Gaussian 09 GINC-KIMIK2131 CBGUSER 000097943 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 264.19079999999985 0 1 AuxInfo=1/0/N:14,15,20,11,18,9,8,19,10,17,21,13,7,5,4,16,12,6,3,2,1/CRV:3.3,5.3,8.3,10.3,11.3,12.3,16.3,17.3,20.1,21.1/rA:41O1O1OCCCCCCCCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s5;s1s6;s7;s6;s11;s2s10s12;s13s15;s13;s17;s18;s3s19s20;s4;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s14;s15;s15;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27100.inp" -scrdir="/scratch/" chk=000097943.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000097943 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 16 16 16 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 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 14 15 15 15 17 18 18 19 19 20 20 12 16 21 41 5 6 10 22 7 11 23 8 12 14 9 13 24 9 25 26 27 28 16 29 30 15 31 32 16 17 18 33 34 35 17 36 37 19 20 38 21 39 21 40 1.213 1.2127 1.3602 0.9728 1.5625 1.5609 1.552 1.0955 1.5456 1.5375 1.0999 1.5296 1.5135 1.5396 1.5363 1.5254 1.1006 1.5217 1.0976 1.0972 1.0949 1.0981 1.4995 1.0909 1.0939 1.5248 1.0948 1.0988 1.4952 1.4113 1.4063 1.0965 1.0955 1.0953 1.5082 1.0966 1.0972 1.406 1.3964 1.0858 1.3918 1.0882 1.3887 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 5 5 5 6 6 10 4 4 4 7 7 11 4 4 4 8 8 12 5 5 5 9 9 13 6 6 6 9 9 25 7 7 7 8 8 27 4 4 4 16 16 29 5 5 5 15 15 31 1 1 6 7 7 17 6 6 6 33 33 34 11 11 11 17 17 36 2 2 10 13 13 15 13 13 20 17 17 21 18 18 21 3 3 19 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 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 41 6 10 22 10 22 22 7 11 23 11 23 23 8 12 14 12 14 14 9 13 24 13 24 24 9 25 26 25 26 26 8 27 28 27 28 28 16 29 30 29 30 30 15 31 32 31 32 32 6 16 16 17 18 18 33 34 35 34 35 35 17 36 37 36 37 37 10 12 12 15 19 19 20 38 38 21 39 39 21 40 40 19 20 20 108.9185 114.3867 110.0908 109.107 105.4668 108.7536 108.876 113.818 113.0686 107.7076 108.4158 106.7154 106.6839 115.0155 100.9937 111.4489 112.9295 108.958 107.0812 108.478 112.9166 107.2485 116.6045 106.3034 104.6255 113.527 110.1323 109.5452 108.4924 108.8234 106.0386 112.3427 111.5691 108.8893 109.5719 108.9638 105.2264 102.0983 113.8692 111.2512 110.5571 108.878 109.8744 112.3377 111.5982 108.5274 109.4802 108.8407 105.8078 129.2641 121.8451 108.8384 120.6927 120.9989 118.1668 110.8337 110.9439 112.4727 107.9174 106.7071 107.748 113.7051 109.7528 108.3343 108.4746 109.439 106.9193 128.491 122.2613 109.1818 122.3501 119.896 117.733 121.3195 121.0983 117.5814 120.8421 119.7761 119.3812 120.0718 119.1776 120.7501 120.1624 120.1977 119.6382 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 41 41 6 6 6 10 10 10 22 22 22 5 5 5 10 10 10 22 22 22 5 5 5 6 6 6 22 22 22 4 4 4 11 11 11 23 23 23 4 4 4 7 7 7 23 23 23 4 4 4 12 12 12 14 14 14 4 4 8 8 14 14 4 4 4 8 8 8 12 12 12 5 5 5 13 13 13 24 24 24 5 5 9 9 24 24 6 6 6 25 25 25 26 26 26 4 4 29 29 30 30 5 5 5 31 31 31 32 32 32 1 1 6 6 7 7 18 18 7 7 17 17 11 11 36 36 37 37 13 13 15 15 13 13 38 38 17 17 39 39 18 18 40 40 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 19 20 7 11 23 7 11 23 7 11 23 8 12 14 8 12 14 8 12 14 16 29 30 16 29 30 16 29 30 9 13 24 9 13 24 9 13 24 15 31 32 15 31 32 15 31 32 9 25 26 9 25 26 9 25 26 1 16 1 16 1 16 33 34 35 33 34 35 33 34 35 8 27 28 8 27 28 8 27 28 17 18 17 18 17 18 7 27 28 7 27 28 7 27 28 2 12 2 12 2 12 17 36 37 17 36 37 17 36 37 2 10 2 10 15 19 15 19 20 38 20 38 13 19 13 19 13 19 21 39 21 39 21 40 21 40 3 20 3 20 3 19 3 19 -179.8852 -0.3649 -43.562 -167.8486 74.5354 -162.0902 73.6232 -43.9928 78.4853 -45.8013 -163.4172 36.4675 -85.4447 161.1142 157.5833 35.6711 -77.77 -85.7727 152.3151 38.874 89.3714 -29.8086 -154.6262 -34.5029 -153.6828 81.4995 -151.0636 89.7565 -35.0612 54.7891 -76.0475 169.225 -178.4549 50.7085 -64.019 -63.8772 165.2862 50.5587 65.1508 -58.2459 -174.4564 -62.0369 174.5665 58.3559 -176.6352 59.9681 -56.2424 -42.4471 -164.3209 79.4222 72.7603 -49.1135 -165.3704 -168.3888 69.7374 -46.5195 159.2338 -23.4049 35.8733 -146.7655 -84.0615 93.2998 177.0761 -63.0495 57.7171 -54.947 64.9274 -174.306 67.4992 -172.6264 -51.8597 -60.9852 175.5159 59.8104 67.8106 -55.6884 -171.3938 -176.0392 60.4618 -55.2436 -22.7286 161.6766 -149.3547 35.0506 93.5686 -82.0262 55.7669 -179.6251 -64.9858 178.5489 -56.8431 57.7962 -66.5031 58.1049 172.7441 -163.1496 19.7883 -41.658 141.2798 79.1362 -97.9259 42.7982 -78.8962 164.6964 167.3721 45.6777 -70.7298 -77.4132 160.8924 44.4849 2.8074 -179.9117 -174.7877 2.4932 2.9576 -178.7432 178.6746 -3.0263 178.3594 -1.3087 2.6562 -177.0119 -12.8242 168.8417 109.5778 -68.7563 -134.1078 47.5581 1.6448 -178.6613 -179.9785 -0.2846 -0.8395 179.4261 178.8398 -0.8946 179.7481 0.2251 0.053 -179.47 179.8417 -0.6355 -0.4282 179.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 246 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 41 41 41 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= 13861 NPrTT= 70626 LenC2= 12627 LenP2D= 41416. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 3.71D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00243 0.00425 0.00516 0.00553 0.00608 0.00664 0.01034 0.01167 0.01228 0.01584 0.01639 0.02008 0.02066 0.02082 0.02098 0.02175 0.02185 0.02202 0.02226 0.02467 0.03017 0.03321 0.03848 0.04015 0.04139 0.04261 0.04276 0.04388 0.04565 0.04734 0.04845 0.04935 0.05166 0.05293 0.05349 0.05589 0.05669 0.05827 0.05889 0.06697 0.06851 0.07387 0.07872 0.08110 0.08155 0.08283 0.08373 0.08391 0.08731 0.09069 0.09607 0.09873 0.11513 0.12273 0.13384 0.15499 0.15729 0.15874 0.16000 0.16002 0.16020 0.16091 0.17017 0.18109 0.18690 0.20155 0.21784 0.23014 0.23381 0.23835 0.24316 0.24653 0.24800 0.25045 0.25472 0.25806 0.26323 0.27533 0.27996 0.28239 0.28446 0.28784 0.29352 0.29629 0.29976 0.30939 0.31529 0.32350 0.33632 0.33724 0.33832 0.33901 0.33960 0.33982 0.34013 0.34052 0.34122 0.34160 0.34212 0.34242 0.34284 0.34408 0.34475 0.34846 0.35042 0.35259 0.35332 0.39494 0.41366 0.43798 0.45648 0.46675 0.46941 0.50713 0.52925 0.93592 0.98587 RFO step: Lambda=-2.70005216D-07. 1 2 0.00134509 0.00000089 0.00000071 0.00000032 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 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 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 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 2.36424 2.36304 2.66132 1.86935 2.95068 2.97516 2.95006 2.08699 2.93873 2.92757 2.10373 2.92152 2.90003 2.95649 2.92849 2.90821 2.10255 2.91188 2.09143 2.09207 2.08881 2.09437 2.88438 2.08476 2.09435 2.91741 2.09124 2.09348 2.95348 2.69948 2.67963 2.08715 2.08875 2.08807 2.88675 2.09689 2.09162 2.67259 2.66396 2.06939 2.66188 2.07039 2.67308 2.07441 1.93300 1.97935 1.91874 1.90942 1.81774 1.89679 1.94073 1.97949 1.96021 1.87637 1.89713 1.85884 1.88685 2.00813 1.79688 1.92337 1.97121 1.90042 1.85669 1.90656 1.95349 1.85119 2.01066 1.86781 1.86481 1.96659 1.88908 1.89681 1.92131 1.91218 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0.70163 -1.45054 2.85834 2.78726 0.63509 -1.33922 -1.42572 2.70529 0.73099 1.53833 -0.58149 -2.69464 -0.58813 -2.70795 1.46208 -2.62799 1.53537 -0.57778 0.97497 -1.27358 2.98243 -3.11435 0.92029 -1.10689 -1.08512 2.94951 0.92233 1.10073 -1.04473 -3.08082 -1.10429 3.03343 0.99735 -3.11540 1.02232 -1.01376 -0.78233 -2.91115 1.34050 1.27384 -0.85497 -2.88651 -2.95093 1.20343 -0.82811 2.72127 -0.44602 0.54486 -2.62243 -1.53924 1.57665 3.10480 -1.10125 0.99746 -0.96046 1.11667 -3.06780 1.16917 -3.03689 -0.93817 -1.05392 3.07582 1.05295 1.16261 -0.99083 -3.01370 -3.05049 1.07925 -0.94362 -0.43053 2.77943 -2.62297 0.58699 1.58835 -1.48488 0.96666 3.13574 -1.12582 3.07731 -1.03680 0.98483 -1.14754 1.02154 3.04317 -2.83382 0.31103 -0.67309 2.47176 1.36077 -1.77757 0.74746 -1.38018 2.89055 2.91319 0.78556 -1.22691 -1.33798 2.81757 0.80511 0.06771 -3.07702 -3.04912 0.08934 0.07716 -3.08180 -3.13081 -0.00658 3.08182 -0.05451 0.00657 -3.12977 -0.23235 2.92630 1.90597 -1.21857 -2.37702 0.78163 0.00266 3.13872 3.12754 -0.01958 -0.00243 -3.14051 3.13397 -0.00411 3.13944 0.00162 0.00327 -3.13456 -3.13934 -0.00175 -0.00128 3.13631 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000110 0.000020 0.006128 0.001345 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.703625e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 14 15 15 15 17 18 18 19 19 20 20 12 16 21 41 5 6 10 22 7 11 23 8 12 14 9 13 24 9 25 26 27 28 16 29 30 15 31 32 16 17 18 33 34 35 17 36 37 19 20 38 21 39 21 40 1.2511 1.2505 1.4083 0.9892 1.5614 1.5744 1.5611 1.1044 1.5551 1.5492 1.1132 1.546 1.5346 1.5645 1.5497 1.539 1.1126 1.5409 1.1067 1.1071 1.1053 1.1083 1.5263 1.1032 1.1083 1.5438 1.1066 1.1078 1.5629 1.4285 1.418 1.1045 1.1053 1.105 1.5276 1.1096 1.1068 1.4143 1.4097 1.0951 1.4086 1.0956 1.4145 1.0977 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 21 5 5 5 6 6 10 4 4 4 7 7 11 4 4 4 8 8 12 5 5 5 9 9 13 6 6 6 9 9 25 7 7 7 8 8 27 4 4 4 16 16 29 5 5 5 15 15 31 1 1 6 7 7 17 6 6 6 33 33 34 11 11 11 17 17 36 2 2 10 13 13 15 13 13 20 17 17 21 18 18 21 3 3 19 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 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 41 6 10 22 10 22 22 7 11 23 11 23 23 8 12 14 12 14 14 9 13 24 13 24 24 9 25 26 25 26 26 8 27 28 27 28 28 16 29 30 29 30 30 15 31 32 31 32 32 6 16 16 17 18 18 33 34 35 34 35 35 17 36 37 36 37 37 10 12 12 15 19 19 20 38 38 21 39 39 21 40 40 19 20 20 110.7528 113.4081 109.9356 109.4017 104.1487 108.6779 111.1955 113.4167 112.3119 107.5078 108.6975 106.5035 108.1088 115.0572 102.9537 110.2009 112.9422 108.8858 106.3807 109.2376 111.9267 106.0652 115.2023 107.0179 106.8456 112.6774 108.2364 108.6793 110.0831 109.5601 107.454 111.8088 111.4287 108.148 109.8566 109.5746 105.8213 104.91 114.3604 111.7887 110.7141 108.5454 106.4614 111.7005 111.5426 107.9207 109.5017 109.5011 106.5126 127.7217 124.8544 107.4057 121.0027 120.939 117.9504 110.0727 109.0287 113.1415 108.58 107.8573 108.0474 113.6299 109.7823 109.6067 108.6644 109.4356 105.3911 127.9295 124.9988 107.0715 121.9371 119.9657 118.0903 122.2719 119.5918 118.1356 120.934 120.5649 118.5003 118.961 120.2669 120.7718 117.0222 123.0614 119.916 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 41 41 6 6 6 10 10 10 22 22 22 5 5 5 10 10 10 22 22 22 5 5 5 6 6 6 22 22 22 4 4 4 11 11 11 23 23 23 4 4 4 7 7 7 23 23 23 4 4 4 12 12 12 14 14 14 4 4 8 8 14 14 4 4 4 8 8 8 12 12 12 5 5 5 13 13 13 24 24 24 5 5 9 9 24 24 6 6 6 25 25 25 26 26 26 4 4 29 29 30 30 5 5 5 31 31 31 32 32 32 1 1 6 6 7 7 18 18 7 7 17 17 11 11 36 36 37 37 13 13 15 15 13 13 38 38 17 17 39 39 18 18 40 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 21 21 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 19 20 7 11 23 7 11 23 7 11 23 8 12 14 8 12 14 8 12 14 16 29 30 16 29 30 16 29 30 9 13 24 9 13 24 9 13 24 15 31 32 15 31 32 15 31 32 9 25 26 9 25 26 9 25 26 1 16 1 16 1 16 33 34 35 33 34 35 33 34 35 8 27 28 8 27 28 8 27 28 17 18 17 18 17 18 7 27 28 7 27 28 7 27 28 2 12 2 12 2 12 17 36 37 17 36 37 17 36 37 2 10 2 10 15 19 15 19 20 38 20 38 13 19 13 19 13 19 21 39 21 39 21 40 21 40 3 20 3 20 3 19 3 -179.4571 0.3362 -46.1082 -169.8425 71.358 -162.2347 74.031 -44.7685 75.3881 -48.3462 -167.1458 40.1986 -83.105 163.7548 159.6902 36.3866 -76.7536 -81.7022 154.9943 41.854 88.0314 -33.4596 -154.5235 -33.7887 -155.2797 83.6563 -150.6598 87.8493 -33.2147 55.8824 -72.9204 170.9113 -178.4315 52.7656 -63.4027 -62.1673 169.0298 52.8615 63.0061 -59.9081 -176.576 -63.321 173.7647 57.0969 -178.548 58.5377 -58.1301 -44.8321 -166.8043 76.7882 72.9819 -48.9903 -165.3978 -169.0829 68.9449 -47.4627 156.0377 -25.4695 31.3381 -150.169 -88.0538 90.439 177.858 -63.1382 57.113 -55.0689 63.9349 -175.814 66.9347 -174.0616 -53.8104 -60.4052 176.2232 60.3195 66.5612 -56.8104 -172.7141 -174.8194 61.8089 -54.0948 -24.6507 159.2038 -150.2411 33.6134 91.0435 -85.102 55.3993 179.6553 -64.4915 176.3223 -59.4218 56.4314 -65.7201 58.5358 174.389 -162.2267 17.9652 -38.3757 141.8162 78.1377 -101.6704 42.8335 -79.0762 165.6127 166.9025 44.9928 -70.3183 -76.6556 161.4348 46.1237 3.7044 -176.4804 -174.8429 4.9724 4.3615 -176.6105 -179.381 -0.353 176.6077 -3.0845 0.3477 -179.3445 -13.2659 167.6886 109.2623 -69.7832 -136.1392 44.8153 0.1472 179.831 179.2122 -1.104 -0.1264 -179.9194 179.5701 -0.2229 179.8816 0.0815 0.1915 -179.6086 -179.881 -0.0934 -0.0891 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 264.19079999999985 AuxInfo=1/0/N:14,15,20,11,18,9,8,19,10,17,21,13,7,5,4,16,12,6,3,2,1/CRV:3.3,5.3,8.3,10.3,11.3,12.3,16.3,17.3,20.1,21.1/rA:41O1O1OCCCCCCCCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s5;s1s6;s7;s6;s11;s2s10s12;s13s15;s13;s17;s18;s3s19s20;s4;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s14;s15;s15;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.782980 0.000000 9.557625 10.317994 0.000000 3.545662 3.551797 6.778595 0.000000 4.157828 4.160648 6.481227 1.562471 0.000000 2.466977 3.598946 7.270248 1.560922 2.625223 0.000000 4.555747 5.332749 5.708446 2.603980 1.545609 3.020341 0.000000 3.000073 4.818506 6.702076 2.606816 2.985421 1.529620 2.540359 0.000000 3.589805 5.130813 6.552619 2.976376 2.500873 2.552204 1.536319 1.521736 0.000000 3.590524 2.445936 8.130705 1.552042 2.552681 2.477385 3.929807 3.855563 4.245131 0.000000 5.602768 5.061673 6.178540 2.586055 1.537467 3.980768 2.500825 4.401996 3.852546 3.200349 0.000000 1.213029 2.375274 8.691814 2.372378 3.181205 1.513492 3.822709 2.536590 3.189340 2.440742 4.564274 0.000000 5.748633 6.535340 4.183482 3.274876 2.559672 3.774471 1.525414 3.196817 2.605025 4.735191 2.897985 4.932471 0.000000 3.198966 4.266759 7.546734 2.562071 3.950274 1.539553 4.342752 2.498015 3.873195 3.134179 5.091257 2.455547 4.731241 0.000000 6.518330 6.198543 4.878934 3.130544 2.543785 4.462124 2.997909 4.753504 4.410327 3.995741 1.524807 5.419480 2.558189 5.262699 0.000000 2.370840 1.212709 9.142987 2.373345 3.167059 2.446959 4.313640 3.747204 4.156766 1.499468 4.196150 1.495175 5.422693 3.225375 5.205019 0.000000 6.583220 6.883750 3.673895 3.491458 2.901958 4.407970 2.552696 4.233432 3.851645 4.763419 2.539473 5.597846 1.411269 5.172528 1.508227 5.780281 0.000000 6.415632 7.630056 3.656646 4.418563 3.856024 4.540688 2.552260 3.562706 3.042832 5.946285 4.296455 5.765050 1.406260 5.321857 3.824305 6.502268 2.417206 0.000000 7.804455 8.177791 2.385254 4.700241 4.293842 5.514543 3.841829 5.250176 5.000434 5.954575 3.822450 6.823239 2.438582 6.028257 2.495067 7.048304 1.406038 2.776725 0.000000 7.664235 8.810581 2.383041 5.423620 4.985175 5.623960 3.842446 4.732946 4.412008 6.933496 5.153375 6.961005 2.443166 6.162024 4.306122 7.648277 2.799344 1.396413 2.403557 0.000000 8.282430 9.052310 1.360195 5.540180 5.162418 6.042219 4.348254 5.461435 5.229706 6.936284 4.965570 7.423004 2.823324 6.476302 3.789558 7.885672 2.433179 2.412872 1.391750 1.388721 0.000000 4.462334 4.450819 6.051421 1.095505 2.182210 2.176267 2.994116 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0.21404 0.52098 0.26149 0.51780 0.25632 0.51204 0.24446 0.51277 0.24894 0.51679 0.25921 0.51821 0.24844 0.51643 0.24854 0.52250 0.24258 0.51612 0.22224 0.51936 0.26014 0.49366 0.15133 4.7407 -0.2515 1.1076 4.8748 -153.8525 -116.9050 -120.4343 -12.5221 -8.8127 -0.7721 -23.4552 13.4923 9.9630 -12.5221 -8.8127 -0.7721 205.7814 3.6685 -7.3946 40.0313 -61.6544 21.8471 -23.4534 0.0577 1.0281 -1.0272 -6574.8742 -1422.0336 -778.8888 -367.8169 -127.4152 -26.1793 4.5961 -4.6213 1.0886 -1181.7287 -1137.4713 -362.3426 -55.6986 -0.1592 -5.6302 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.19079999999985 AuxInfo=1/0/N:14,15,20,11,18,9,8,19,10,17,21,13,7,5,4,16,12,6,3,2,1/CRV:3.3,5.3,8.3,10.3,11.3,12.3,16.3,17.3,20.1,21.1/rA:41O1O1OCCCCCCCCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s5;s1s6;s7;s6;s11;s2s10s12;s13s15;s13;s17;s18;s3s19s20;s4;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s14;s15;s15;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.995861 0.000000 9.628168 10.434045 0.000000 3.625872 3.654368 6.787541 0.000000 4.174492 4.238781 6.547424 1.561432 0.000000 2.503942 3.699277 7.321940 1.574388 2.621073 0.000000 4.545978 5.442797 5.796121 2.605079 1.555109 3.022025 0.000000 3.004218 4.966963 6.763718 2.632591 3.011402 1.546002 2.559336 0.000000 3.569244 5.288537 6.638688 3.009650 2.531403 2.569320 1.549692 1.540902 0.000000 3.688411 2.497972 8.138087 1.561105 2.556826 2.473318 3.941118 3.878822 4.284247 0.000000 5.636551 5.105882 6.242918 2.583569 1.549206 3.989873 2.522506 4.439182 3.892613 3.200456 0.000000 1.251101 2.499653 8.769991 2.432486 3.196961 1.534629 3.838807 2.568045 3.215705 2.484566 4.591200 0.000000 5.732393 6.619302 4.258754 3.233244 2.564007 3.749126 1.538957 3.180433 2.607872 4.711188 2.924786 4.934774 0.000000 3.262850 4.325977 7.600486 2.574390 3.965966 1.564505 4.374708 2.530534 3.917863 3.108027 5.115000 2.481325 4.726210 0.000000 6.556164 6.235991 4.921492 3.102048 2.559713 4.465243 3.030989 4.781599 4.452919 3.970010 1.543827 5.447779 2.585128 5.272987 0.000000 2.498582 1.250467 9.231660 2.448056 3.219117 2.496546 4.385334 3.836643 4.259353 1.526348 4.234065 1.562915 5.468720 3.237513 5.234303 0.000000 6.602419 6.952627 3.713836 3.455056 2.919451 4.401802 2.583352 4.241972 3.880501 4.739976 2.570516 5.621316 1.428502 5.176457 1.527602 5.824843 0.000000 6.369713 7.718258 3.746545 4.368965 3.867293 4.494540 2.573518 3.510482 3.029404 5.912819 4.337772 5.749142 1.417999 5.285881 3.861872 6.542371 2.439299 0.000000 7.835604 8.253399 2.402101 4.677086 4.322009 5.523613 3.877978 5.264778 5.032720 5.940475 3.861951 6.860254 2.461500 6.046503 2.523546 7.101755 1.414273 2.799676 0.000000 7.644097 8.912121 2.481486 5.396712 5.020803 5.605241 3.882934 4.703438 4.418086 6.919770 5.218810 6.970431 2.476415 6.147715 4.367643 7.706476 2.841114 1.409706 2.443877 0.000000 8.297828 9.144376 1.408310 5.518410 5.197421 6.045614 4.389609 5.462341 5.255267 6.924597 5.018893 7.454529 2.852030 6.486391 3.833870 7.945885 2.456109 2.432960 1.408606 1.414533 0.000000 4.548642 4.568190 6.005464 1.104388 2.191668 2.193633 2.975776 3.050261 3.570359 2.214362 2.736276 3.365966 3.048290 2.656046 2.662531 3.379466 2.940696 4.124837 3.958335 4.913860 4.836861 0.000000 3.755912 3.640910 7.590844 2.173303 1.113246 2.931467 2.154361 3.380990 2.737795 2.639457 2.170592 2.945380 3.486041 4.396886 3.506159 2.839540 3.964381 4.698570 5.377647 5.946844 6.223689 3.080702 0.000000 5.152042 5.931818 6.172666 3.519876 2.148003 4.002939 1.112621 3.493114 2.156091 4.665065 2.731213 4.572131 2.144464 5.431500 3.428667 5.015800 3.070182 3.017000 4.306565 4.278821 4.797818 3.958717 2.377723 0.000000 2.685138 5.204425 7.621464 3.550677 3.986930 2.164686 3.516920 1.106735 2.184131 4.577067 5.472641 2.712085 4.193725 2.816397 5.885295 4.208386 5.321481 4.314450 6.291828 5.472314 6.362203 4.034026 4.158699 4.319465 0.000000 4.015849 5.835827 5.905571 3.006924 3.472720 2.170728 2.847897 1.107078 2.177672 4.402080 4.684741 3.494217 2.889037 2.643009 4.662662 4.642326 3.873277 2.939871 4.657267 3.926168 4.685709 3.020942 4.106268 3.852545 1.784791 0.000000 4.341481 6.331265 6.521979 4.052174 3.508593 3.520486 2.207934 2.180193 1.105349 5.379662 4.719149 4.185199 2.869682 4.700913 5.122788 5.331175 4.281209 2.780906 5.247242 4.123678 5.192078 4.480623 3.731518 2.520091 2.516980 2.503449 0.000000 3.046433 4.775567 7.677046 3.328576 2.743833 2.851967 2.167897 2.178764 1.108293 4.283939 4.157375 2.928124 3.530007 4.316839 5.036748 3.932051 4.712346 4.064269 5.961300 5.469145 6.280707 4.138647 2.480573 2.420247 2.494984 3.091663 1.765814 0.000000 4.501443 2.766259 8.374939 2.252745 2.682960 3.448571 4.222922 4.721204 4.842698 1.103207 2.840670 3.370911 5.002599 4.191225 3.782785 2.176693 4.842668 6.325707 6.058406 7.305701 7.183075 2.797666 2.637496 4.749115 5.485833 5.243889 5.931864 4.769174 0.000000 4.242432 2.942792 8.358359 2.224800 3.495063 2.932480 4.799900 4.430569 5.102568 1.108280 3.979737 3.071803 5.345329 2.986770 4.443594 2.152692 5.222567 6.479236 6.262590 7.350707 7.248312 2.443676 3.725622 5.617955 5.071674 4.790243 6.166988 5.209809 1.771519 0.000000 5.838911 4.712437 7.089369 2.854688 2.209913 4.366878 3.502344 5.118882 4.726104 2.897993 1.106635 4.743562 3.984638 5.374354 2.179156 4.017722 3.502733 5.402065 4.687352 6.245123 5.938932 3.052702 2.517823 3.711030 6.104038 5.441856 5.645131 4.845719 2.202184 3.595406 0.000000 6.169893 5.720428 6.469224 3.521683 2.164135 4.776917 2.701749 5.000645 4.130028 4.127304 1.107821 5.256752 3.182743 6.038383 2.180031 4.958929 2.958875 4.500384 4.181661 5.393888 5.255661 3.773362 2.460296 2.439720 5.989779 5.297003 4.810384 4.283927 3.676996 4.994741 1.774486 0.000000 3.135291 4.776172 8.228571 3.536811 4.796334 2.203098 5.004625 2.729686 4.227470 4.033740 6.068919 2.773853 5.406407 1.104472 6.270551 3.822542 6.032160 5.760044 6.862051 6.630025 7.135098 3.711401 5.113344 6.026073 2.567226 2.873108 4.856254 4.554428 5.133397 3.937185 6.376400 6.925672 0.000000 4.273211 5.259386 6.727073 2.823737 4.160694 2.190215 4.408736 2.787551 4.147340 3.627945 5.122430 3.446550 4.385916 1.105318 4.952332 4.112101 4.693370 4.823326 5.354241 5.477635 5.715790 2.468302 4.827676 5.516565 3.248169 2.445815 4.816856 4.783644 4.622644 3.416202 5.474467 6.076072 1.794308 0.000000 3.567096 3.904205 8.277099 2.837084 4.361612 2.242183 5.081521 3.518877 4.786029 2.805605 5.350661 2.710342 5.482260 1.104957 5.560242 2.968900 5.732834 6.194201 6.611100 7.021669 7.205146 2.911203 4.708073 6.103105 3.803206 3.706895 5.663275 5.058139 3.866252 2.350090 5.385156 6.343976 1.785847 1.788688 0.000000 6.556835 6.052864 5.148121 2.937359 2.967084 4.331735 3.678857 4.901338 4.911697 3.619780 2.185004 5.366516 3.221274 4.843756 1.109627 5.041088 2.156331 4.417824 2.872437 4.822052 4.182904 2.224265 3.932100 4.287522 5.983566 4.712460 5.667243 5.518089 3.510129 3.828003 2.424148 3.080325 5.901728 4.446898 4.978659 0.000000 7.589871 7.071522 4.968703 4.160175 3.501002 5.562019 3.914055 5.855259 5.410766 4.863309 2.180660 6.485220 3.378530 6.355834 1.106836 6.156958 2.164227 4.534181 2.713204 4.834692 4.080300 3.720877 4.320719 4.081659 6.958252 5.714145 6.005360 5.956404 4.492230 5.301719 2.581161 2.426889 7.366003 6.002764 6.591116 1.763034 0.000000 6.079013 7.799707 4.629748 4.738183 4.234036 4.541259 2.775118 3.271432 2.691032 6.273124 4.975764 5.664381 2.177962 5.388082 4.756547 6.661211 3.436592 1.095073 3.894587 2.154618 3.416438 4.686803 4.884837 3.125606 3.849964 2.811097 2.081194 3.673784 6.770443 6.898727 6.038190 5.073134 5.674757 5.057116 6.386115 5.320878 5.483926 0.000000 8.606580 8.722431 2.587735 5.236717 4.957429 6.244861 4.765657 6.175766 6.002942 6.320088 4.221352 7.553869 3.459071 6.662366 2.720985 7.614680 2.185495 3.895109 1.095605 3.426984 2.158081 4.423657 6.006104 5.159286 7.224969 5.581457 6.295097 6.885180 6.320679 6.532619 4.860500 4.563476 7.548771 5.932520 7.091547 2.870151 2.562225 4.989891 0.000000 8.269389 9.781222 2.754664 6.328740 5.993865 6.351609 4.752683 5.289391 5.048370 7.873218 6.284720 7.706692 3.465379 6.807228 5.465362 8.571995 3.938797 2.179962 3.443629 1.097732 2.189699 5.869228 6.870510 5.097930 5.900796 4.456044 4.552906 6.091672 8.319800 8.287059 7.322926 6.421055 7.152932 6.115811 7.743185 5.897592 5.910302 2.479452 4.336979 0.000000 9.989800 11.034953 0.989217 7.394823 7.159168 7.761537 6.251198 7.041102 6.924834 8.810812 6.996806 9.219247 4.733352 8.009620 5.756856 9.814888 4.438023 3.939841 3.241292 2.543885 1.987249 6.656573 8.175100 6.609015 7.802070 6.131919 6.661347 7.984191 9.118732 9.046964 7.897546 7.188352 8.530170 7.127039 8.764414 6.013334 5.867609 4.649312 3.559250 2.395759 0.000000 0.6865086 0.1924448 0.1748820 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= 241 241 242 243 243 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 13861 NPrTT= 70626 LenC2= 12611 LenP2D= 41253. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 4.18D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 242 242 242 243 243 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -921.938694504851 -922.086133725095 -0.147439220244 -922.238567586411 -0.152433861316 -921.269424750949 0.969142835462 -922.257511902038 -0.988087151089 -922.361126454568 -0.103614552530 -922.361957612208 -0.000831157640 -922.362108580597 -0.000150968389 -922.362133489021 -0.000024908424 -922.362138385317 -0.000004896296 -922.362185775196 -0.000047389879 -922.362186505394 -0.000000730198 -922.362186205508 0.000000299885 -922.362186687152 -0.000000481644 -922.362186704138 -0.000000016986 -922.362186704982 -0.000000000844 -922.362186705166 -0.000000000183 -922.362186705200 -0.000000000035 -922.362186705166 0.000000000035 -922.362186705 19 9.191091460729e+02 -5.609175202023e+03 2.037919531266e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500327132. IVT= 209632 IEndB= 209632 NGot= 4160749568 MDV= 3668328937 LenX= 3668328937 LenY= 3668265996 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.86511995e+00 -9.89458283e-02 4.35775877e-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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.032083420 -0.049726798 -0.023247955 -0.057430959 0.024395400 -0.017308816 0.024522592 0.014903565 0.017969976 0.014587180 0.007770889 0.002567657 0.001742023 -0.000413102 0.002441557 0.004883704 -0.000086668 -0.004273469 -0.002239761 -0.000009325 -0.003004503 0.004500760 -0.005509049 -0.000012796 0.002409912 -0.000566127 -0.001898589 0.007729181 -0.006573871 -0.005711562 -0.002433040 0.000457953 -0.000514625 0.029463409 0.012271836 0.013923604 -0.008445338 -0.003137689 -0.002164906 -0.003483726 0.000062779 0.006037228 -0.001178644 0.001335465 -0.000745720 0.026524402 0.006022588 0.016495694 0.003502675 0.000700383 0.004600653 -0.000463794 -0.002739225 0.000272390 -0.001173935 0.009659835 0.001887206 -0.007212569 -0.014634782 -0.010244751 -0.013996478 0.003051402 -0.005179179 0.006944536 -0.000732237 0.003022805 -0.007090307 -0.001570879 -0.005107525 -0.001901396 0.004056930 -0.008022001 -0.006391725 -0.003800272 0.002114945 0.005085414 -0.000027818 0.005310218 0.004567151 -0.005163076 -0.002494908 -0.004599312 0.002619481 -0.005023988 0.000431766 0.008157885 0.000750988 -0.001424288 0.004426215 0.007383260 -0.004982702 0.005928347 0.002460972 0.000682992 -0.000591989 -0.006354448 -0.001809329 -0.005368910 -0.001162302 0.006297447 0.000936484 0.001282926 -0.003670546 0.004723410 0.004412991 -0.001139487 0.002867217 0.007553471 0.004312760 0.004961629 0.001690496 -0.004569155 -0.004504594 -0.002753082 0.002877502 0.003865338 0.002275695 0.005536484 -0.006475530 -0.000181071 0.011118022 -0.011543091 0.000951462 0.057430959 0.010812116 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -922.379787096756 -922.379816709397 -0.000029612641 -922.379816284669 0.000000424729 -922.379817119737 -0.000000835068 -922.379817270865 -0.000000151128 -922.379817301110 -0.000000030245 -922.379817302065 -0.000000000955 -922.379817302129 -0.000000000064 -922.379817302146 -0.000000000018 -922.379817302 9 9.177856347241e+02 -5.573120822290e+03 2.020731964747e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500327132. IVT= 209632 IEndB= 209632 NGot= 4160749568 MDV= 3668328937 LenX= 3668328937 LenY= 3668265996 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= 31375 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.795708 -18.782105 -18.781362 -10.003213 -9.997399 -9.970145 -9.932885 -9.923290 -9.920090 -9.919411 -9.915223 -9.913300 -9.912196 -9.912103 -9.909780 -9.907517 -9.906859 -9.904804 -9.902652 -9.900090 -9.899659 -0.982801 -0.972583 -0.963711 -0.805898 -0.785327 -0.744612 -0.728801 -0.704321 -0.675936 -0.672296 -0.646393 -0.620022 -0.613273 -0.583924 -0.560971 -0.560567 -0.530277 -0.520257 -0.496768 -0.477756 -0.458279 -0.445929 -0.436804 -0.427705 -0.424535 -0.419485 -0.406284 -0.402318 -0.393981 -0.390716 -0.382782 -0.379192 -0.376657 -0.361828 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0.567415 0.569998 0.582113 0.604260 0.617911 0.619787 0.631606 0.649248 0.670602 0.688638 0.691651 0.703982 0.724723 0.745791 0.753518 0.759845 0.775787 0.807072 0.809720 0.821525 0.826475 0.849663 0.858536 0.872995 0.877161 0.898261 0.904302 0.931562 0.939066 0.947644 0.963018 0.972909 0.990395 0.999889 1.004971 1.022896 1.031659 1.053449 1.055183 1.068766 1.074890 1.093859 1.102585 1.114235 1.126696 1.144869 1.161885 1.182034 1.191759 1.219014 1.219801 1.241519 1.267930 1.292316 1.297166 1.326323 1.358032 1.391290 1.426861 1.454953 1.490608 1.510345 1.528978 1.663167 1.708780 1.726937 22.315134 22.395497 22.503822 22.535051 22.560431 22.584588 22.602037 22.614615 22.629392 22.646548 22.679686 22.688291 22.700178 22.701615 22.715527 22.726949 22.731483 22.800564 41.516739 41.518729 41.538522 29.116988 29.116537 29.116457 15.955193 15.953657 15.956857 15.957269 15.957594 15.954686 15.954687 15.957721 15.957368 15.954426 15.953988 15.954283 15.956659 15.956017 15.957104 15.953121 15.956787 15.956793 2.602420 2.582355 2.777033 1.345039 1.481973 1.454534 1.379573 1.485929 1.679061 1.555690 1.495982 1.598286 1.453171 1.426864 1.470528 1.556481 1.374184 1.534653 1.458138 1.318870 1.507208 1.161934 1.208112 1.372941 1.314749 1.252838 1.285214 1.373861 1.385409 1.289250 1.745651 1.379744 1.479290 1.235988 1.443254 1.480891 1.347215 1.309229 1.425864 1.419893 1.397491 1.469777 1.476079 1.839437 1.555408 1.327223 1.567606 1.389741 1.458661 1.483523 1.596127 2.243694 1.176077 1.769613 2.138871 2.097030 1.355687 1.623578 2.125078 1.471568 1.080181 1.133023 1.286418 1.077351 1.441121 1.415028 1.321185 1.316523 1.184370 1.359324 1.311993 1.359474 1.321787 1.305854 1.345264 1.363940 1.540265 1.478967 1.326411 1.559440 1.396614 1.302239 1.389316 1.338959 1.448660 1.281880 1.423892 1.689859 1.339075 1.623761 1.520701 1.376559 1.439564 1.393777 1.586572 1.414109 1.478851 1.501210 1.616403 1.545629 1.432619 1.430749 1.395165 1.655926 1.813914 1.742007 1.873924 1.664277 1.934300 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57.390724 57.392387 57.401304 57.397537 57.391505 57.389615 57.386048 105.845521 105.844636 105.840965 9.177856347241D+02 PT2956.300S 2017-06-21T18:38:12.000+02:00 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 O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.108950 -0.105831 -0.413611 -0.226019 -0.115642 0.293413 -0.189531 -0.493218 -0.496221 -0.604807 -0.518476 -0.017130 0.279145 -0.780823 -0.575910 0.025137 0.297157 -0.398419 -0.543132 -0.481789 0.325766 0.278604 0.229222 0.223152 0.227744 0.233067 0.204635 0.229374 0.258244 0.275180 0.217533 0.225886 0.243506 0.238292 0.223997 0.233356 0.235034 0.234922 0.261641 0.220496 0.355009 0.00000 -9.97015 -9.93288 -9.92329 -9.92009 -9.91941 -9.91522 -9.91330 -9.91220 -9.91210 -9.90978 -9.90752 -9.90686 -9.90480 -9.90265 -9.90009 -9.89966 -0.98280 -0.97258 -0.96371 -0.80590 -0.78533 -0.74461 -0.72880 -0.70432 -0.67594 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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 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6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 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 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 H 1S|2S|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 1.13257 0.85907 0.98507 0.85219 1.20987 1.18441 0.96043 0.33550 0.30776 0.30934 1.13258 0.85907 0.98648 0.85028 1.08244 1.30086 0.96968 0.23032 0.39238 0.32887 1.13231 0.85944 0.94852 0.89903 1.04794 1.13991 1.26561 0.29835 0.34915 0.49580 1.17433 0.81399 0.71263 0.66075 0.87732 0.84056 0.89366 0.13407 -0.01922 0.12181 1.17433 0.81401 0.71606 0.63051 0.88228 0.86614 0.86433 0.08620 0.01326 0.06100 1.17434 0.81387 0.71898 0.54635 0.85662 0.87192 0.85831 0.00968 -0.05383 -0.05419 1.17429 0.81400 0.71538 0.64121 0.85370 0.87217 0.90234 0.04119 0.06657 0.11423 1.17426 0.81415 0.71916 0.67468 0.90592 0.88836 0.87500 0.16558 0.15813 0.09433 1.17427 0.81415 0.71893 0.66869 0.90527 0.88067 0.87920 0.20187 0.11076 0.13196 1.17423 0.81410 0.72120 0.66799 0.86022 0.91303 0.91748 0.08909 0.18752 0.25123 1.17428 0.81415 0.71896 0.66849 0.87408 0.88508 0.90269 0.13119 0.14455 0.18530 1.17469 0.81364 0.79112 0.41383 0.88202 0.87234 0.68789 0.10603 0.09807 0.15792 1.17435 0.81381 0.74508 0.46797 0.88004 0.89864 0.81446 0.00398 -0.15762 0.08490 1.17426 0.81421 0.72363 0.73212 0.93054 0.92583 0.84511 0.24045 0.23192 0.13612 1.17424 0.81417 0.72053 0.66566 0.88734 0.88709 0.90605 0.16821 0.16973 0.18350 1.17470 0.81379 0.79504 0.37761 0.85457 0.89992 0.68388 0.05948 0.12959 0.15376 1.17440 0.81382 0.75079 0.44881 0.88841 0.88901 0.80017 -0.08283 -0.08174 0.10769 1.17436 0.81400 0.74997 0.55236 0.89060 0.92337 0.80590 0.05747 0.16955 0.23742 1.17430 0.81401 0.74363 0.57463 0.89941 0.90925 0.83570 0.12642 0.20691 0.24371 1.17431 0.81412 0.74091 0.55459 0.90488 0.89821 0.83559 0.16686 0.11466 0.23281 1.17446 0.81400 0.77429 0.32532 0.76796 0.95257 0.80735 0.01981 -0.05701 0.13711 0.51958 0.20520 0.51720 0.26023 0.51398 0.26593 0.51066 0.26627 0.51322 0.25945 0.51661 0.28406 0.51372 0.25841 0.50800 0.23589 0.50481 0.23097 0.51595 0.27204 0.51385 0.26380 0.50893 0.25124 0.50889 0.25893 0.51245 0.26316 0.51302 0.25887 0.51239 0.25545 0.51832 0.25190 0.51215 0.22857 0.51369 0.26545 0.48518 0.16055 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 O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.136217 -0.132949 -0.436061 -0.209904 -0.108117 0.257961 -0.195084 -0.469564 -0.485764 -0.596071 -0.498772 0.002447 0.274391 -0.754178 -0.576525 0.057655 0.291501 -0.375010 -0.527971 -0.436938 0.284137 0.275214 0.222564 0.220095 0.223073 0.227331 0.199333 0.227865 0.256108 0.264213 0.212006 0.222350 0.239837 0.232182 0.224384 0.228111 0.232164 0.229786 0.259278 0.220867 0.354271 0.00000 1.93132578e+00 -1.02536606e-01 4.84548534e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.9089 -0.2606 1.2316 5.0678 -154.2656 -117.6906 -120.9767 -12.2514 -8.0026 -1.1538 -23.2880 13.2871 10.0009 -12.2514 -8.0026 -1.1538 223.2866 4.3957 -7.2422 42.3800 -66.5567 25.6863 -22.2640 0.6422 2.5022 -0.9475 -6577.6418 -1466.1528 -798.6727 -360.3276 -91.6897 -18.2773 -1.3832 -13.6377 -5.6797 -1212.6592 -1150.4612 -374.8653 -73.1346 -4.3811 -7.0150 0 -922.3798173 9.766E-9 3.602E-5 -17.3140579,9.8786158,7.4354421,-9.1085927,-5.9497244,-0.8578243 C01 [X(C18H20O3)] 1.9313258 -0.1025366 0.4845485 @ -0.000023924 -0.000047459 -0.000058125 -0.000046423 -0.000001686 0.000005652 -0.000098969 0.000012778 -0.000024446 0.000015466 -0.000000181 -0.000065395 0.000000070 0.000001073 -0.000001011 0.000087364 -0.000122443 -0.000005005 -0.000067620 0.000011813 0.000008420 -0.000062242 0.000095293 0.000021786 0.000036104 -0.000005748 0.000003853 0.000033891 0.000088807 0.000117710 -0.000024408 -0.000004529 0.000031200 0.000001220 0.000010509 0.000019708 0.000019743 -0.000012338 0.000082607 -0.000002444 0.000036452 -0.000024419 0.000033292 0.000029357 -0.000014777 -0.000040675 -0.000051205 -0.000020645 0.000055494 -0.000013761 -0.000041185 0.000009621 0.000009506 -0.000031462 -0.000005142 -0.000022510 -0.000016983 -0.000013328 0.000028467 0.000004596 0.000114015 -0.000014873 0.000075087 0.000001444 -0.000008099 -0.000000892 -0.000009769 -0.000010127 0.000000566 -0.000005955 0.000017265 -0.000020439 -0.000011817 -0.000053149 0.000003260 0.000022008 -0.000023130 0.000010637 -0.000006182 -0.000032773 0.000001294 -0.000027157 -0.000015441 -0.000006776 0.000037720 0.000014553 -0.000064608 -0.000001608 0.000022044 -0.000042122 -0.000026763 0.000041755 0.000004787 0.000013536 0.000002297 -0.000028663 -0.000015968 -0.000028657 0.000020138 0.000002033 0.000014082 -0.000000613 -0.000017616 0.000011114 0.000022421 -0.000018179 0.000019432 0.000008081 -0.000005129 0.000002520 0.000004581 0.000023281 -0.000001454 0.000020290 -0.000009048 0.000029961 0.000000155 0.000017501 -0.000030561 0.000009025 0.000016564 0.000001044 -0.000008292 264.19079999999985 AuxInfo=1/0/N:14,15,20,11,18,9,8,19,10,17,21,13,7,5,4,16,12,6,3,2,1/CRV:3.3,5.3,8.3,10.3,11.3,12.3,16.3,17.3,20.1,21.1/rA:41O1O1OCCCCCCCCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s5;s1s6;s7;s6;s11;s2s10s12;s13s15;s13;s17;s18;s3s19s20;s4;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s14;s15;s15;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000097943 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C18H20O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 264.19079999999985 0 1 AuxInfo=1/0/N:14,15,20,11,18,9,8,19,10,17,21,13,7,5,4,16,12,6,3,2,1/CRV:3.3,5.3,8.3,10.3,11.3,12.3,16.3,17.3,20.1,21.1/rA:41O1O1OCCCCCCCCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s5;s1s6;s7;s6;s11;s2s10s12;s13s15;s13;s17;s18;s3s19s20;s4;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s14;s15;s15;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21745.inp" -scrdir="/scratch/" chk=000097943-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000097943 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 16 16 16 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 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000154 0.000044 0.021427 0.005053 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.130313e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1712.2234600132 250 584 250 76 76 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 41 41 41 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 0 264.19079999999985 AuxInfo=1/0/N:14,15,20,11,18,9,8,19,10,17,21,13,7,5,4,16,12,6,3,2,1/CRV:3.3,5.3,8.3,10.3,11.3,12.3,16.3,17.3,20.1,21.1/rA:41O1O1OCCCCCCCCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s5;s1s6;s7;s6;s11;s2s10s12;s13s15;s13;s17;s18;s3s19s20;s4;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s14;s15;s15;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.995861 0.000000 9.628167 10.434044 0.000000 3.625872 3.654368 6.787540 0.000000 4.174492 4.238781 6.547423 1.561432 0.000000 2.503942 3.699277 7.321939 1.574388 2.621074 0.000000 4.545978 5.442797 5.796120 2.605079 1.555108 3.022025 0.000000 3.004217 4.966963 6.763718 2.632591 3.011402 1.546003 2.559336 0.000000 3.569244 5.288537 6.638687 3.009650 2.531402 2.569321 1.549692 1.540902 0.000000 3.688411 2.497972 8.138086 1.561104 2.556826 2.473317 3.941118 3.878821 4.284247 0.000000 5.636551 5.105882 6.242918 2.583569 1.549206 3.989873 2.522506 4.439183 3.892613 3.200456 0.000000 1.251101 2.499654 8.769990 2.432486 3.196961 1.534629 3.838807 2.568044 3.215704 2.484566 4.591200 0.000000 5.732393 6.619302 4.258753 3.233244 2.564006 3.749126 1.538957 3.180434 2.607872 4.711188 2.924786 4.934774 0.000000 3.262849 4.325977 7.600485 2.574390 3.965966 1.564504 4.374708 2.530534 3.917863 3.108027 5.115000 2.481325 4.726209 0.000000 6.556164 6.235991 4.921491 3.102049 2.559713 4.465243 3.030989 4.781600 4.452919 3.970010 1.543827 5.447780 2.585128 5.272987 0.000000 2.498582 1.250468 9.231659 2.448056 3.219117 2.496545 4.385334 3.836643 4.259353 1.526348 4.234065 1.562915 5.468720 3.237513 5.234303 0.000000 6.602418 6.952627 3.713835 3.455056 2.919451 4.401803 2.583351 4.241973 3.880501 4.739976 2.570516 5.621316 1.428502 5.176457 1.527602 5.824843 0.000000 6.369712 7.718258 3.746545 4.368964 3.867292 4.494540 2.573518 3.510482 3.029404 5.912818 4.337772 5.749141 1.417998 5.285880 3.861871 6.542370 2.439299 0.000000 7.835603 8.253399 2.402101 4.677085 4.322009 5.523613 3.877978 5.264778 5.032720 5.940474 3.861951 6.860254 2.461500 6.046503 2.523546 7.101755 1.414273 2.799675 0.000000 7.644097 8.912121 2.481486 5.396712 5.020803 5.605241 3.882934 4.703439 4.418085 6.919769 5.218810 6.970431 2.476415 6.147714 4.367643 7.706476 2.841114 1.409706 2.443877 0.000000 8.297827 9.144375 1.408310 5.518409 5.197421 6.045614 4.389609 5.462342 5.255266 6.924596 5.018893 7.454528 2.852029 6.486390 3.833870 7.945885 2.456109 2.432960 1.408606 1.414533 0.000000 4.548642 4.568190 6.005464 1.104388 2.191669 2.193632 2.975776 3.050261 3.570359 2.214361 2.736276 3.365965 3.048291 2.656045 2.662532 3.379465 2.940697 4.124837 3.958335 4.913860 4.836862 0.000000 3.755912 3.640909 7.590844 2.173303 1.113246 2.931467 2.154361 3.380990 2.737795 2.639457 2.170592 2.945380 3.486041 4.396886 3.506160 2.839539 3.964381 4.698570 5.377647 5.946845 6.223689 3.080702 0.000000 5.152041 5.931818 6.172666 3.519876 2.148003 4.002939 1.112621 3.493115 2.156090 4.665065 2.731214 4.572131 2.144465 5.431500 3.428668 5.015800 3.070183 3.017000 4.306565 4.278821 4.797818 3.958718 2.377723 0.000000 2.685137 5.204425 7.621463 3.550677 3.986930 2.164687 3.516921 1.106734 2.184131 4.577066 5.472642 2.712084 4.193726 2.816396 5.885296 4.208385 5.321481 4.314450 6.291828 5.472314 6.362203 4.034026 4.158699 4.319465 0.000000 4.015848 5.835827 5.905571 3.006924 3.472720 2.170728 2.847897 1.107078 2.177672 4.402079 4.684742 3.494216 2.889037 2.643008 4.662662 4.642326 3.873277 2.939870 4.657266 3.926168 4.685709 3.020942 4.106268 3.852545 1.784791 0.000000 4.341480 6.331265 6.521978 4.052173 3.508593 3.520486 2.207934 2.180193 1.105350 5.379661 4.719149 4.185199 2.869682 4.700913 5.122789 5.331175 4.281209 2.780906 5.247242 4.123678 5.192077 4.480623 3.731518 2.520091 2.516980 2.503449 0.000000 3.046433 4.775567 7.677045 3.328575 2.743832 2.851967 2.167896 2.178764 1.108292 4.283938 4.157375 2.928123 3.530007 4.316838 5.036748 3.932050 4.712345 4.064268 5.961300 5.469144 6.280706 4.138646 2.480572 2.420246 2.494984 3.091663 1.765814 0.000000 4.501443 2.766259 8.374938 2.252745 2.682960 3.448571 4.222921 4.721203 4.842698 1.103207 2.840669 3.370911 5.002598 4.191225 3.782785 2.176693 4.842668 6.325706 6.058406 7.305700 7.183074 2.797665 2.637495 4.749115 5.485833 5.243888 5.931864 4.769173 0.000000 4.242432 2.942792 8.358359 2.224800 3.495064 2.932480 4.799900 4.430569 5.102568 1.108280 3.979737 3.071804 5.345330 2.986770 4.443595 2.152691 5.222568 6.479236 6.262590 7.350708 7.248312 2.443676 3.725622 5.617956 5.071674 4.790244 6.166989 5.209809 1.771519 0.000000 5.838910 4.712437 7.089369 2.854688 2.209913 4.366878 3.502343 5.118882 4.726104 2.897993 1.106635 4.743562 3.984639 5.374354 2.179157 4.017721 3.502734 5.402065 4.687352 6.245123 5.938932 3.052703 2.517823 3.711031 6.104037 5.441856 5.645132 4.845718 2.202184 3.595406 0.000000 6.169893 5.720427 6.469224 3.521683 2.164135 4.776917 2.701749 5.000645 4.130028 4.127304 1.107820 5.256751 3.182743 6.038383 2.180032 4.958928 2.958874 4.500384 4.181662 5.393889 5.255661 3.773362 2.460296 2.439721 5.989779 5.297003 4.810384 4.283926 3.676995 4.994740 1.774486 0.000000 3.135290 4.776171 8.228571 3.536811 4.796334 2.203098 5.004625 2.729686 4.227471 4.033739 6.068920 2.773852 5.406407 1.104472 6.270552 3.822541 6.032161 5.760044 6.862051 6.630025 7.135098 3.711400 5.113344 6.026073 2.567226 2.873108 4.856254 4.554427 5.133396 3.937185 6.376400 6.925671 0.000000 4.273211 5.259386 6.727073 2.823737 4.160694 2.190214 4.408736 2.787551 4.147340 3.627944 5.122431 3.446550 4.385917 1.105318 4.952332 4.112101 4.693370 4.823326 5.354241 5.477635 5.715790 2.468301 4.827676 5.516566 3.248169 2.445815 4.816856 4.783643 4.622644 3.416203 5.474467 6.076071 1.794308 0.000000 3.567095 3.904205 8.277099 2.837084 4.361612 2.242183 5.081521 3.518877 4.786030 2.805604 5.350662 2.710341 5.482261 1.104957 5.560242 2.968899 5.732834 6.194200 6.611100 7.021669 7.205147 2.911203 4.708073 6.103105 3.803205 3.706895 5.663275 5.058138 3.866252 2.350091 5.385156 6.343975 1.785846 1.788688 0.000000 6.556835 6.052864 5.148121 2.937359 2.967084 4.331735 3.678856 4.901339 4.911697 3.619780 2.185003 5.366516 3.221275 4.843756 1.109626 5.041088 2.156332 4.417823 2.872436 4.822053 4.182905 2.224266 3.932100 4.287522 5.983566 4.712460 5.667244 5.518089 3.510129 3.828003 2.424148 3.080324 5.901729 4.446899 4.978660 0.000000 7.589871 7.071522 4.968702 4.160175 3.501002 5.562020 3.914054 5.855260 5.410766 4.863310 2.180660 6.485220 3.378530 6.355834 1.106836 6.156959 2.164227 4.534180 2.713204 4.834692 4.080300 3.720878 4.320719 4.081660 6.958252 5.714145 6.005360 5.956404 4.492230 5.301719 2.581162 2.426889 7.366003 6.002764 6.591117 1.763034 0.000000 6.079012 7.799706 4.629747 4.738183 4.234036 4.541259 2.775118 3.271432 2.691032 6.273123 4.975764 5.664380 2.177962 5.388081 4.756548 6.661211 3.436592 1.095074 3.894588 2.154619 3.416438 4.686803 4.884837 3.125606 3.849963 2.811097 2.081193 3.673783 6.770442 6.898727 6.038190 5.073134 5.674757 5.057116 6.386115 5.320879 5.483926 0.000000 8.606580 8.722431 2.587735 5.236717 4.957429 6.244861 4.765657 6.175766 6.002941 6.320087 4.221352 7.553869 3.459071 6.662365 2.720984 7.614680 2.185495 3.895108 1.095605 3.426983 2.158081 4.423657 6.006104 5.159287 7.224969 5.581457 6.295097 6.885179 6.320679 6.532619 4.860501 4.563476 7.548772 5.932520 7.091547 2.870151 2.562225 4.989891 0.000000 8.269388 9.781222 2.754663 6.328740 5.993865 6.351609 4.752683 5.289391 5.048370 7.873218 6.284720 7.706692 3.465379 6.807227 5.465361 8.571994 3.938796 2.179962 3.443628 1.097731 2.189698 5.869228 6.870511 5.097930 5.900796 4.456044 4.552906 6.091672 8.319800 8.287060 7.322926 6.421055 7.152932 6.115811 7.743185 5.897592 5.910301 2.479453 4.336979 0.000000 9.989799 11.034952 0.989217 7.394822 7.159168 7.761536 6.251198 7.041102 6.924834 8.810811 6.996806 9.219247 4.733352 8.009619 5.756855 9.814887 4.438023 3.939841 3.241292 2.543884 1.987249 6.656573 8.175100 6.609015 7.802069 6.131918 6.661346 7.984190 9.118732 9.046964 7.897546 7.188351 8.530170 7.127039 8.764414 6.013334 5.867608 4.649312 3.559249 2.395759 0.000000 C18H20O3 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 0 264.19079999999985 AuxInfo=1/0/N:14,15,20,11,18,9,8,19,10,17,21,13,7,5,4,16,12,6,3,2,1/CRV:3.3,5.3,8.3,10.3,11.3,12.3,16.3,17.3,20.1,21.1/rA:41O1O1OCCCCCCCCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s5;s1s6;s7;s6;s11;s2s10s12;s13s15;s13;s17;s18;s3s19s20;s4;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s14;s15;s15;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6865086 0.1924449 0.1748820 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= 13861 NPrTT= 70626 LenC2= 12611 LenP2D= 41253. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 4.18D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 241 242 242 242 243 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -921.963074802229 -922.098574879281 -0.135500077053 -922.206327860373 -0.107752981092 -921.449567775464 0.756760084909 -922.314765116315 -0.865197340851 -922.371786690952 -0.057021574637 -922.379462439777 -0.007675748825 -922.379637729329 -0.000175289552 -922.379648931206 -0.000011201877 -922.379659609764 -0.000010678558 -922.379829719181 -0.000170109417 -922.379830225386 -0.000000506205 -922.379830064196 0.000000161190 -922.379830698990 -0.000000634794 -922.379830730647 -0.000000031657 -922.379830732336 -0.000000001690 -922.379830732536 -0.000000000200 -922.379830732612 -0.000000000076 -922.379830732611 0.000000000001 -922.379830733 19 9.177855480239e+02 -5.573120753680e+03 2.020731914910e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327548. IVT= 210048 IEndB= 210048 NGot= 4160749568 MDV= 3668328521 LenX= 3668328521 LenY= 3668265580 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= 31375 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 4160748904 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500129534. 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.32D-14 1.00D-09 XBig12= 3.43D+02 8.30D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.32D-14 1.00D-09 XBig12= 8.70D+01 1.74D+00. 123 vectors produced by pass 2 Test12= 1.32D-14 1.00D-09 XBig12= 2.12D-01 4.36D-02. 123 vectors produced by pass 3 Test12= 1.32D-14 1.00D-09 XBig12= 1.75D-04 1.01D-03. 76 vectors produced by pass 4 Test12= 1.32D-14 1.00D-09 XBig12= 2.01D-08 9.63D-06. 8 vectors produced by pass 5 Test12= 1.32D-14 1.00D-09 XBig12= 1.99D-12 1.26D-07. 2 vectors produced by pass 6 Test12= 1.32D-14 1.00D-09 XBig12= 1.37D-15 2.69D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 578 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 237.589 -10.546 187.049 20.911 9.100 142.234 397.091 -17.414 361.015 70.732 37.667 261.168 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3348.200S 2017-06-21T18:45:27.000+02:00 -18.79571 -18.78210 -18.78136 -10.00321 -9.99740 -9.97015 -9.93289 -9.92329 -9.92009 -9.91941 -9.91522 -9.91330 -9.91220 -9.91211 -9.90979 -9.90752 -9.90686 -9.90481 -9.90265 -9.90009 -9.89966 -0.98280 -0.97258 -0.96371 -0.80590 -0.78533 -0.74461 -0.72880 -0.70432 -0.67594 -0.67230 -0.64639 -0.62002 -0.61327 -0.58393 -0.56097 -0.56057 -0.53028 -0.52026 -0.49677 -0.47776 -0.45828 -0.44593 -0.43680 -0.42771 -0.42454 -0.41948 -0.40629 -0.40232 -0.39398 -0.39072 -0.38278 -0.37919 -0.37666 -0.36183 -0.35913 -0.35445 -0.35061 -0.34463 -0.33983 -0.33877 -0.33435 -0.32915 -0.32043 -0.31688 -0.30717 -0.30286 -0.29642 -0.28249 -0.27820 -0.26857 -0.26259 -0.24859 -0.22401 -0.19685 -0.19329 -0.13450 -0.04531 -0.02844 -0.01992 0.02846 0.06178 0.06721 0.07325 0.07908 0.08647 0.09355 0.10272 0.10475 0.10988 0.11491 0.12068 0.12605 0.12819 0.13594 0.13861 0.14415 0.14558 0.15097 0.15918 0.16013 0.16231 0.17111 0.17370 0.17435 0.18533 0.19048 0.19209 0.20230 0.20477 0.21025 0.21982 0.22356 0.22973 0.23387 0.23871 0.24503 0.24851 0.25373 0.25806 0.26448 0.27369 0.27738 0.28720 0.30718 0.31055 0.31722 0.32500 0.32571 0.33161 0.33660 0.34340 0.35454 0.35524 0.36459 0.36806 0.37365 0.38001 0.38489 0.39144 0.39458 0.39838 0.40745 0.41013 0.41711 0.42878 0.43367 0.44149 0.44412 0.45556 0.45831 0.46507 0.47225 0.47764 0.49065 0.49596 0.50161 0.51094 0.52704 0.53685 0.54020 0.54646 0.54816 0.56741 0.57000 0.58211 0.60426 0.61790 0.61978 0.63161 0.64925 0.67061 0.68863 0.69165 0.70398 0.72473 0.74579 0.75352 0.75984 0.77579 0.80708 0.80972 0.82153 0.82647 0.84966 0.85853 0.87300 0.87716 0.89826 0.90430 0.93156 0.93907 0.94764 0.96301 0.97291 0.99040 0.99988 1.00497 1.02289 1.03165 1.05345 1.05518 1.06877 1.07489 1.09386 1.10258 1.11424 1.12669 1.14487 1.16189 1.18203 1.19175 1.21901 1.21980 1.24152 1.26792 1.29231 1.29716 1.32632 1.35803 1.39129 1.42686 1.45495 1.49061 1.51035 1.52897 1.66316 1.70878 1.72694 22.31513 22.39550 22.50382 22.53505 22.56043 22.58459 22.60204 22.61462 22.62939 22.64655 22.67969 22.68829 22.70018 22.70161 22.71552 22.72695 22.73148 22.80056 41.51674 41.51873 41.53852 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 O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.136211 -0.132949 -0.436059 -0.209975 -0.108104 0.257940 -0.195057 -0.469621 -0.485709 -0.596052 -0.498838 0.002418 0.274459 -0.754185 -0.576459 0.057683 0.291536 -0.375145 -0.527991 -0.436915 0.284146 0.275223 0.222588 0.220082 0.223087 0.227331 0.199323 0.227862 0.256108 0.264216 0.212003 0.222354 0.239842 0.232190 0.224389 0.228105 0.232162 0.229801 0.259288 0.220863 0.354269 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O C C C C C C C C C C C C C C C C C C -0.136211 -0.132949 -0.081790 0.065248 0.114483 0.257940 0.025025 -0.019204 -0.058523 -0.075727 -0.064481 0.002418 0.274459 -0.057764 -0.116191 0.057683 0.291536 -0.145344 -0.268703 -0.216052 0.284146 0.00000 1.93566418e+00 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