103 2.550408 2.941892 0.000000 4.587389 2.501995 1.353733 2.851912 3.249147 2.495427 3.753749 0.000000 3.839683 2.550482 2.870015 1.500321 3.189683 4.371929 3.841436 2.446039 0.000000 4.525132 2.882316 2.458523 2.469557 3.478020 3.854327 4.291140 1.468111 1.345807 0.000000 4.701265 3.376737 2.511899 4.812915 3.365984 1.537711 3.802067 3.327376 5.194259 4.608165 0.000000 5.975110 3.917442 2.517583 4.321418 4.556814 2.975524 5.023826 1.498657 3.742583 2.502247 3.619193 0.000000 5.920789 4.701105 3.874008 6.180737 4.727374 2.541066 4.758677 4.703923 6.666729 6.064685 1.532674 4.740125 0.000000 4.522076 3.863897 4.359559 2.547606 4.260651 5.862898 5.031917 3.845682 1.493666 2.497167 6.625712 4.985326 8.119219 0.000000 1.493831 3.616038 4.769156 3.665136 2.467824 5.772862 4.363631 5.208476 4.053111 4.793879 5.719507 6.548143 7.024504 4.309703 0.000000 1.493299 3.517267 4.704373 4.304754 2.470546 5.132409 3.462264 5.680573 5.275980 5.859602 4.920172 6.972275 5.845461 6.012111 2.448932 0.000000 6.486171 5.756818 5.047146 7.256752 5.400381 3.906367 5.908838 5.775899 7.661484 7.037939 2.535770 5.751902 1.535325 9.045355 7.427943 6.207055 0.000000 7.834181 7.086981 6.369468 8.606822 6.822437 5.076141 7.036072 7.128029 9.084728 8.452996 3.896269 6.989772 2.535097 10.497247 8.839130 7.405368 1.527183 0.000000 2.530069 2.177507 3.475883 1.109825 2.693939 4.746472 2.798482 3.875862 2.168633 3.351680 5.512299 5.362563 6.859839 2.660704 3.042576 3.854494 7.832232 9.186032 0.000000 3.897049 2.191276 2.938597 1.110280 3.506195 4.126925 2.597112 3.253978 2.126710 2.986152 5.303628 4.591538 6.548800 3.008196 4.672555 5.073383 7.772036 9.030977 1.767578 0.000000 2.170027 2.180160 2.648922 2.785349 1.110866 3.676271 3.495579 2.958505 2.852840 2.944210 3.624879 4.168903 5.095045 3.820093 2.475083 3.278571 5.657327 7.153831 3.012287 3.841814 0.000000 2.184095 2.189676 2.647805 3.512513 1.115389 2.965540 2.822526 3.588666 4.136839 4.168803 2.594963 4.669808 3.823898 5.304304 3.204040 2.502011 4.360863 5.768370 3.743067 4.346901 1.772711 0.000000 4.703868 2.750623 2.165381 4.055219 3.606042 1.107538 2.460688 3.348811 4.857676 4.586559 2.180665 3.958481 2.738521 6.319390 6.011402 5.006161 4.181794 5.163063 4.804743 4.115759 4.241636 3.249491 0.000000 5.691675 3.496550 2.155022 4.553941 4.325941 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4.136351 5.239599 5.013591 5.326591 5.338214 4.553182 6.262682 7.334679 3.176627 2.454775 4.358050 3.810833 2.405967 3.851831 1.790251 1.789914 0.000000 5.260590 3.949763 3.447745 3.488898 4.292007 4.757830 5.423797 2.213269 2.139150 1.099417 5.596866 2.665257 6.965487 2.766349 5.235070 6.643223 8.006403 9.375702 4.272489 3.976244 3.528594 4.983039 5.521699 4.826163 6.072295 5.955622 5.653679 0.000000 5.099785 3.821229 2.833167 5.176706 3.721676 2.188183 4.442586 3.343503 5.394331 4.611445 1.108961 3.423789 2.186650 6.833584 6.007160 5.476251 2.829445 4.267293 5.891017 5.710102 3.746889 3.023729 3.086381 2.545180 3.982627 5.348341 4.944187 5.206684 0.000000 4.182964 3.209341 2.882540 4.755485 3.067990 2.197415 3.290302 3.959835 5.440221 5.078985 1.108713 4.592008 2.175438 6.869592 5.377849 4.218216 2.799329 4.239565 5.247149 5.263992 3.601653 2.161623 2.519581 3.090374 2.538662 4.076973 3.939986 5.924633 1.775047 0.000000 6.190155 4.569485 3.328638 4.920805 4.831672 3.915414 5.894554 2.168789 4.106703 2.748117 4.390781 1.107810 5.466175 5.173106 6.493755 7.281696 6.382061 7.613813 5.865176 5.361030 4.149897 4.989080 4.941190 3.612209 6.140985 6.732515 6.122881 2.524088 3.722643 5.071302 0.000000 6.728446 4.589989 3.260602 4.728866 5.390831 3.739251 5.699937 2.181714 4.064239 2.855949 4.732971 1.108342 5.640180 5.146368 7.215645 7.859238 6.858543 7.940634 5.804711 4.788990 4.959496 5.662218 4.528675 3.155247 6.074209 6.605391 5.600128 2.818290 4.431093 5.526361 1.776043 0.000000 6.315888 4.281948 2.754101 4.991636 4.848382 2.656408 5.255732 2.205917 4.676434 3.489255 3.228758 1.101238 4.020592 6.009855 6.993985 7.200828 5.131552 6.220910 6.017401 5.228144 4.537289 4.769442 3.638310 2.027324 5.308208 6.260869 5.325640 3.741217 2.816180 4.152896 1.780611 1.787035 0.000000 7.088193 5.360502 4.231693 6.696638 5.773610 2.810385 5.439623 4.875004 7.123477 6.341128 2.181442 4.596087 1.110558 8.628026 8.217624 7.286337 2.180339 2.804336 7.510049 6.860744 6.034608 5.081230 3.134684 2.523612 4.799922 6.468744 5.519358 6.958960 2.536995 3.092798 5.201547 5.228241 3.600118 0.000000 6.451593 4.923154 4.243597 6.352992 5.365900 2.795450 4.526033 5.296214 7.135836 6.668006 2.180659 5.503440 1.110579 8.633879 7.761865 6.392601 2.180323 2.801598 6.994947 6.465893 5.936658 4.617377 2.549408 3.048586 3.674733 5.445669 4.613530 7.491664 3.100192 2.537327 6.224850 6.161593 4.704211 1.775655 0.000000 5.101362 4.364976 4.943650 2.861293 4.982733 6.390152 5.297676 4.512709 2.168894 3.264331 7.500734 5.637323 8.899209 1.109460 4.925962 6.496942 10.070021 11.440579 2.926531 2.911330 4.735159 6.051500 6.614853 6.768115 6.338045 5.258319 5.339555 3.544997 7.546219 7.474709 5.916042 5.586447 6.589631 9.131385 9.046471 0.000000 5.328258 4.726302 4.974699 3.545292 4.994795 6.470840 6.015300 4.155639 2.180225 2.682340 7.396114 5.015739 8.854163 1.104446 4.887772 6.799627 9.905732 11.331292 3.801867 3.964200 4.368414 5.993394 6.976262 6.756811 6.915505 6.138634 6.238925 2.447206 7.176670 7.457674 4.967974 5.031243 6.069570 9.012812 9.216157 1.791174 0.000000 4.055692 4.161772 4.948655 2.924958 4.184485 6.457811 5.255055 4.580568 2.179829 3.279143 7.253691 5.802380 8.758422 1.108908 3.477372 5.467660 9.720054 11.187115 2.652763 3.554638 3.780832 5.274347 6.810283 7.013376 6.175009 5.086462 5.652026 3.545731 7.171638 7.051822 5.861316 6.054712 6.727572 9.129875 9.016079 1.772161 1.792495 0.000000 2.120480 3.543396 4.589872 3.159356 2.681584 5.907440 4.546756 4.646263 3.080901 3.858724 6.216996 5.965830 7.730824 3.176457 1.103718 3.402298 8.389905 9.905482 2.642680 4.199033 2.370222 3.621009 6.292171 6.721902 5.155445 4.263715 5.362535 4.381923 6.108291 5.719945 5.953881 6.612811 6.638838 8.330465 8.038728 3.977198 3.808187 2.434278 0.000000 2.122751 4.432164 5.739170 4.244907 3.427020 6.853953 4.933816 6.110458 4.628721 5.511659 6.984438 7.492593 8.391620 4.683456 1.106406 2.689992 8.891581 10.358980 3.403625 5.166271 3.567826 4.127947 7.045843 7.809818 5.400421 4.310575 5.839387 6.134712 7.025805 6.246977 7.553533 8.193948 8.037678 9.158713 8.567854 5.257531 5.429049 3.806538 1.788268 0.000000 2.178431 4.302169 5.250099 4.497207 2.891804 6.290966 5.133484 5.478780 4.575369 5.033568 6.150187 6.661465 7.577785 4.902423 1.119830 2.798286 7.910977 9.424833 4.039556 5.579100 2.655603 3.351932 6.725662 7.192151 5.396621 4.853041 6.141020 5.531442 5.951226 5.468116 6.533712 7.504051 7.138327 8.306297 7.964444 5.756303 5.418114 4.199126 1.795730 1.798276 0.000000 2.175979 4.215111 5.227843 5.074115 2.888846 5.699618 4.301756 6.044002 5.808387 6.193593 5.205774 7.233351 6.321420 6.592720 2.799687 1.120286 6.431018 7.801307 4.669995 5.965440 3.476999 2.605117 5.843828 6.762093 4.065233 3.978769 5.399492 6.987195 5.351550 4.200072 7.378902 8.172925 7.350869 7.283549 6.488703 7.262451 7.332669 6.091270 3.815551 3.137071 2.683936 0.000000 2.122168 4.365445 5.730966 4.811509 3.430565 6.375576 4.157431 6.588008 5.761594 6.508734 6.253621 7.970846 7.390703 6.303667 2.684377 1.106219 7.733079 9.051152 4.081902 5.557470 4.166272 3.608089 6.299605 7.462400 4.215245 3.408244 5.140714 7.373140 6.578271 5.284082 8.240613 8.768292 8.220099 8.336553 7.355173 6.754748 7.198744 5.682805 3.678316 2.446235 3.123496 1.798017 0.000000 2.123019 3.395094 4.575184 4.333092 2.698185 4.900396 2.901251 5.666798 5.458189 5.968023 4.696769 6.961635 5.711142 6.385513 3.403664 1.103027 6.109912 7.382130 3.957757 4.975680 3.700645 2.500297 4.731581 6.006283 2.620091 2.460758 3.924017 6.938914 5.192713 3.694644 7.371643 7.786075 7.022784 6.685655 5.599503 6.837978 7.284789 6.051589 4.227064 3.678849 3.819291 1.797504 1.784860 0.000000 7.026745 6.143732 5.316565 7.617771 5.877121 4.263459 6.353709 5.919489 7.971709 7.210133 2.810265 5.754618 2.178439 9.404993 7.989852 6.934457 1.109134 2.182531 8.228975 8.103768 6.040272 4.905062 4.770144 4.425827 5.547553 7.184717 6.830929 7.752027 2.602577 3.119235 5.954451 6.668668 4.894516 2.533587 3.094083 10.117382 9.756303 9.669969 8.315730 8.927109 7.758698 6.544813 7.996429 6.496467 0.000000 6.380917 5.763667 5.323736 7.315083 5.473915 4.252080 5.589907 6.268353 7.979949 7.496362 2.807471 6.499907 2.178313 9.407432 7.516851 5.985579 1.109346 2.181822 7.759216 7.770376 5.938873 4.419402 4.406895 4.743685 4.607297 6.277706 6.121282 8.230580 3.151112 2.566729 6.863686 7.421036 5.753421 3.094073 2.535001 10.038173 9.941388 9.559482 8.019992 8.316535 7.387806 5.643729 6.964651 5.369869 1.774375 0.000000 8.898979 8.081099 7.383773 9.609703 7.920285 6.098673 7.890843 8.173190 10.184328 9.524260 4.781407 8.026870 3.540123 11.651042 10.004179 8.502331 2.204990 1.105663 10.157666 9.964039 8.286619 6.888197 6.236068 6.212881 6.908022 8.653729 8.242615 10.146798 4.959178 4.926445 8.350558 8.831803 7.075334 3.820824 3.818601 12.272539 12.096255 11.901629 10.464674 10.828394 9.813184 8.108073 9.459572 7.862365 2.530984 2.530166 0.000000 8.983233 7.676810 6.720470 9.120355 7.815250 5.315765 7.567585 7.393098 9.607705 8.832298 4.285261 7.036731 2.843542 11.106912 10.119457 8.846342 2.198459 1.106490 9.825552 9.340404 8.119221 6.910451 5.479701 5.141231 6.705654 8.481363 7.728245 9.407305 4.488279 4.805777 7.460152 7.692789 5.995684 2.618441 3.163206 11.661176 11.492615 11.515710 10.410290 11.016533 10.044004 8.619446 9.862320 8.184425 2.549122 3.108359 1.787281 0.000000 8.482874 7.372816 6.724860 8.866053 7.513323 5.305424 6.933253 7.675710 9.613127 9.067530 4.282232 7.660858 2.842632 11.107489 9.746386 8.117724 2.198022 1.106500 9.431631 9.049471 8.042089 6.571005 5.163470 5.417987 5.944944 7.721737 7.103466 9.806481 4.827967 4.463474 8.207483 8.356346 6.718462 3.166568 2.614475 11.590614 11.649642 11.420952 10.172539 10.523128 9.756976 7.951103 9.039114 7.315178 3.108489 2.547511 1.787413 1.785634 0.000000 0.5304962 0.2279873 0.1798131 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= 235 235 235 236 236 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 14535 NPrTT= 71347 LenC2= 13095 LenP2D= 41120. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 7.99D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 235 236 236 236 236 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -719.608722635310 -719.770982900574 -0.162260265265 -720.079634996023 -0.308652095449 -720.072860437228 0.006774558795 -720.085976085387 -0.013115648158 -720.086454705290 -0.000478619903 -720.086465054444 -0.000010349154 -720.086468204695 -0.000003150251 -720.086347487476 0.000120717219 -720.086347749781 -0.000000262305 -720.086347956784 -0.000000207003 -720.086348225646 -0.000000268863 -720.086348234453 -0.000000008806 -720.086348234879 -0.000000000427 -720.086348234937 -0.000000000058 -720.086348234897 0.000000000040 -720.086348234926 -0.000000000028 -720.086348235 17 7.167385995627e+02 -4.517103205238e+03 1.656993710487e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654482. IVT= 197244 IEndB= 197244 NGot= 939524096 MDV= 507043947 LenX= 507043947 LenY= 506984942 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.28305931e-01 -2.78020520e-01 3.20525391e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 7 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 1 1 1 1 1 1 0.010902628 -0.006321550 0.019691506 -0.002157793 0.003828130 -0.001272365 0.001755574 -0.007669478 -0.017675834 0.003730660 -0.006098237 -0.003387739 -0.005098634 -0.000548258 -0.004703004 0.000323531 0.005421268 -0.006319055 -0.001382134 -0.005882033 0.002468095 -0.006583761 0.014360681 0.007362798 -0.017765541 -0.005028227 0.002802359 0.015494437 0.000260567 0.000168716 0.004076336 -0.002019551 -0.003098003 0.008582439 0.004082661 -0.001745115 -0.000514422 -0.001754613 0.005073393 -0.005397417 0.004338345 0.003822442 -0.007660018 0.002535756 -0.014703696 -0.010729271 0.005062417 -0.013093334 0.000920967 -0.000048302 0.000042196 0.004456635 -0.002723326 0.002940546 0.002128672 0.000341529 0.000919872 0.000983143 0.000748319 -0.002520407 -0.002583291 -0.002471853 -0.001194556 -0.009595620 -0.003991522 -0.000036544 0.001154704 -0.000901938 0.002451822 0.001246846 -0.004403461 0.001509175 0.006144720 -0.004051917 -0.001172014 -0.004141013 -0.002148175 0.001220904 -0.000095874 0.005623273 -0.005249285 -0.004416531 0.006048226 0.005069829 0.000330655 0.001053482 0.000568529 0.007403049 0.003282069 -0.002142098 0.002085709 0.001919980 0.006650250 -0.003079402 0.004694857 0.000400996 0.001884295 0.001459533 0.000932111 0.000771363 0.002183677 0.000563038 -0.000723790 -0.001933317 -0.001092963 -0.004517021 -0.000911545 -0.004839258 0.000551213 0.004114833 0.003140459 -0.003394611 -0.005613160 0.001732815 -0.000192740 0.001449748 0.000984467 -0.001918481 -0.002728321 0.000193114 0.007237550 -0.001766624 0.007667001 0.005761682 -0.000547752 0.009313404 -0.001750904 -0.002558041 0.000226268 0.001279991 -0.000093842 -0.000454808 -0.000409270 0.001342825 0.000224296 -0.001197284 -0.000867299 -0.000560820 0.004709387 -0.003351826 0.004243996 0.002471076 0.006201396 -0.001552821 -0.001082439 -0.003919404 -0.005570680 0.019691506 0.005211076 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -720.098873178323 -720.098886042941 -0.000012864618 -720.098886026005 0.000000016936 -720.098886054286 -0.000000028281 -720.098886058234 -0.000000003948 -720.098886058851 -0.000000000618 -720.098886058830 0.000000000022 -720.098886058858 -0.000000000028 -720.098886059 8 7.160533804877e+02 -4.476505204062e+03 1.637098617409e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654482. IVT= 197244 IEndB= 197244 NGot= 939524096 MDV= 507043947 LenX= 507043947 LenY= 506984942 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 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 -13.980071 -9.904404 -9.904251 -9.902483 -9.899828 -9.895925 -9.891035 -9.886640 -9.885815 -9.884063 -9.883719 -9.883324 -9.882631 -9.878987 -9.878684 -9.877342 -9.877304 -9.869489 -0.824572 -0.761455 -0.719950 -0.699989 -0.695209 -0.667035 -0.630355 -0.620783 -0.616096 -0.614485 -0.595376 -0.575916 -0.536100 -0.524675 -0.508512 -0.486796 -0.478558 -0.429371 -0.417873 -0.413206 -0.411086 -0.405639 -0.398716 -0.378479 -0.372647 -0.368622 -0.367373 -0.359034 -0.353307 -0.350144 -0.348396 -0.341989 -0.338017 -0.337145 -0.331092 -0.324744 -0.318205 -0.315394 -0.309716 -0.306647 -0.299643 -0.294399 -0.284296 -0.282464 -0.279668 -0.274447 -0.269761 -0.259072 -0.245120 -0.234076 -0.162159 -0.147709 -0.037405 0.046753 0.071426 0.079153 0.088647 0.093572 0.099299 0.104596 0.109328 0.113314 0.114047 0.119685 0.125663 0.128292 0.134053 0.138319 0.141048 0.145530 0.149462 0.154911 0.157955 0.160645 0.161771 0.167509 0.170374 0.173659 0.174898 0.181447 0.182681 0.185099 0.188098 0.191652 0.195748 0.203250 0.206779 0.210940 0.213944 0.219322 0.221976 0.229513 0.230976 0.234274 0.236981 0.244358 0.245866 0.251011 0.255822 0.258805 0.267345 0.273922 0.278562 0.282987 0.290845 0.295482 0.306715 0.315537 0.318210 0.321322 0.324629 0.335253 0.339560 0.344031 0.354110 0.356172 0.364210 0.367674 0.376771 0.385327 0.387404 0.390298 0.399868 0.406405 0.411223 0.424822 0.431029 0.436935 0.442061 0.455232 0.463599 0.475705 0.481493 0.486725 0.493362 0.505908 0.509010 0.520706 0.544014 0.546300 0.554837 0.571937 0.575552 0.588007 0.608580 0.611111 0.638757 0.659915 0.678278 0.701734 0.717847 0.738046 0.768091 0.792615 0.826703 0.838319 0.857231 0.870364 0.894050 0.903630 0.918638 0.927649 0.931608 0.950266 0.963800 0.971088 0.983409 0.989765 1.007845 1.013230 1.018479 1.033425 1.050881 1.055633 1.071364 1.083010 1.085736 1.090420 1.095849 1.106091 1.114135 1.132524 1.137160 1.148144 1.154486 1.164586 1.181048 1.185161 1.193541 1.197283 1.199350 1.232963 1.247380 1.260941 1.275117 1.289898 1.307813 1.324416 1.342238 1.352811 1.381253 1.405006 1.433371 1.494757 1.511168 1.569584 22.407543 22.521635 22.544292 22.559964 22.605194 22.608327 22.616363 22.644884 22.646893 22.654661 22.660708 22.688358 22.700040 22.716980 22.742835 22.761651 22.822733 31.548868 22.050119 15.957803 15.957787 15.957538 15.959047 15.956087 15.955507 15.955458 15.958893 15.958040 15.956010 15.958076 15.956399 15.955889 15.954026 15.955588 15.957735 15.955775 1.735041 1.404428 1.340717 1.428849 1.426923 1.393467 1.410350 1.431769 1.411643 1.377276 1.434668 1.490833 1.423203 1.470301 1.198296 1.413867 1.384312 0.923476 1.068994 1.037321 1.041609 1.096654 1.028031 1.152694 1.024804 1.027739 1.034510 1.011756 1.119242 1.058129 1.061429 1.044817 1.101636 1.152677 1.127665 1.222549 1.158708 1.157696 1.164668 1.167489 1.275127 1.209431 1.268955 1.208049 1.223666 1.257851 1.075835 1.416735 1.463618 1.185275 1.344075 1.622060 1.434088 1.420484 1.093821 1.031380 0.956737 1.112714 1.104074 1.101213 1.075441 1.121488 1.248341 1.122965 1.056948 1.166497 1.029300 1.013733 1.192938 1.004883 1.056391 1.068673 1.091318 1.237653 0.975409 1.050491 1.007554 1.182987 1.292059 1.020448 0.935829 1.168617 1.133963 1.270336 1.175288 1.244949 1.070080 1.157616 1.236536 1.222962 1.353856 1.441371 1.357562 1.449968 1.631342 1.310127 1.535553 1.294954 1.374965 1.135804 1.456750 1.343396 1.312786 1.284863 1.346078 1.465979 1.432686 1.320441 1.498734 1.311671 1.647442 1.927566 1.539730 1.530898 1.678184 1.469172 1.901857 1.782059 1.928328 1.851570 1.886424 2.330473 1.729540 2.369102 2.048780 1.977378 2.337490 2.203081 2.171117 2.262064 2.136588 2.228213 1.981042 2.154809 1.916520 2.262413 1.962659 2.184617 1.942502 2.052658 2.107643 2.273910 2.210653 2.074579 2.114960 2.157294 2.159491 1.972484 2.186465 2.342355 1.794666 2.284431 2.313194 2.379372 2.330901 2.726149 2.497659 3.027272 2.936291 2.794768 2.926934 2.789074 2.794923 2.974638 3.080327 2.879437 3.004559 2.915090 2.650988 2.824171 2.756888 2.667549 2.796912 2.741700 2.725635 2.651826 2.588657 2.655962 2.741820 2.695831 2.690887 2.845453 2.688049 2.651832 2.708762 2.647613 2.675177 2.792957 2.583357 2.612491 2.734723 2.703225 2.854101 2.740140 2.792073 2.663092 2.678579 2.747196 2.811570 2.882287 2.932323 2.814478 2.944452 3.448472 3.405156 3.207466 57.411961 57.409868 57.393598 57.408989 57.396914 57.408712 57.402131 57.390266 57.390723 57.390952 57.388741 57.383181 57.401854 57.390187 57.399305 57.401781 57.395570 80.071025 7.160533804877D+02 PT6844.900S 2017-12-19T17:07:37.000+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 48 49 N 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 H H H H H H -0.106041 0.311960 0.352409 -0.642868 -0.474397 -0.655143 -0.859663 0.186047 0.486954 -0.577576 -0.365434 -0.837704 -0.354245 -0.859192 -0.651816 -0.655512 -0.365428 -0.710313 0.240471 0.216319 0.244325 0.206106 0.232118 0.207273 0.207760 0.246707 0.224217 0.241178 0.215240 0.185677 0.230157 0.227226 0.220811 0.193071 0.193402 0.226473 0.230145 0.220113 0.234764 0.223521 0.201734 0.199926 0.225301 0.241110 0.199637 0.196949 0.218509 0.214043 0.213675 0.00000 -9.89592 -9.89104 -9.88664 -9.88581 -9.88406 -9.88372 -9.88332 -9.88263 -9.87899 -9.87868 -9.87734 -9.87730 -9.86949 -0.82457 -0.76146 -0.71995 -0.69999 -0.69521 -0.66703 -0.63035 -0.62078 -0.61610 -0.61449 -0.59538 -0.57592 -0.53610 -0.52467 -0.50851 -0.48680 -0.47856 -0.42937 -0.41787 -0.41321 -0.41109 -0.40564 -0.39872 -0.37848 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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 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 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1S 2S 49 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 N 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 H H H H H H -0.096671 0.261322 0.352456 -0.609874 -0.466753 -0.620400 -0.837997 0.173934 0.442054 -0.530427 -0.379847 -0.836866 -0.336156 -0.844390 -0.643180 -0.646460 -0.362812 -0.696535 0.236461 0.213765 0.246902 0.215424 0.222824 0.206250 0.208479 0.239956 0.215180 0.224120 0.205613 0.186446 0.223997 0.230536 0.225179 0.186893 0.187924 0.224943 0.227768 0.219313 0.238206 0.218418 0.193312 0.192318 0.220560 0.239676 0.197267 0.195021 0.215562 0.210184 0.210105 0.00000 2.02055718e-02 -2.02563411e-01 2.18222575e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0514 -0.5149 0.5547 0.7585 -111.9658 -111.6321 -114.9347 0.7997 -1.6972 0.6621 0.8784 1.2121 -2.0905 0.7997 -1.6972 0.6621 -51.2050 15.0914 1.5851 -12.4092 10.7052 8.1447 -10.7469 8.9639 9.7368 2.2632 -5948.9955 -2309.3676 -733.7770 166.5994 267.7929 179.4219 19.2487 258.9069 5.2229 -1347.9090 -1105.1806 -513.8058 -8.8669 64.7178 40.4021 0 -720.0988861 3.297E-9 8.689E-6 0.6530605,0.9011745,-1.554235,0.594542,-1.2618235,0.4922299 C01 [X(C17H31N1)] 0.0202056 -0.2025634 0.2182226 @ 0.000016848 0.000021668 -0.000001619 0.000001179 0.000028631 -0.000010659 -0.000017521 0.000003086 0.000009095 0.000017046 0.000009490 0.000016256 -0.000017623 -0.000030999 0.000014069 0.000013113 -0.000007094 0.000014594 0.000001230 -0.000004325 -0.000000176 0.000044884 -0.000013862 -0.000026490 0.000008564 0.000002082 -0.000009708 -0.000024735 -0.000003442 0.000012204 -0.000014010 -0.000000038 -0.000022797 -0.000012539 -0.000005749 0.000003611 -0.000001877 0.000004482 -0.000001077 -0.000004047 -0.000001076 -0.000007694 -0.000006192 -0.000002953 0.000004701 0.000008805 -0.000009166 0.000005393 0.000010283 0.000001227 0.000000036 -0.000007779 0.000003416 0.000005106 -0.000004968 -0.000004976 -0.000006460 -0.000004988 -0.000004289 -0.000007411 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0.000002324 0.000001240 0.000002970 0.000001777 0.000001968 0.000002735 0.000001618 218.1885999999999 AuxInfo=1/0/N:18,14,12,7,15,16,17,13,11,6,10,4,5,9,8,3,2,1/E:(5,6)/CRV:11.3,14.3,15.3,16.3/rA:49NCC3CCCCC3C3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s3;s2;s3;s4;s8s9;s6;s8;s11;s9;s1;s1;s13;s17;s4;s4;s5;s5;s6;s6;s7;s7;s7;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000233422 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C17H31N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 218.1885999999999 0 1 AuxInfo=1/0/N:18,14,12,7,15,16,17,13,11,6,10,4,5,9,8,3,2,1/E:(5,6)/CRV:11.3,14.3,15.3,16.3/rA:49NCC3CCCCC3C3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s3;s2;s3;s4;s8s9;s6;s8;s11;s9;s1;s1;s13;s17;s4;s4;s5;s5;s6;s6;s7;s7;s7;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21170.inp" -scrdir="/scratch/" chk=000233422-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000233422 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 14 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 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 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 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 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| 0.000343 0.000081 0.062779 0.024798 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.849147e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1403.2543295262 242 556 242 70 70 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 49 49 49 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 0 218.1885999999999 AuxInfo=1/0/N:18,14,12,7,15,16,17,13,11,6,10,4,5,9,8,3,2,1/E:(5,6)/CRV:11.3,14.3,15.3,16.3/rA:49NCC3CCCCC3C3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s3;s2;s3;s4;s8s9;s6;s8;s11;s9;s1;s1;s13;s17;s4;s4;s5;s5;s6;s6;s7;s7;s7;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.574214 0.000000 3.879695 1.551391 0.000000 3.009697 1.554278 2.552352 0.000000 1.483908 1.584042 2.523686 2.547201 0.000000 4.819291 2.656846 1.523826 3.899599 3.478167 0.000000 3.038505 1.546687 2.593841 2.502544 2.551736 2.986913 0.000000 4.551037 2.515453 1.381811 2.878371 3.218553 2.547465 3.827623 0.000000 3.763037 2.571969 2.931029 1.518947 3.150550 4.442452 3.884080 2.496450 0.000000 4.403102 2.868125 2.484861 2.476216 3.386874 3.905209 4.326526 1.478780 1.368006 0.000000 4.926332 3.454121 2.609439 4.914107 3.622201 1.557426 3.717476 3.515787 5.423594 4.832982 0.000000 5.949392 3.963812 2.572993 4.371860 4.548360 3.065608 5.149725 1.522463 3.801264 2.527921 3.841525 0.000000 6.307706 4.837948 3.966806 6.290506 5.095483 2.579350 4.783224 4.839124 6.869893 6.241350 1.545346 4.879932 0.000000 4.494629 3.925129 4.442328 2.602399 4.283301 5.952295 5.093574 3.905352 1.511550 2.537558 6.910948 5.036944 8.373402 0.000000 1.474575 3.645790 4.813559 3.630439 2.487787 5.946623 4.390333 5.129306 3.900412 4.607577 6.046337 6.465057 7.497284 4.197453 0.000000 1.474006 3.558626 4.799418 4.273771 2.491703 5.383078 3.485512 5.687349 5.192199 5.761810 5.181858 7.012029 6.353320 5.950076 2.451566 0.000000 6.899171 5.914301 5.190853 7.431188 5.810546 3.968556 5.863462 6.006610 7.979558 7.341411 2.582731 5.999972 1.545836 9.448873 8.015994 6.706119 0.000000 8.350273 7.282977 6.516924 8.787062 7.295400 5.155613 7.071750 7.330856 9.382657 8.723084 3.961291 7.188567 2.576447 10.872223 9.514628 8.068612 1.544308 0.000000 2.531182 2.160056 3.485286 1.108576 2.668512 4.757164 2.745824 3.894228 2.178043 3.352371 5.602917 5.404058 6.984739 2.738057 3.020190 3.762719 8.016015 9.392269 0.000000 3.958809 2.195262 2.923612 1.114284 3.513712 4.069404 2.646558 3.280898 2.151549 3.010768 5.312500 4.647675 6.541210 3.041887 4.663187 5.085968 7.816609 9.066949 1.781277 0.000000 2.129548 2.188526 2.676444 2.783826 1.106868 3.818400 3.494777 2.875134 2.804590 2.809404 3.952576 4.089326 5.487806 3.855992 2.486367 3.290036 6.164722 7.689378 3.026886 3.839326 0.000000 2.139205 2.201155 2.730348 3.503187 1.109362 3.208742 2.800445 3.598090 4.126125 4.117644 2.901612 4.711763 4.294164 5.342091 3.221075 2.520466 4.830397 6.323330 3.696339 4.354187 1.777168 0.000000 4.981396 2.808843 2.163012 4.011639 3.843334 1.107416 2.547321 3.360268 4.860324 4.577299 2.169860 4.014853 2.791857 6.329323 6.255189 5.393454 4.227660 5.248231 4.774445 3.971479 4.425270 3.598968 0.000000 5.830413 3.549340 2.165767 4.567937 4.444050 1.106159 3.952713 2.688215 4.887034 4.135242 2.168349 2.667574 2.752032 6.368933 6.871530 6.468994 4.209962 5.215173 5.536576 4.600350 4.616889 4.222846 1.762649 0.000000 3.373089 2.218665 2.897821 3.494365 2.805182 2.784835 1.106028 4.255721 4.760648 5.001284 3.121676 5.413419 4.006359 6.045783 4.822698 3.434733 4.963114 6.125496 3.739292 3.710186 3.807513 2.600909 2.256760 3.821540 0.000000 2.680954 2.174077 3.532540 2.684734 2.780211 4.070184 1.104991 4.648194 4.157713 4.875349 4.670252 6.062570 5.737541 5.123659 3.993433 2.986077 6.690093 7.901140 2.462864 2.879140 3.782278 3.175108 3.633987 5.050541 1.788427 0.000000 4.062299 2.202654 2.865598 2.776277 3.531828 3.094060 1.106419 4.024069 4.144628 4.570120 4.136351 5.239599 5.013592 5.326591 5.338213 4.553181 6.262682 7.334679 3.176627 2.454775 4.358050 3.810833 2.405968 3.851831 1.790251 1.789914 0.000000 5.260589 3.949762 3.447744 3.488897 4.292006 4.757829 5.423796 2.213269 2.139150 1.099417 5.596866 2.665257 6.965487 2.766349 5.235070 6.643223 8.006403 9.375702 4.272489 3.976244 3.528593 4.983038 5.521699 4.826163 6.072295 5.955622 5.653678 0.000000 5.099785 3.821229 2.833167 5.176705 3.721676 2.188182 4.442585 3.343502 5.394330 4.611445 1.108960 3.423789 2.186650 6.833583 6.007159 5.476251 2.829445 4.267293 5.891017 5.710102 3.746889 3.023729 3.086380 2.545180 3.982627 5.348341 4.944187 5.206683 0.000000 4.182964 3.209341 2.882540 4.755485 3.067991 2.197414 3.290302 3.959835 5.440221 5.078985 1.108713 4.592008 2.175438 6.869592 5.377849 4.218217 2.799329 4.239565 5.247149 5.263992 3.601654 2.161623 2.519581 3.090374 2.538662 4.076973 3.939985 5.924632 1.775047 0.000000 6.190155 4.569485 3.328638 4.920804 4.831672 3.915414 5.894554 2.168789 4.106703 2.748117 4.390781 1.107810 5.466175 5.173106 6.493755 7.281696 6.382061 7.613814 5.865176 5.361030 4.149897 4.989080 4.941190 3.612209 6.140985 6.732515 6.122881 2.524088 3.722643 5.071303 0.000000 6.728446 4.589989 3.260602 4.728865 5.390831 3.739251 5.699936 2.181714 4.064239 2.855949 4.732971 1.108342 5.640180 5.146368 7.215645 7.859238 6.858542 7.940634 5.804711 4.788991 4.959496 5.662218 4.528675 3.155247 6.074209 6.605391 5.600128 2.818291 4.431093 5.526360 1.776044 0.000000 6.315887 4.281948 2.754101 4.991635 4.848382 2.656408 5.255732 2.205916 4.676434 3.489256 3.228758 1.101238 4.020593 6.009855 6.993985 7.200828 5.131552 6.220910 6.017401 5.228145 4.537289 4.769442 3.638311 2.027325 5.308208 6.260869 5.325640 3.741217 2.816180 4.152896 1.780611 1.787035 0.000000 7.088193 5.360501 4.231692 6.696637 5.773610 2.810384 5.439623 4.875004 7.123477 6.341128 2.181441 4.596087 1.110557 8.628026 8.217623 7.286337 2.180339 2.804336 7.510049 6.860744 6.034608 5.081230 3.134684 2.523611 4.799922 6.468744 5.519357 6.958960 2.536995 3.092798 5.201547 5.228241 3.600118 0.000000 6.451593 4.923154 4.243597 6.352991 5.365900 2.795449 4.526032 5.296213 7.135835 6.668006 2.180659 5.503440 1.110578 8.633879 7.761865 6.392601 2.180323 2.801599 6.994947 6.465893 5.936658 4.617377 2.549407 3.048585 3.674733 5.445669 4.613529 7.491663 3.100192 2.537326 6.224850 6.161593 4.704210 1.775655 0.000000 5.101363 4.364976 4.943651 2.861294 4.982733 6.390153 5.297677 4.512709 2.168894 3.264332 7.500734 5.637323 8.899210 1.109460 4.925963 6.496943 10.070021 11.440580 2.926532 2.911330 4.735159 6.051500 6.614853 6.768116 6.338045 5.258319 5.339556 3.544997 7.546219 7.474709 5.916042 5.586447 6.589631 9.131385 9.046471 0.000000 5.328258 4.726302 4.974699 3.545292 4.994794 6.470840 6.015300 4.155639 2.180226 2.682340 7.396114 5.015739 8.854163 1.104446 4.887772 6.799627 9.905731 11.331292 3.801867 3.964199 4.368413 5.993393 6.976262 6.756811 6.915504 6.138634 6.238925 2.447205 7.176670 7.457674 4.967974 5.031244 6.069570 9.012812 9.216156 1.791174 0.000000 4.055692 4.161772 4.948655 2.924958 4.184485 6.457812 5.255055 4.580568 2.179830 3.279143 7.253691 5.802380 8.758423 1.108909 3.477373 5.467661 9.720054 11.187116 2.652763 3.554638 3.780832 5.274347 6.810284 7.013377 6.175009 5.086462 5.652026 3.545731 7.171638 7.051823 5.861316 6.054713 6.727572 9.129875 9.016079 1.772162 1.792495 0.000000 2.120480 3.543396 4.589871 3.159356 2.681583 5.907440 4.546756 4.646263 3.080901 3.858723 6.216996 5.965830 7.730824 3.176457 1.103718 3.402298 8.389904 9.905482 2.642680 4.199032 2.370221 3.621008 6.292171 6.721902 5.155445 4.263714 5.362534 4.381923 6.108291 5.719945 5.953880 6.612811 6.638837 8.330465 8.038727 3.977199 3.808187 2.434278 0.000000 2.122752 4.432164 5.739170 4.244908 3.427021 6.853953 4.933816 6.110458 4.628721 5.511659 6.984438 7.492594 8.391621 4.683456 1.106406 2.689992 8.891581 10.358981 3.403624 5.166270 3.567826 4.127947 7.045843 7.809818 5.400421 4.310575 5.839387 6.134712 7.025805 6.246978 7.553534 8.193949 8.037679 9.158713 8.567854 5.257531 5.429049 3.806539 1.788268 0.000000 2.178431 4.302169 5.250099 4.497208 2.891804 6.290965 5.133484 5.478780 4.575369 5.033568 6.150186 6.661466 7.577785 4.902424 1.119830 2.798286 7.910977 9.424833 4.039556 5.579100 2.655603 3.351931 6.725662 7.192151 5.396621 4.853041 6.141019 5.531442 5.951225 5.468116 6.533712 7.504051 7.138327 8.306297 7.964443 5.756304 5.418114 4.199127 1.795730 1.798276 0.000000 2.175979 4.215111 5.227842 5.074115 2.888847 5.699619 4.301757 6.044002 5.808386 6.193593 5.205774 7.233351 6.321420 6.592720 2.799686 1.120286 6.431019 7.801308 4.669995 5.965440 3.476999 2.605117 5.843828 6.762094 4.065233 3.978769 5.399492 6.987194 5.351550 4.200073 7.378902 8.172925 7.350868 7.283549 6.488703 7.262451 7.332669 6.091270 3.815550 3.137071 2.683934 0.000000 2.122169 4.365446 5.730966 4.811510 3.430566 6.375576 4.157431 6.588009 5.761594 6.508734 6.253621 7.970846 7.390703 6.303667 2.684377 1.106220 7.733079 9.051153 4.081902 5.557470 4.166272 3.608089 6.299606 7.462401 4.215246 3.408244 5.140715 7.373140 6.578271 5.284083 8.240613 8.768292 8.220100 8.336553 7.355173 6.754749 7.198744 5.682806 3.678316 2.446235 3.123496 1.798017 0.000000 2.123019 3.395094 4.575185 4.333092 2.698186 4.900397 2.901252 5.666799 5.458189 5.968024 4.696769 6.961636 5.711143 6.385514 3.403664 1.103026 6.109913 7.382132 3.957756 4.975680 3.700646 2.500298 4.731582 6.006284 2.620092 2.460758 3.924017 6.938914 5.192714 3.694645 7.371644 7.786075 7.022785 6.685656 5.599503 6.837979 7.284789 6.051589 4.227064 3.678849 3.819291 1.797505 1.784860 0.000000 7.026744 6.143732 5.316565 7.617770 5.877121 4.263459 6.353709 5.919488 7.971709 7.210133 2.810265 5.754618 2.178439 9.404993 7.989851 6.934457 1.109135 2.182532 8.228974 8.103768 6.040272 4.905062 4.770144 4.425827 5.547553 7.184717 6.830929 7.752027 2.602577 3.119234 5.954451 6.668668 4.894515 2.533588 3.094083 10.117382 9.756302 9.669969 8.315729 8.927110 7.758698 6.544813 7.996429 6.496467 0.000000 6.380916 5.763667 5.323736 7.315083 5.473915 4.252079 5.589907 6.268353 7.979949 7.496362 2.807471 6.499906 2.178313 9.407432 7.516850 5.985579 1.109346 2.181823 7.759216 7.770376 5.938874 4.419402 4.406894 4.743684 4.607297 6.277706 6.121282 8.230579 3.151112 2.566729 6.863686 7.421036 5.753421 3.094073 2.535001 10.038173 9.941387 9.559482 8.019992 8.316535 7.387805 5.643729 6.964651 5.369870 1.774375 0.000000 8.898979 8.081099 7.383773 9.609703 7.920285 6.098673 7.890843 8.173190 10.184328 9.524260 4.781408 8.026871 3.540123 11.651043 10.004179 8.502330 2.204990 1.105663 10.157667 9.964039 8.286620 6.888198 6.236068 6.212881 6.908022 8.653730 8.242615 10.146798 4.959178 4.926445 8.350558 8.831803 7.075334 3.820825 3.818602 12.272539 12.096255 11.901630 10.464674 10.828394 9.813184 8.108073 9.459572 7.862366 2.530985 2.530167 0.000000 8.983233 7.676810 6.720471 9.120355 7.815250 5.315765 7.567585 7.393098 9.607705 8.832298 4.285261 7.036731 2.843542 11.106913 10.119457 8.846341 2.198459 1.106489 9.825552 9.340405 8.119222 6.910452 5.479701 5.141232 6.705655 8.481364 7.728245 9.407306 4.488280 4.805777 7.460152 7.692790 5.995685 2.618442 3.163206 11.661177 11.492615 11.515711 10.410290 11.016533 10.044003 8.619447 9.862320 8.184425 2.549122 3.108359 1.787280 0.000000 8.482873 7.372815 6.724860 8.866053 7.513323 5.305424 6.933253 7.675710 9.613127 9.067530 4.282232 7.660858 2.842632 11.107489 9.746386 8.117723 2.198022 1.106500 9.431631 9.049472 8.042089 6.571005 5.163470 5.417987 5.944945 7.721737 7.103466 9.806480 4.827967 4.463474 8.207483 8.356346 6.718462 3.166568 2.614476 11.590615 11.649641 11.420953 10.172538 10.523128 9.756975 7.951103 9.039113 7.315178 3.108489 2.547511 1.787412 1.785634 0.000000 C17H31N 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 0 218.1885999999999 AuxInfo=1/0/N:18,14,12,7,15,16,17,13,11,6,10,4,5,9,8,3,2,1/E:(5,6)/CRV:11.3,14.3,15.3,16.3/rA:49NCC3CCCCC3C3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s3;s2;s3;s4;s8s9;s6;s8;s11;s9;s1;s1;s13;s17;s4;s4;s5;s5;s6;s6;s7;s7;s7;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5304962 0.2279873 0.1798131 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= 14535 NPrTT= 71347 LenC2= 13095 LenP2D= 41120. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 7.99D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 236 236 236 236 236 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -719.643734534439 -719.796272467019 -0.152537932580 -720.090718364120 -0.294445897101 -720.083602276785 0.007116087336 -720.097847697087 -0.014245420302 -720.098626388423 -0.000778691336 -720.098640560212 -0.000014171790 -720.098644008926 -0.000003448714 -720.098867669508 -0.000223660581 -720.098867719951 -0.000000050444 -720.098868128029 -0.000000408078 -720.098868379753 -0.000000251724 -720.098868391004 -0.000000011251 -720.098868391204 -0.000000000200 -720.098868391344 -0.000000000140 -720.098868391361 -0.000000000017 -720.098868391 16 7.160533367736e+02 -4.476505085082e+03 1.637098550391e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654894. IVT= 197656 IEndB= 197656 NGot= 939524096 MDV= 507043535 LenX= 507043535 LenY= 506984530 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= 29403 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523360 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439471325. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 3.27D+02 1.20D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 1.30D+02 3.51D+00. 147 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 1.47D-01 2.79D-02. 147 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 2.71D-05 5.06D-04. 56 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 1.25D-09 2.51D-06. 3 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 6.79D-14 1.30D-08. 1 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 1.82D-16 1.07D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 648 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 235.892 2.891 195.606 3.174 9.670 155.700 362.752 2.475 319.807 4.220 33.030 277.099 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4735.700S 2017-12-19T17:27:35.000+01:00 -13.98007 -9.90440 -9.90425 -9.90249 -9.89983 -9.89592 -9.89104 -9.88665 -9.88582 -9.88407 -9.88372 -9.88333 -9.88263 -9.87898 -9.87868 -9.87735 -9.87730 -9.86950 -0.82457 -0.76146 -0.71995 -0.69999 -0.69521 -0.66703 -0.63035 -0.62078 -0.61610 -0.61449 -0.59538 -0.57592 -0.53610 -0.52468 -0.50851 -0.48680 -0.47856 -0.42937 -0.41787 -0.41321 -0.41109 -0.40564 -0.39871 -0.37848 -0.37265 -0.36863 -0.36737 -0.35903 -0.35331 -0.35014 -0.34840 -0.34199 -0.33802 -0.33714 -0.33109 -0.32474 -0.31821 -0.31539 -0.30972 -0.30665 -0.29964 -0.29440 -0.28430 -0.28247 -0.27967 -0.27445 -0.26976 -0.25907 -0.24512 -0.23408 -0.16216 -0.14771 -0.03740 0.04676 0.07142 0.07915 0.08865 0.09358 0.09930 0.10459 0.10932 0.11331 0.11405 0.11969 0.12565 0.12829 0.13405 0.13832 0.14104 0.14553 0.14946 0.15491 0.15796 0.16065 0.16177 0.16751 0.17038 0.17366 0.17490 0.18145 0.18268 0.18510 0.18809 0.19165 0.19574 0.20324 0.20678 0.21094 0.21395 0.21932 0.22198 0.22950 0.23097 0.23427 0.23698 0.24436 0.24586 0.25100 0.25582 0.25880 0.26734 0.27392 0.27856 0.28299 0.29084 0.29548 0.30671 0.31554 0.31820 0.32132 0.32463 0.33525 0.33955 0.34403 0.35411 0.35615 0.36421 0.36766 0.37674 0.38532 0.38740 0.39030 0.39986 0.40640 0.41121 0.42482 0.43103 0.43693 0.44206 0.45523 0.46360 0.47570 0.48149 0.48669 0.49336 0.50591 0.50902 0.52074 0.54402 0.54630 0.55484 0.57194 0.57555 0.58798 0.60861 0.61110 0.63879 0.65989 0.67828 0.70173 0.71784 0.73805 0.76809 0.79259 0.82672 0.83832 0.85722 0.87037 0.89405 0.90362 0.91863 0.92765 0.93160 0.95027 0.96380 0.97108 0.98340 0.98977 1.00784 1.01322 1.01849 1.03342 1.05088 1.05564 1.07136 1.08301 1.08573 1.09042 1.09586 1.10608 1.11413 1.13252 1.13716 1.14815 1.15447 1.16459 1.18105 1.18516 1.19354 1.19728 1.19935 1.23296 1.24738 1.26094 1.27512 1.28990 1.30781 1.32441 1.34223 1.35281 1.38125 1.40502 1.43335 1.49475 1.51115 1.56958 22.40754 22.52164 22.54430 22.55996 22.60520 22.60832 22.61636 22.64488 22.64690 22.65466 22.66071 22.68836 22.70004 22.71698 22.74283 22.76165 22.82273 31.54887 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 49 N 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 H H H H H H -0.096696 0.261332 0.352400 -0.610348 -0.466861 -0.620221 -0.838035 0.174373 0.442281 -0.530540 -0.380029 -0.836928 -0.336172 -0.844404 -0.643101 -0.646436 -0.362812 -0.696520 0.236519 0.213839 0.246958 0.215447 0.222769 0.206210 0.208467 0.239958 0.215196 0.224150 0.205659 0.186482 0.223995 0.230516 0.225170 0.186902 0.187925 0.224928 0.227766 0.219304 0.238176 0.218404 0.193301 0.192319 0.220568 0.239663 0.197263 0.195015 0.215564 0.210181 0.210102 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 N C C C C C C C C C C C C C C C C C -0.096696 0.261332 0.352400 -0.159989 -0.004456 -0.191242 -0.174413 0.174373 0.442281 -0.306389 0.012111 -0.157247 0.038655 -0.172405 0.006780 0.006115 0.029466 -0.060674 0.00000 1.40787069e-02 2.06683784e-01 -2.14653178e-01 2.35891502e+02 2.89053285e+00 1.95606481e+02 3.17422573e+00 9.66975468e+00 1.55700077e+02 -9.7327 -0.0006 -0.0005 0.0001 6.8507 9.3248 23.5969 40.4555 49.9860 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.0583 40.4152 49.9031 63.7421 67.1748 79.6976 85.5976 93.0731 122.4272 132.3835 135.3000 162.1200 177.3640 194.2713 218.3283 226.2500 230.2595 235.1447 253.5953 270.0357 288.5893 310.0490 318.0875 330.9083 376.8877 382.2214 398.3631 417.8602 430.9203 441.3035 460.4056 471.4387 512.0208 540.1455 591.1896 647.1299 724.5116 734.3833 751.6562 783.6346 825.0792 832.6368 854.7943 878.2434 884.0195 892.0192 901.8871 956.1212 958.5898 967.1713 989.8292 996.9642 1017.9026 1030.5590 1034.5394 1036.8480 1039.1401 1039.4643 1074.2681 1085.6701 1093.7746 1100.9637 1108.3319 1125.8674 1131.6024 1146.7443 1179.1779 1197.4721 1214.9825 1221.6146 1231.7922 1240.2123 1258.6468 1268.5699 1273.3491 1284.0290 1289.5433 1296.7346 1324.8550 1328.8297 1336.1054 1346.1585 1349.9084 1369.1397 1375.7141 1388.4521 1390.8448 1393.1367 1418.9294 1436.2382 1441.8785 1455.3372 1458.1770 1461.0913 1463.8236 1465.4925 1466.9603 1468.0076 1469.8518 1473.9257 1475.0542 1477.0151 1478.0756 1479.9039 1485.4080 1487.1788 1493.6141 1505.2648 1608.4136 1666.5972 2847.0659 2858.6960 2922.3144 2949.6443 2950.2396 2960.0349 2963.4238 2964.3919 2969.9585 2970.7176 2971.6294 2986.4808 2989.4979 3004.5967 3010.2234 3010.7199 3014.6496 3015.7690 3025.6486 3028.8106 3030.4767 3045.6178 3061.5896 3068.2632 3070.5651 3070.9316 3072.6968 3076.5780 3083.2204 3091.9592 3097.6152 3.2209 3.2689 1.6594 1.8226 1.4827 2.6079 2.6909 2.6007 2.3691 2.3211 2.5740 1.2170 2.8856 1.9796 2.7530 1.1277 1.1128 1.2773 2.3173 2.1675 2.0276 2.5402 1.7754 2.1276 2.5286 2.3383 2.2710 2.7381 2.6536 1.8443 3.0839 3.2163 3.3403 3.1293 3.1814 3.7119 1.1023 2.1552 1.4322 3.2439 1.6234 2.5138 1.6631 2.1216 1.7977 1.8375 1.9756 1.3453 1.7521 1.5948 3.1108 1.6985 1.5155 1.5870 1.9288 2.0374 1.5454 2.1734 2.4040 1.4301 1.6144 1.9278 2.1791 1.8877 1.5706 2.1150 2.0551 1.7049 1.5830 1.7813 1.8867 1.7928 1.9118 2.4097 1.6613 1.0744 1.1505 1.3589 2.0710 1.4381 1.4929 1.3861 1.4655 2.2399 1.2227 1.2149 1.2319 1.2539 1.1373 1.1247 1.0881 1.0498 1.0776 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