Gaussian 09 GINC-KIMIK2034 CBGUSER 000263904 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 248.19139999999987 0 1 AuxInfo=1/0/N:14,11,20,9,17,12,19,8,7,6,16,13,15,18,10,3,5,4,1,2/CRV:5.3,7.3,11.3,13.3,14.3,15.3/rA:46OOCCCCCCCC3CCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s3;s6s7;s4;s4;s8;s1s5;s5;s10s12;s10;s15;s2s16;s17s18;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s17;s1;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20519.inp" -scrdir="/scratch/" chk=000263904.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 000263904 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 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 1 1 1 1 1 1 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 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 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 (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 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 16 16 17 17 18 19 20 20 20 13 42 18 20 4 5 8 21 6 10 11 7 13 14 9 22 23 9 24 25 12 26 27 28 29 15 16 30 31 32 15 33 34 35 36 37 38 39 17 18 40 19 41 19 43 44 45 46 1.4388 0.9803 1.3811 1.4468 1.5592 1.5609 1.5392 1.1236 1.5496 1.5246 1.5495 1.5502 1.5488 1.5423 1.5287 1.1082 1.1075 1.5296 1.1064 1.1084 1.5327 1.1098 1.1091 1.1064 1.1087 1.4138 1.3962 1.0932 1.0963 1.0959 1.5037 1.1148 1.1105 1.1062 1.1042 1.0967 1.0925 1.099 1.4016 1.4065 1.0899 1.3976 1.0905 1.3976 1.0831 1.0936 1.0976 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 18 4 4 4 5 5 8 3 3 3 6 6 10 3 3 3 7 7 13 4 4 4 9 9 22 5 5 5 9 9 24 3 3 3 12 12 26 6 6 6 7 7 28 4 4 15 4 4 4 30 30 31 8 8 8 15 15 33 1 1 1 5 5 35 5 5 5 37 37 38 10 10 12 10 10 18 15 15 19 2 2 16 17 17 18 2 2 2 44 44 45 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 42 20 5 8 21 8 21 21 6 10 11 10 11 11 7 13 14 13 14 14 9 22 23 22 23 23 9 24 25 24 25 25 12 26 27 26 27 27 7 28 29 28 29 29 15 16 16 30 31 32 31 32 32 15 33 34 33 34 34 5 35 36 35 36 36 37 38 39 38 39 39 12 17 17 18 40 40 19 41 41 16 19 19 18 43 43 44 45 46 45 46 46 110.023 117.6817 115.5024 109.8926 105.8013 113.4305 104.7859 106.6094 109.5149 111.6732 109.4551 113.1042 107.1355 105.7475 109.7978 112.9554 108.9781 108.7528 108.2015 108.0348 112.6294 110.0223 109.0523 109.9158 109.513 105.4525 111.9966 109.7362 109.4085 109.7913 110.2101 105.4923 115.1673 109.3971 108.3355 109.1172 109.0336 105.3325 110.3124 110.0042 109.9317 110.0832 110.5194 105.9021 120.5122 120.1447 119.246 111.864 111.4117 111.0142 107.7406 107.765 106.8159 115.6771 108.8928 108.8408 108.189 109.2644 105.4948 111.5451 102.3231 108.4353 112.335 112.1311 109.582 111.4328 112.3828 110.4509 107.7258 106.5773 108.0264 122.7396 119.688 117.5547 119.811 121.4183 118.7703 121.6926 119.6544 118.6529 112.5518 125.6896 121.7583 117.8027 120.1633 122.034 110.3376 101.8459 110.3613 110.9988 111.89 110.9802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 42 42 42 20 20 18 18 18 5 5 5 8 8 8 21 21 21 4 4 4 8 8 8 21 21 21 4 4 4 5 5 5 21 21 21 3 3 3 10 10 10 11 11 11 3 3 6 6 11 11 3 3 3 6 6 6 10 10 10 3 3 3 13 13 13 14 14 14 3 3 3 7 7 7 14 14 14 3 3 3 7 7 7 13 13 13 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 4 4 16 16 4 4 15 15 8 8 33 33 34 34 10 10 12 12 10 10 40 40 15 15 41 41 2 2 16 16 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 13 13 13 18 18 20 20 20 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 5 35 36 16 19 44 45 46 6 10 11 6 10 11 6 10 11 7 13 14 7 13 14 7 13 14 12 26 27 12 26 27 12 26 27 9 22 23 9 22 23 9 22 23 15 16 15 16 15 16 30 31 32 30 31 32 30 31 32 9 24 25 9 24 25 9 24 25 1 35 36 1 35 36 1 35 36 37 38 39 37 38 39 37 38 39 7 28 29 7 28 29 7 28 29 6 28 29 6 28 29 6 28 29 15 33 34 15 33 34 15 33 34 12 17 12 17 18 40 18 40 10 17 10 17 10 17 19 41 19 41 2 19 2 19 18 43 18 43 17 43 17 43 57.0644 177.3596 -66.8909 -179.6516 0.5333 -62.4168 179.6635 61.7549 49.293 -76.7815 166.468 179.1691 53.0946 -63.6559 -66.1021 167.8234 51.0729 -49.791 71.7789 -168.1412 -177.9319 -56.362 63.7179 66.1816 -172.2486 -52.1687 -52.8297 -176.1328 69.5358 78.153 -45.1501 -159.4815 -167.0425 69.6544 -44.677 -53.1644 -176.1686 68.6261 72.0885 -50.9157 -166.1209 -171.788 65.2077 -49.9975 -30.8112 152.7976 -154.8914 28.7174 88.1648 -88.2264 -55.9565 64.7082 -176.3763 62.7058 -176.6295 -57.7139 -176.3912 -55.7265 63.1891 53.6775 -68.5237 176.1814 -70.3761 167.4227 52.1278 172.5071 50.3059 -64.989 177.978 63.7558 -60.1786 -59.8642 -174.0863 61.9792 57.3589 -56.8633 179.2023 -54.2308 66.7929 -172.4932 -173.579 -52.5552 68.1587 68.8426 -170.1336 -49.4197 59.2681 -179.1027 -62.8597 -177.6682 -56.039 60.204 -62.2611 59.3681 175.6111 -59.2885 179.1291 62.4922 62.8812 -58.7011 -175.3381 178.6648 57.0824 -59.5545 27.7385 -94.3085 151.1642 151.19 29.143 -85.3843 -94.2518 143.7012 29.1739 5.2095 -176.3595 -178.3671 0.0639 176.6769 -3.1038 0.2401 -179.5406 -2.9758 178.5616 119.4455 -59.017 -126.1789 55.3585 -0.1771 179.9224 178.3343 -1.5661 179.7276 -0.4491 -0.486 179.3374 -0.0194 -179.9682 179.882 -0.0668 -179.8672 0.0806 0.3337 -179.7185 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 276 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 74418 LenC2= 13778 LenP2D= 44766. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 3.77D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00216 0.00236 0.00268 0.00447 0.00478 0.00557 0.00649 0.00870 0.01072 0.01124 0.01215 0.01567 0.01873 0.01941 0.02044 0.02063 0.02080 0.02091 0.02111 0.02119 0.02197 0.02909 0.03332 0.03725 0.04007 0.04172 0.04564 0.04644 0.04776 0.04855 0.04917 0.04993 0.05296 0.05314 0.05510 0.05526 0.05562 0.05583 0.05658 0.05706 0.05941 0.06082 0.07036 0.07085 0.07766 0.08409 0.08502 0.08533 0.08749 0.08942 0.09115 0.09499 0.09915 0.09930 0.10588 0.11796 0.11928 0.12227 0.13512 0.13937 0.14302 0.15474 0.15661 0.15907 0.15994 0.16000 0.16000 0.16000 0.16000 0.16001 0.16023 0.16035 0.16111 0.16132 0.16749 0.18024 0.20351 0.22469 0.23066 0.23238 0.23850 0.24443 0.25010 0.25406 0.25505 0.26098 0.27451 0.27688 0.27870 0.28300 0.28534 0.28561 0.28919 0.29279 0.30096 0.30627 0.31294 0.31798 0.32233 0.32554 0.32645 0.32729 0.32805 0.32815 0.32857 0.32938 0.32984 0.33083 0.33441 0.33698 0.33846 0.33960 0.34096 0.34175 0.34209 0.34391 0.34409 0.34499 0.34517 0.34768 0.34948 0.35677 0.38478 0.39585 0.40197 0.41558 0.44399 0.45150 0.45614 0.47736 0.48936 0.51177 RFO step: Lambda=-3.66568687D-07. 1 2 3 0.00206080 0.00000181 0.00000000 0.00000107 0.00000053 0.00000053 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 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 D1 D2 D3 D4 D5 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1.17001 1.27804 -0.91822 -2.92049 -2.97045 1.11648 -0.88579 -0.56851 2.67328 -2.73983 0.50197 1.50554 -1.53585 -0.91554 1.20345 -2.99819 1.14277 -3.02143 -0.93988 -3.01821 -0.89923 1.18233 0.94031 -1.15495 3.12507 -1.23178 2.95614 0.95298 3.00990 0.91464 -1.08852 -3.05424 1.22441 -0.87666 -0.92662 -2.93115 1.25096 1.11083 -0.89370 -2.99477 -1.07487 1.03649 3.12992 -3.13726 -1.02591 1.06752 1.08281 -3.08903 -0.99560 1.03837 -3.13891 -1.09486 -3.05505 -0.94914 1.09490 -1.03735 1.06856 3.11261 -1.05231 3.12663 1.06860 1.04451 -1.05973 -3.11776 3.06786 0.96362 -1.09441 0.50943 -1.62379 2.65967 2.68606 0.55283 -1.44689 -1.59629 2.55368 0.55395 0.14144 -3.04410 -3.09794 -0.00029 3.04505 -0.09318 0.00213 -3.13610 -0.09814 3.08713 2.05382 -1.04409 -2.24491 0.94036 0.00167 -3.13481 3.10130 -0.03517 3.14040 -0.00529 -0.00440 3.13309 -0.00471 3.13997 3.13176 -0.00674 -3.13970 -0.00125 0.00640 -3.13834 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000161 0.000024 0.008658 0.002061 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.641222e-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 R45 R46 R47 R48 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 16 16 17 17 18 19 20 20 20 13 42 18 20 4 5 8 21 6 10 11 7 13 14 9 22 23 9 24 25 12 26 27 28 29 15 16 30 31 32 15 33 34 35 36 37 38 39 17 18 40 19 41 19 43 44 45 46 1.4777 0.9894 1.4085 1.4632 1.5795 1.5856 1.555 1.1135 1.557 1.5466 1.5663 1.559 1.5612 1.5532 1.5403 1.1056 1.1105 1.541 1.1098 1.1077 1.5512 1.1052 1.1054 1.1073 1.1085 1.4292 1.414 1.1074 1.103 1.1057 1.5269 1.108 1.1086 1.102 1.1055 1.1052 1.1067 1.1048 1.4137 1.4137 1.0934 1.4112 1.0979 1.4145 1.0939 1.108 1.1002 1.1079 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 18 4 4 4 5 5 8 3 3 3 6 6 10 3 3 3 7 7 13 4 4 4 9 9 22 5 5 5 9 9 24 3 3 3 12 12 26 6 6 6 7 7 28 4 4 15 4 4 4 30 30 31 8 8 8 15 15 33 1 1 1 5 5 35 5 5 5 37 37 38 10 10 12 10 10 18 15 15 19 2 2 16 17 17 18 2 2 2 44 44 45 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 42 20 5 8 21 8 21 21 6 10 11 10 11 11 7 13 14 13 14 14 9 22 23 22 23 23 9 24 25 24 25 25 12 26 27 26 27 27 7 28 29 28 29 29 15 16 16 30 31 32 31 32 32 15 33 34 33 34 34 5 35 36 35 36 36 37 38 39 38 39 39 12 17 17 18 40 40 19 41 41 16 19 19 18 43 43 44 45 46 45 46 46 108.7022 117.3073 116.3591 109.693 104.6763 115.4184 103.3159 106.023 109.3549 111.6801 109.1392 113.8125 106.4506 106.1394 108.9436 113.2148 109.5401 109.737 107.4376 107.8053 113.7272 110.4781 107.2173 111.1698 108.1103 105.7108 113.2704 108.3589 109.3317 108.1941 111.6242 105.7266 115.2088 110.2609 107.492 109.1795 108.7217 105.5117 109.0333 109.8809 110.0294 110.0416 111.2076 106.625 120.1496 121.0261 118.5834 110.5675 112.3365 109.7917 108.5294 108.2152 107.2605 115.4938 109.8669 108.8271 107.8468 109.2 105.1 112.8952 103.4844 110.166 109.7459 111.6213 108.548 112.2227 111.0175 109.6731 108.0124 107.2347 108.5384 122.7732 118.914 118.2666 121.6685 121.4704 116.8608 122.5889 118.6651 118.7453 115.1626 124.7386 120.0983 118.1459 120.0294 121.8245 111.4263 105.2131 111.4394 109.6261 109.4185 109.6303 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 42 42 42 20 20 18 18 18 5 5 5 8 8 8 21 21 21 4 4 4 8 8 8 21 21 21 4 4 4 5 5 5 21 21 21 3 3 3 10 10 10 11 11 11 3 3 6 6 11 11 3 3 3 6 6 6 10 10 10 3 3 3 13 13 13 14 14 14 3 3 3 7 7 7 14 14 14 3 3 3 7 7 7 13 13 13 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 4 4 16 16 4 4 15 15 8 8 33 33 34 34 10 10 12 12 10 10 40 40 15 15 41 41 2 2 16 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 13 13 13 18 18 20 20 20 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 5 35 36 16 19 44 45 46 6 10 11 6 10 11 6 10 11 7 13 14 7 13 14 7 13 14 12 26 27 12 26 27 12 26 27 9 22 23 9 22 23 9 22 23 15 16 15 16 15 16 30 31 32 30 31 32 30 31 32 9 24 25 9 24 25 9 24 25 1 35 36 1 35 36 1 35 36 37 38 39 37 38 39 37 38 39 7 28 29 7 28 29 7 28 29 6 28 29 6 28 29 6 28 29 15 33 34 15 33 34 15 33 34 12 17 12 17 18 40 18 40 10 17 10 17 10 17 19 41 19 41 2 19 2 19 18 43 18 43 17 43 17 77.5601 -163.8585 -47.9749 179.5172 -0.2331 -61.0173 -179.7443 61.5168 47.1448 -79.7359 163.2246 -179.5299 53.5894 -63.4501 -66.1518 166.9674 49.9279 -47.8184 74.5736 -165.0767 -178.5012 -56.1093 64.2405 66.2513 -171.3567 -51.007 -53.2241 -177.3374 68.1291 80.5813 -43.532 -158.0655 -165.7287 70.158 -44.3755 -52.4565 -178.2759 66.9947 73.2058 -52.6136 -167.343 -170.2352 63.9454 -50.784 -32.5185 153.2011 -156.9399 28.7797 86.3198 -87.9606 -52.4632 68.9451 -171.7944 65.458 -173.1337 -53.8731 -172.9614 -51.5531 67.7075 53.7703 -66.2848 178.9393 -70.6948 169.25 54.4742 172.3553 52.3002 -62.4757 -175.0289 70.103 -50.2832 -53.0797 -167.9478 71.666 63.6393 -51.2287 -171.615 -61.5565 59.4285 179.3676 -179.7563 -58.7713 61.1678 62.0368 -176.9782 -57.0391 59.5586 -179.7611 -62.6542 -174.989 -54.3087 62.7982 -59.3837 61.2966 178.4035 -60.2694 179.1489 61.23 59.8796 -60.7021 -178.621 175.8051 55.2234 -62.6955 29.1622 -93.0679 152.3592 153.8417 31.6115 -82.9613 -91.5223 146.2476 31.6748 8.0883 -174.4298 -177.4928 -0.011 174.4847 -5.3228 0.1167 -179.6908 -5.6256 176.877 117.6766 -59.8208 -128.6255 53.8771 0.0942 -179.6139 177.6903 -2.0178 179.9343 -0.3028 -0.2498 179.5131 -0.2738 179.9121 179.434 -0.3801 -179.8899 -0.0793 0.3713 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.19139999999987 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0.73936 0.65550 0.90232 0.94914 0.74771 0.13062 0.23190 0.07234 1.17421 0.81419 0.72283 0.71768 0.87530 0.91521 0.93561 0.16383 0.22005 0.24923 1.17429 0.81380 0.74809 0.40941 0.89893 0.90652 0.81465 -0.05979 -0.14441 0.14398 1.17425 0.81390 0.74344 0.56382 0.89822 0.94242 0.82079 0.12553 0.23918 0.25282 1.17434 0.81395 0.74811 0.56731 0.90479 0.93170 0.79749 0.02524 0.19760 0.21305 1.17442 0.81386 0.77504 0.31674 0.83673 0.87960 0.83805 -0.03427 -0.05867 0.15808 1.17426 0.81406 0.74232 0.54211 0.92613 0.90264 0.83577 0.15546 0.06872 0.26012 1.17432 0.81428 0.75137 0.67841 0.76351 0.96691 0.92266 0.09645 0.20973 0.16124 0.51202 0.29740 0.51795 0.28125 0.51456 0.28161 0.51443 0.27116 0.51899 0.30523 0.51495 0.27182 0.51653 0.25732 0.51520 0.28889 0.51513 0.25512 0.51740 0.26347 0.51679 0.24924 0.51491 0.25645 0.51355 0.26569 0.51280 0.25860 0.52005 0.26836 0.51975 0.24657 0.51735 0.27013 0.51698 0.27110 0.50978 0.24609 0.51610 0.22387 0.52034 0.24156 0.49540 0.18056 0.52031 0.23367 0.51741 0.26205 0.51471 0.24341 0.51726 0.26108 -1.2385 -0.3722 1.1425 1.7256 -110.6645 -117.6602 -128.4070 -6.1502 10.4763 3.6635 8.2461 1.2504 -9.4965 -6.1502 10.4763 3.6635 -118.1751 0.3397 27.1225 -3.2596 -11.0408 -19.9026 -23.5875 -22.6563 -2.6384 12.6090 -3976.3554 -1437.0705 -1429.4069 -51.7219 147.7461 -47.2404 -11.7670 23.3045 60.0349 -981.3298 -967.3180 -458.9144 28.5502 -11.3970 -51.9475 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:14,11,20,9,17,12,19,8,7,6,16,13,15,18,10,3,5,4,1,2/CRV:5.3,7.3,11.3,13.3,14.3,15.3/rA:46OOCCCCCCCC3CCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s3;s6s7;s4;s4;s8;s1s5;s5;s10s12;s10;s15;s2s16;s17s18;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s17;s1;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.924777 0.000000 3.943611 6.223772 0.000000 4.669293 4.954452 1.579485 0.000000 2.532923 6.647177 1.585570 2.689364 0.000000 4.792246 5.118913 2.559096 1.556968 3.028939 0.000000 2.948806 6.686010 2.559178 3.029073 1.558984 2.509072 0.000000 4.572932 6.612156 1.554970 2.562808 2.654898 3.932433 3.987461 0.000000 3.698251 5.459613 2.989899 2.593611 2.589071 1.540336 1.540986 4.448942 0.000000 4.664031 3.705642 2.586827 1.546611 3.392104 2.600117 3.914722 2.977549 3.268689 0.000000 6.180332 5.491027 2.563228 1.566260 4.007064 2.501699 4.349255 3.040550 3.909739 2.488354 0.000000 4.636236 5.770477 2.622747 3.038606 3.427944 4.497655 4.756287 1.551192 4.933482 2.595480 3.620064 0.000000 1.477669 6.130123 2.627299 3.377009 1.561161 3.848817 2.551760 3.164076 3.170307 3.364259 4.835418 3.224422 0.000000 3.011542 8.170566 2.563931 4.003045 1.553174 4.361757 2.508783 3.164621 3.910450 4.812397 5.060072 4.190708 2.516440 0.000000 4.721482 4.244674 2.955202 2.579704 3.725951 3.894264 4.689007 2.603184 4.389737 1.429166 3.292587 1.526915 3.357471 4.913957 0.000000 5.335409 2.382367 3.869258 2.577972 4.462282 2.984162 4.623640 4.391522 3.559719 1.414034 3.309188 3.869544 4.267979 5.975443 2.444534 0.000000 5.432552 3.752184 4.352398 3.868296 4.953370 5.030567 5.862291 3.898139 5.424511 2.448464 4.474477 2.524822 4.256910 6.132533 1.413745 2.789235 0.000000 5.980085 1.408462 5.027232 3.886075 5.536406 4.386799 5.822284 5.267383 4.797983 2.469246 4.503709 4.365180 5.013861 7.014685 2.840489 1.413734 2.423959 0.000000 6.037359 2.500988 5.237769 4.408526 5.758357 5.261185 6.375581 5.080857 5.625586 2.865521 4.999201 3.848427 5.023558 7.096926 2.477800 2.450505 1.411247 1.414465 0.000000 7.871500 1.463180 7.467929 6.286330 7.855071 6.556948 7.995074 7.679790 6.828938 4.919386 6.782208 6.635938 7.154535 9.341431 5.152483 3.720418 4.298109 2.452657 2.889013 0.000000 4.666392 7.072239 1.113465 2.150753 2.137074 2.773372 2.752299 2.147918 3.344579 3.487317 2.634157 3.520201 3.513586 2.626282 3.961233 4.691280 5.373804 5.940377 6.239818 8.373975 0.000000 5.588509 4.505559 3.530761 2.202488 4.066990 1.105601 3.484450 4.754362 2.196589 2.809055 2.767979 5.107145 4.686012 5.451361 4.227599 2.678284 5.163322 4.024539 5.116212 5.968405 3.778187 0.000000 5.405489 6.130361 2.813256 2.163570 3.363261 1.110536 2.715324 4.221448 2.160877 3.515245 2.606167 5.089736 4.508530 4.408499 4.719127 4.006606 5.949029 5.419707 6.270192 7.579376 2.565961 1.766516 0.000000 3.909978 7.461523 2.821354 3.363929 2.179867 2.720717 1.109750 4.279303 2.161968 4.556898 4.383159 5.320942 3.498934 2.651775 5.384287 5.316770 6.655872 6.612335 7.213290 8.826921 2.552872 3.715120 2.453198 0.000000 2.530045 7.237508 3.525832 4.068873 2.191031 3.490155 1.107657 4.824943 2.204444 4.765914 5.442976 5.488792 2.735580 2.752099 5.442883 5.366374 6.501684 6.448503 6.970558 8.478942 3.749274 4.358874 3.718769 1.767711 0.000000 4.516161 7.580879 2.197650 3.530939 2.797894 4.747365 4.264270 1.105205 5.044084 3.987010 4.048575 2.180396 3.284719 2.743498 3.490619 5.392896 4.671151 6.222593 5.933166 8.605510 2.550936 5.666996 4.937134 4.493560 4.945873 0.000000 5.644339 6.962859 2.161772 2.829996 3.543619 4.233574 4.703681 1.105442 5.051791 3.393515 2.691090 2.174620 4.232309 3.962752 3.105218 4.753438 4.350177 5.649687 5.495378 8.038642 2.336684 4.957179 4.347267 4.804184 5.638346 1.759816 0.000000 4.393302 5.921747 4.008477 3.543074 3.542002 2.181481 2.184113 5.509698 1.107320 4.235520 4.677071 6.036286 4.132390 4.688942 5.435164 4.287612 6.404965 5.486075 6.458345 7.294489 4.188369 2.501843 2.501963 2.501887 2.518561 6.078319 6.054629 0.000000 3.314260 4.707017 3.369957 2.870059 2.870075 2.184301 2.199869 4.621096 1.108545 2.981718 4.314388 4.756235 2.865073 4.308618 4.007978 3.045185 4.824747 4.084118 4.888363 5.995477 4.008850 2.558326 3.086722 3.097624 2.583686 5.247210 5.341344 1.776915 0.000000 6.542633 6.524171 2.744624 2.213218 4.153050 2.785781 4.382372 3.334280 4.163847 3.468314 1.107445 4.284779 5.265403 4.956770 4.233850 4.322812 5.493856 5.576086 6.086996 7.848531 2.341900 3.199103 2.425010 4.137222 5.487305 4.162092 2.838558 4.818446 4.802883 0.000000 6.551180 5.679797 2.905213 2.232268 4.451725 3.490440 5.098464 2.779686 4.789640 2.682764 1.103035 3.153677 5.115704 5.391194 3.012655 3.622560 4.097210 4.577724 4.787198 6.828851 3.089473 3.754724 3.671444 5.200145 6.167210 3.793475 2.190149 5.649577 5.060175 1.794302 0.000000 6.845459 5.019573 3.525144 2.201971 4.835042 2.674368 4.941210 4.076461 4.179090 2.781484 1.105744 4.431805 5.560418 6.008825 3.780347 3.118104 4.745259 4.259463 4.971971 6.323388 3.625787 2.476636 2.834687 4.994991 6.009330 5.117958 3.742118 4.783566 4.519265 1.792947 1.778526 0.000000 4.096950 6.168102 3.151265 3.797881 3.464192 5.107399 4.888029 2.191383 5.234072 3.271713 4.619173 1.108039 2.859162 4.054387 2.143886 4.438020 2.788155 4.784001 4.118736 6.923690 4.096289 5.777616 5.751728 5.568296 5.426239 2.360243 3.034205 6.334567 4.933148 5.242528 4.242414 5.430800 0.000000 5.686971 6.234656 3.508135 3.832455 4.465470 5.364195 5.806470 2.178318 5.958172 3.348668 4.031341 1.108590 4.305869 5.079940 2.161897 4.520250 2.769161 4.841730 4.132625 6.967945 4.245466 5.891959 5.889531 6.292676 6.569456 2.661646 2.334932 7.051056 5.800974 4.678635 3.284207 4.797291 1.759747 0.000000 2.038969 6.611716 2.952334 3.907348 2.194123 4.684317 3.501057 2.925720 4.205200 3.760711 5.201535 2.796214 1.102022 2.672466 3.321322 4.801012 4.119406 5.387024 5.107428 7.513322 3.844646 5.527535 5.300747 4.321464 3.693733 2.806015 4.029981 5.202962 3.909115 5.643037 5.260346 6.021264 2.131475 3.765157 0.000000 2.128856 5.042004 2.827018 3.039470 2.220652 3.523282 2.913024 3.370590 2.958753 2.614359 4.532646 3.069895 1.105525 3.495795 2.707471 3.308506 3.452056 3.954244 4.030916 6.053030 3.849875 4.156476 4.394985 3.937384 3.224398 3.792145 4.363680 3.942343 2.351463 5.160234 4.814465 5.093186 2.847077 4.146810 1.792129 0.000000 3.424886 8.476488 2.842640 4.388858 2.220838 5.064205 3.499656 2.853033 4.779459 5.029086 5.314639 3.805445 2.797358 1.105162 4.821703 6.302131 5.975171 7.222818 7.094454 9.559105 2.999362 6.131004 5.164344 3.691799 3.775485 2.101465 3.652084 5.653482 5.058746 5.261834 5.422563 6.339972 3.546619 4.552701 2.494168 3.779158 0.000000 4.004211 8.744205 2.807544 4.204759 2.206858 4.422092 2.743984 3.524008 4.150906 5.292153 5.021694 4.809785 3.498032 1.106735 5.542727 6.459468 6.855001 7.618426 7.805157 9.992664 2.402528 5.525857 4.187925 2.413768 3.104638 3.129805 4.066258 4.799488 4.787896 4.678048 5.427083 5.974198 4.861698 5.615402 3.724860 4.377989 1.789603 0.000000 2.619632 8.645544 3.528851 4.842681 2.188197 4.995415 2.743181 4.170660 4.223316 5.538280 6.027442 5.014272 2.716778 1.104774 5.649913 6.581035 6.761695 7.559404 7.653348 9.778333 3.649678 6.054345 5.087119 2.979006 2.521587 3.710952 5.034061 4.859613 4.529471 5.952524 6.413014 6.917206 4.699037 5.943349 2.932707 3.775748 1.779160 1.795236 0.000000 5.713681 2.524429 4.250366 2.811489 4.772747 2.645426 4.578279 5.053567 3.261722 2.192986 3.453854 4.780294 4.777364 6.308178 3.450599 1.093362 3.881650 2.142633 3.418366 3.984498 4.905347 1.990731 3.618053 5.171964 5.311100 6.055565 5.357852 3.747632 2.867477 4.338304 4.025711 3.026170 5.374201 5.471019 5.479376 3.876107 6.792405 6.676510 6.871551 0.000000 5.841107 4.654974 4.974328 4.742450 5.529201 6.000717 6.609883 4.222507 6.344012 3.439106 5.278461 2.690980 4.722000 6.523667 2.166358 3.887105 1.097886 3.417124 2.165000 4.958582 5.984792 6.211859 6.873690 7.404221 7.195320 4.815923 4.662040 7.359187 5.746151 6.242947 4.744213 5.642279 2.705635 2.627886 4.334688 4.064861 6.190835 7.298390 7.131363 4.979476 0.000000 0.989450 6.625785 4.247436 4.710016 2.852547 4.534518 2.747703 5.117943 3.238592 4.716375 6.264110 5.193609 2.024881 3.559444 5.024212 5.167155 5.705155 5.841146 6.102070 7.611622 4.932261 5.226182 5.182574 3.760889 2.166149 5.210724 6.142346 3.757018 2.770824 6.637466 6.767448 6.803398 4.782892 6.280285 2.857726 2.321269 4.173733 4.415575 3.149209 5.380856 6.248627 0.000000 6.806637 2.803156 6.294210 5.501772 6.759654 6.329235 7.392720 6.040260 6.636894 3.959177 6.041017 4.700116 5.899981 8.060049 3.459903 3.453222 2.175602 2.197504 1.093866 2.599121 7.308833 6.131427 7.348370 8.264683 7.925099 6.835719 6.443967 7.431721 5.833165 7.135923 5.762139 5.964628 4.850580 4.845927 5.903653 4.912884 8.003188 8.814859 8.569703 4.330068 2.486714 6.875842 0.000000 8.479656 2.133762 7.727260 6.550370 8.287142 7.014702 8.571755 7.752438 7.463810 5.150173 6.844076 6.630285 7.629820 9.736814 5.204406 4.086892 4.224976 2.774837 2.872902 1.107974 8.618810 6.443424 7.994419 9.362560 9.141612 8.693374 7.999423 8.012112 6.698490 7.931865 6.730649 6.375103 6.986144 6.786448 7.872923 6.553697 9.857785 10.368368 10.260825 4.480996 4.754480 8.320458 2.390618 0.000000 8.600969 2.048425 8.263882 6.999390 8.614722 7.073990 8.591822 8.598963 7.317369 5.739146 7.460619 7.637551 7.966881 10.132010 6.131250 4.430596 5.363819 3.331803 3.962543 1.100152 9.119819 6.364206 8.062596 9.393971 9.041275 9.546740 8.939508 7.638582 6.502735 8.488565 7.600701 6.887900 7.947898 8.002089 8.414312 6.862379 10.428288 10.745638 10.535545 4.451972 6.055037 8.240539 3.692892 1.804655 0.000000 7.502877 2.133876 7.606890 6.594600 7.818531 6.910072 8.029027 7.765487 6.977485 5.157775 7.279025 6.621383 6.920424 9.253696 5.210809 4.094158 4.229219 2.778560 2.876932 1.107912 8.589144 6.452453 7.983893 8.949462 8.400767 8.600926 8.248147 7.481644 6.036428 8.350045 7.302641 6.959599 6.730846 6.992483 7.216209 5.831351 9.429734 10.002000 9.599062 4.490525 4.754850 7.269963 2.391548 1.808675 1.804651 0.000000 0.5417023 0.2327847 0.2286121 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= 245 245 245 245 245 MxSgAt= 46 MxSgA2= 46. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F 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= 14878 NPrTT= 74418 LenC2= 13710 LenP2D= 44396. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 4.11D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 244 244 244 244 244 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -850.370816571925 -850.487716537830 -0.116899965905 -850.760717780666 -0.273001242836 -850.768833367794 -0.008115587128 -850.788735438736 -0.019902070941 -850.789801054804 -0.001065616068 -850.789832012977 -0.000030958173 -850.789841591431 -0.000009578454 -850.790056799784 -0.000215208353 -850.790057573600 -0.000000773817 -850.790057825067 -0.000000251466 -850.790058540377 -0.000000715311 -850.790058563283 -0.000000022906 -850.790058564045 -0.000000000761 -850.790058564186 -0.000000000142 -850.790058564206 -0.000000000020 -850.790058564179 0.000000000027 -850.790058564 17 8.472001281233e+02 -5.412255687289e+03 1.998334658984e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428571. IVT= 212178 IEndB= 212178 NGot= 939524096 MDV= 431192538 LenX= 431192538 LenY= 431128593 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.87252505e-01 -1.46445698e-01 4.49504835e-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 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 1 1 1 1 1 1 0.009487632 0.004411830 -0.022713034 -0.005248144 -0.010214264 0.000134825 0.005115614 -0.002196079 0.006557207 0.003151095 -0.005325089 0.006800835 0.004599429 0.001450676 0.001678849 -0.005095013 -0.003231777 0.001366241 0.000168609 -0.000340675 -0.001745026 0.009448198 0.006384732 0.008711362 -0.002067600 -0.007892283 -0.004733911 0.005196123 -0.002928106 -0.000945588 -0.001854852 0.004193353 0.002239844 0.003715822 0.013125044 -0.003105414 -0.005481969 0.004272255 0.000579714 0.000661775 0.002997928 -0.005757047 -0.000897659 0.005919737 0.001040971 -0.000774091 0.004508617 -0.000492734 -0.000449477 0.002674517 -0.000119046 0.005222114 -0.011880563 0.005064865 -0.004130961 0.002693522 -0.002284775 0.000373360 -0.013049984 0.003009768 -0.004178003 0.001166135 -0.003874471 0.002683173 0.000052895 0.001443661 0.002037366 0.001383841 0.000472558 0.000475045 0.000195671 0.001571699 0.002742873 -0.002129834 0.000072077 -0.003389875 -0.000097438 0.002920851 0.000575898 -0.000858584 -0.002169394 0.000388141 -0.001005874 0.000250837 0.000094493 -0.000445014 0.000828492 0.008156544 -0.003095921 0.003731232 -0.001712086 0.004178841 0.001799636 -0.005069484 -0.004130268 0.000302404 -0.003557296 0.001103003 0.005147793 0.000585317 -0.000183165 -0.001290878 -0.000389050 -0.005462529 0.003416705 -0.001607583 0.002850751 0.004009938 0.001236063 0.004578911 0.000020418 0.004035172 -0.004661854 0.006891458 0.001013451 -0.001016942 -0.003469367 -0.003315305 -0.000842606 -0.001405164 0.001167572 0.004567793 -0.000819408 -0.000347415 -0.007343376 -0.002098419 -0.006347949 0.002244629 -0.003229707 -0.006710331 0.006650350 0.001695626 -0.007231573 0.002239785 -0.003536240 -0.002475162 0.004487412 -0.007970242 0.022713034 0.004647247 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -850.801458759873 -850.801525720168 -0.000066960295 -850.801524243183 0.000001476985 -850.801667114375 -0.000142871192 -850.801668142313 -0.000001027938 -850.801668069938 0.000000072375 -850.801668193989 -0.000000124051 -850.801668200733 -0.000000006744 -850.801668201313 -0.000000000580 -850.801668201396 -0.000000000084 -850.801668201361 0.000000000035 -850.801668201 11 8.463373377931e+02 -5.358334975538e+03 1.971927097201e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428571. IVT= 212178 IEndB= 212178 NGot= 939524096 MDV= 431192538 LenX= 431192538 LenY= 431128593 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.786234 -18.747703 -9.955890 -9.947603 -9.925202 -9.913334 -9.906810 -9.904332 -9.900546 -9.899876 -9.898879 -9.898065 -9.894177 -9.891387 -9.888698 -9.887146 -9.886984 -9.885121 -9.880062 -9.870224 -0.960989 -0.912399 -0.786160 -0.756581 -0.715099 -0.712781 -0.682909 -0.661837 -0.661230 -0.626925 -0.604354 -0.600443 -0.598633 -0.555816 -0.551078 -0.530993 -0.506648 -0.492894 -0.473856 -0.453691 -0.433521 -0.431398 -0.421349 -0.415758 -0.408321 -0.398893 -0.394339 -0.392769 -0.381977 -0.373396 -0.367019 -0.362150 -0.356394 -0.350579 -0.340090 -0.333117 -0.331283 -0.326401 -0.322255 -0.313520 -0.309437 -0.302973 -0.300927 -0.293666 -0.284169 -0.281876 -0.277548 -0.266033 -0.260075 -0.255767 -0.247570 -0.239562 -0.213182 -0.204973 -0.180735 -0.033514 -0.018804 0.036787 0.047824 0.070151 0.082102 0.092059 0.092369 0.101673 0.104693 0.108927 0.114485 0.117041 0.123027 0.126333 0.131712 0.134631 0.141652 0.148040 0.150459 0.152413 0.154952 0.157048 0.160872 0.162741 0.170682 0.173524 0.179221 0.183291 0.187652 0.193472 0.197355 0.200265 0.207041 0.207763 0.211468 0.217246 0.225444 0.227385 0.232335 0.235574 0.237617 0.245881 0.253157 0.258784 0.262730 0.271281 0.277818 0.288835 0.291887 0.297800 0.303138 0.312621 0.319041 0.324007 0.332896 0.338570 0.342946 0.346654 0.355209 0.361405 0.366371 0.377317 0.380303 0.385271 0.399694 0.401725 0.406381 0.407228 0.411029 0.421544 0.428803 0.430913 0.436232 0.441051 0.454477 0.463361 0.471308 0.474864 0.483677 0.490045 0.499410 0.504106 0.522179 0.530284 0.546867 0.557314 0.564672 0.578733 0.592059 0.594449 0.603024 0.620811 0.623721 0.638833 0.656916 0.659183 0.680554 0.693782 0.714937 0.745758 0.757778 0.785965 0.794274 0.799003 0.815455 0.830185 0.848286 0.865666 0.876372 0.891018 0.902932 0.921453 0.930298 0.941804 0.957189 0.970699 0.980457 0.988441 1.014106 1.017769 1.033222 1.042180 1.046495 1.061873 1.067171 1.081353 1.085328 1.095685 1.110979 1.119042 1.120397 1.135318 1.143652 1.170737 1.176485 1.185394 1.200800 1.203513 1.220210 1.234349 1.257448 1.262997 1.278713 1.284786 1.321600 1.331598 1.361592 1.376978 1.405975 1.455660 1.468162 1.484833 1.530732 1.561448 1.727359 1.802196 22.342767 22.493626 22.516369 22.566013 22.592033 22.607991 22.622273 22.640851 22.649250 22.681181 22.688718 22.698883 22.728112 22.736994 22.738986 22.750117 22.770176 22.823094 41.525800 41.568089 29.116558 29.118683 15.956122 15.958362 15.958202 15.958976 15.953815 15.959539 15.954068 15.954177 15.958146 15.954164 15.956769 15.952532 15.956897 15.957075 15.957018 15.956868 15.955673 15.955824 2.536810 2.536627 1.391402 1.425803 1.433581 1.410081 1.519468 1.582735 1.517173 1.577490 1.459124 1.435179 1.454457 1.459226 1.405088 1.460114 1.316745 1.512909 1.490282 1.265958 1.297318 1.244157 1.240028 1.013868 1.151007 1.121282 1.129843 1.190238 1.198653 1.211642 1.271941 1.178662 1.223400 1.147237 1.120117 1.193504 1.228026 1.254091 1.276725 1.167397 1.307276 1.216527 1.363713 1.318683 1.411791 1.313635 1.889951 1.731495 1.548611 1.525247 1.505464 1.465661 1.335092 2.081991 1.654674 1.377577 1.604149 1.345946 1.883704 1.155214 1.174331 1.363614 1.211230 1.246951 1.211184 1.300839 1.216337 1.433867 1.295020 1.222299 1.234203 1.256646 1.226496 1.204453 1.370978 1.299751 1.238209 1.122142 1.370852 1.367061 1.183720 1.239941 1.282045 1.140669 1.296208 1.533049 1.450411 1.282262 1.396001 1.514099 1.372312 1.359173 1.262638 1.318238 1.350103 1.374251 1.313723 1.478471 1.556612 1.417544 1.571634 1.331400 1.692351 1.686205 1.794944 1.294988 1.277333 1.959091 1.652976 1.687500 1.683715 1.745381 1.595155 1.681724 1.891196 1.764495 1.799224 1.685538 2.097227 1.639344 1.864343 2.130627 1.985265 2.053891 2.134480 2.307209 1.950158 2.052680 2.068908 1.991145 1.979348 2.378964 2.246149 1.714641 2.109775 2.065611 1.998152 2.162014 1.980856 2.091262 2.024228 2.043172 2.024102 2.128232 1.936454 2.271592 2.309084 2.135942 2.500097 2.610040 2.150757 2.179857 2.314173 2.168591 2.279923 2.296148 2.137289 2.567040 2.256920 2.335639 2.535181 2.646989 2.416356 2.895704 2.539874 2.883542 3.072223 2.484351 2.940532 3.004266 2.909811 2.882163 2.996195 2.945610 2.929354 2.898230 2.881424 2.942619 2.522927 2.625624 2.913910 2.728375 2.849415 2.747642 2.810610 2.891473 2.687781 2.690715 2.775350 2.872138 2.669990 2.914616 2.738886 2.677197 2.834002 2.929244 2.776549 2.888532 2.788779 2.798550 2.826175 2.938282 2.983877 2.985056 2.995950 3.090882 3.078627 3.274396 3.075852 3.009621 4.868805 5.388221 57.409436 57.418309 57.390562 57.408015 57.406093 57.414340 57.401083 57.406498 57.393692 57.394804 57.401684 57.372937 57.388819 57.395744 57.405709 57.401369 57.400766 57.389058 105.847526 105.841310 8.463373377931D+02 PT4615.700S Tue Mar 6 06:18:02 2018 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 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 H H H H H H -0.432026 -0.265222 -0.122619 0.223959 0.327890 -0.494894 -0.505115 -0.560066 -0.422620 0.313590 -0.799548 -0.592125 -0.417290 -0.788126 0.294538 -0.574375 -0.373576 0.300415 -0.421585 -0.538883 0.190581 0.200799 0.203833 0.214410 0.175781 0.213239 0.226147 0.195911 0.229747 0.219132 0.233975 0.228647 0.220761 0.228601 0.211594 0.233684 0.212518 0.211915 0.244127 0.260024 0.238105 0.324041 0.246017 0.220545 0.241882 0.221664 0.00000 -9.91333 -9.90681 -9.90433 -9.90055 -9.89988 -9.89888 -9.89807 -9.89418 -9.89139 -9.88870 -9.88715 -9.88698 -9.88512 -9.88006 -9.87022 -0.96099 -0.91240 -0.78616 -0.75658 -0.71510 -0.71278 -0.68291 -0.66184 -0.66123 -0.62692 -0.60435 -0.60044 -0.59863 -0.55582 -0.55108 -0.53099 -0.50665 -0.49289 -0.47386 -0.45369 -0.43352 -0.43140 -0.42135 -0.41576 -0.40832 -0.39889 -0.39434 -0.39277 -0.38198 -0.37340 -0.36702 -0.36215 -0.35639 -0.35058 -0.34009 -0.33312 -0.33128 -0.32640 -0.32226 -0.31352 -0.30944 -0.30297 -0.30093 -0.29367 -0.28417 -0.28188 -0.27755 -0.26603 -0.26007 -0.25577 -0.24757 -0.23956 -0.21318 -0.20497 -0.18074 -0.03351 -0.01880 0.03679 0.04782 0.07015 0.08210 0.09206 0.09237 0.10167 0.10469 0.10893 0.11449 0.11704 0.12303 0.12633 0.13171 0.13463 0.14165 0.14804 0.15046 0.15241 0.15495 0.15705 0.16087 0.16274 0.17068 0.17352 0.17922 0.18329 0.18765 0.19347 0.19736 0.20027 0.20704 0.20776 0.21147 0.21725 0.22544 0.22738 0.23233 0.23557 0.23762 0.24588 0.25316 0.25878 0.26273 0.27128 0.27782 0.28883 0.29189 0.29780 0.30314 0.31262 0.31904 0.32401 0.33290 0.33857 0.34295 0.34665 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|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|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13236 0.85946 0.94639 0.91163 1.27746 1.06309 1.09165 0.50095 0.28327 0.38091 1.13233 0.85936 0.94485 0.90229 0.99985 1.15817 1.27063 0.18361 0.38175 0.44015 1.17437 0.81394 0.71274 0.66819 0.86850 0.85905 0.86771 0.05712 0.00100 0.07380 1.17437 0.81384 0.71591 0.58479 0.85235 0.86611 0.85111 0.03448 -0.02739 -0.06189 1.17441 0.81392 0.72280 0.51791 0.85583 0.85561 0.84622 -0.04800 -0.02989 -0.05321 1.17429 0.81411 0.72049 0.66736 0.91602 0.86540 0.87669 0.19514 0.12810 0.12181 1.17430 0.81413 0.71922 0.66513 0.87778 0.86075 0.91722 0.12293 0.09886 0.27684 1.17426 0.81412 0.71573 0.67999 0.88425 0.87020 0.91079 0.17823 0.10085 0.22149 1.17427 0.81420 0.71903 0.64674 0.88091 0.90765 0.87646 0.10404 0.16922 0.12375 1.17441 0.81368 0.74809 0.47746 0.88492 0.90741 0.78373 -0.03474 -0.18872 0.13147 1.17428 0.81416 0.72395 0.72982 0.91934 0.92681 0.85065 0.23809 0.25335 0.14580 1.17424 0.81415 0.71877 0.67199 0.86980 0.89243 0.91542 0.13784 0.18462 0.20118 1.17442 0.81405 0.73792 0.66871 0.91059 0.92698 0.74231 0.17901 0.21968 0.07040 1.17425 0.81421 0.72298 0.72241 0.86944 0.90989 0.92714 0.16401 0.22659 0.24334 1.17435 0.81385 0.74689 0.44241 0.89176 0.89933 0.80329 -0.06044 -0.15958 0.16213 1.17428 0.81393 0.74297 0.57489 0.89063 0.94166 0.81447 0.11920 0.24098 0.25556 1.17437 0.81397 0.74738 0.57865 0.89984 0.92801 0.79006 0.02585 0.19369 0.22271 1.17446 0.81391 0.77250 0.33994 0.83222 0.86957 0.82919 -0.04217 -0.06199 0.16618 1.17430 0.81408 0.74254 0.55634 0.92035 0.89605 0.82464 0.15078 0.06180 0.26444 1.17435 0.81432 0.74806 0.68504 0.75770 0.95419 0.92290 0.09812 0.21159 0.16956 0.51560 0.30399 0.51810 0.27918 0.51345 0.29167 0.51374 0.28726 0.51500 0.27029 0.51576 0.26932 0.51757 0.25953 0.51436 0.29123 0.51540 0.26409 0.51171 0.27600 0.51360 0.25395 0.51097 0.26602 0.51472 0.26078 0.51298 0.26013 0.52047 0.26816 0.51755 0.24483 0.51346 0.27898 0.51171 0.28376 0.50780 0.24836 0.51461 0.22889 0.51698 0.25164 0.49141 0.17200 0.51588 0.24390 0.51184 0.26948 0.51328 0.24411 0.51189 0.26915 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 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 H H H H H H -0.447171 -0.272996 -0.096410 0.196320 0.344397 -0.479428 -0.527154 -0.549921 -0.416276 0.302301 -0.776223 -0.580449 -0.444078 -0.774274 0.286013 -0.568581 -0.374542 0.306184 -0.405322 -0.535837 0.180410 0.202725 0.194877 0.198999 0.214709 0.214916 0.222901 0.194411 0.220510 0.212286 0.232449 0.223011 0.224505 0.226891 0.211367 0.237624 0.207558 0.204525 0.243840 0.256497 0.231376 0.336591 0.240215 0.218679 0.242610 0.218965 0.00000 -6.63182570e-01 -6.12182034e-03 4.32708722e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6856 -0.0156 1.0998 2.0128 -112.6330 -117.4065 -127.9420 -5.7011 12.2080 3.3977 6.6941 1.9207 -8.6148 -5.7011 12.2080 3.3977 -138.2845 3.6823 26.4179 -0.6975 -4.4765 -11.8665 -27.6947 -21.9469 -3.0714 10.8516 -4180.0190 -1458.3171 -1433.7040 -31.6176 209.0984 -37.8564 -20.5818 51.4529 53.7624 -1032.4403 -1043.5338 -460.7349 17.0869 -14.7998 -43.5189 0 -850.8016682 6.137E-9 3.266E-5 4.9769297,1.4279826,-6.4049123,-4.2386289,9.0763648,2.5261396 C01 [X(C18H26O2)] -0.6631826 -0.0061218 0.4327087 @ -0.000039991 0.000107215 0.000113112 0.000063138 0.000006016 0.000015875 -0.000058539 -0.000011172 -0.000031867 -0.000007654 0.000001273 0.000076016 0.000020004 -0.000003164 0.000026166 0.000012214 -0.000020208 -0.000075364 -0.000031071 0.000029955 -0.000004806 -0.000070390 -0.000038281 -0.000012379 -0.000046124 0.000044123 0.000009055 0.000006647 0.000012218 -0.000084369 0.000037409 0.000024235 -0.000026063 0.000033228 -0.000027977 0.000041515 0.000025977 -0.000118335 -0.000133091 0.000029314 -0.000004461 -0.000026754 0.000007810 0.000014604 0.000002755 0.000032163 0.000025174 0.000008109 -0.000018754 -0.000039157 0.000011783 -0.000094028 -0.000030075 -0.000027747 0.000034972 -0.000000619 0.000000022 -0.000001070 0.000059237 -0.000027982 -0.000000704 -0.000019000 0.000015429 -0.000011491 0.000004689 -0.000007711 0.000015624 -0.000007509 0.000001509 0.000009383 0.000011000 0.000000897 0.000030872 0.000005067 0.000022141 -0.000010619 0.000025450 0.000021052 -0.000031456 -0.000030635 0.000043511 0.000028004 -0.000016877 -0.000001796 0.000015065 0.000008289 -0.000001782 -0.000014775 -0.000002939 0.000001135 0.000009636 0.000012134 0.000007835 -0.000000404 -0.000016472 -0.000016117 -0.000010613 0.000000249 0.000007897 -0.000002735 0.000004510 0.000007186 0.000031013 -0.000007875 -0.000023294 -0.000040564 0.000004425 0.000008817 -0.000012811 -0.000005385 0.000017496 0.000008567 0.000013830 0.000008371 0.000001411 0.000007118 0.000031927 0.000012659 -0.000011368 -0.000003571 -0.000008861 -0.000005232 0.000002201 -0.000010946 0.000015035 0.000013863 -0.000011734 -0.000003491 -0.000002616 0.000017255 -0.000006267 -0.000008686 0.000038030 -0.000011407 -0.000001000 0.000014938 0.000002063 0.000001319 248.19139999999987 AuxInfo=1/0/N:14,11,20,9,17,12,19,8,7,6,16,13,15,18,10,3,5,4,1,2/CRV:5.3,7.3,11.3,13.3,14.3,15.3/rA:46OOCCCCCCCC3CCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s3;s6s7;s4;s4;s8;s1s5;s5;s10s12;s10;s15;s2s16;s17s18;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s17;s1;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000263904 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C18H26O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 248.19139999999987 0 1 AuxInfo=1/0/N:14,11,20,9,17,12,19,8,7,6,16,13,15,18,10,3,5,4,1,2/CRV:5.3,7.3,11.3,13.3,14.3,15.3/rA:46OOCCCCCCCC3CCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s3;s6s7;s4;s4;s8;s1s5;s5;s10s12;s10;s15;s2s16;s17s18;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s17;s1;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21260.inp" -scrdir="/scratch/" chk=000263904-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 000263904 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 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 1 1 1 1 1 1 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 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 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 (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| 0.000387 0.000105 0.082014 0.025514 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.288859e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1689.2688541529 252 584 252 75 75 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:14,11,20,9,17,12,19,8,7,6,16,13,15,18,10,3,5,4,1,2/CRV:5.3,7.3,11.3,13.3,14.3,15.3/rA:46OOCCCCCCCC3CCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s3;s6s7;s4;s4;s8;s1s5;s5;s10s12;s10;s15;s2s16;s17s18;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s17;s1;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.924778 0.000000 3.943612 6.223771 0.000000 4.669293 4.954452 1.579485 0.000000 2.532923 6.647177 1.585570 2.689364 0.000000 4.792245 5.118913 2.559096 1.556968 3.028938 0.000000 2.948806 6.686010 2.559178 3.029074 1.558985 2.509071 0.000000 4.572932 6.612156 1.554970 2.562808 2.654898 3.932433 3.987462 0.000000 3.698251 5.459614 2.989899 2.593611 2.589071 1.540335 1.540986 4.448942 0.000000 4.664032 3.705641 2.586826 1.546611 3.392104 2.600118 3.914723 2.977549 3.268690 0.000000 6.180333 5.491027 2.563228 1.566260 4.007064 2.501699 4.349255 3.040551 3.909739 2.488355 0.000000 4.636236 5.770477 2.622748 3.038606 3.427945 4.497655 4.756288 1.551192 4.933483 2.595480 3.620065 0.000000 1.477669 6.130123 2.627299 3.377009 1.561162 3.848816 2.551761 3.164075 3.170308 3.364259 4.835418 3.224422 0.000000 3.011542 8.170566 2.563931 4.003045 1.553173 4.361757 2.508783 3.164621 3.910450 4.812397 5.060072 4.190708 2.516440 0.000000 4.721482 4.244674 2.955202 2.579704 3.725951 3.894264 4.689007 2.603184 4.389738 1.429166 3.292587 1.526915 3.357470 4.913957 0.000000 5.335409 2.382367 3.869257 2.577972 4.462282 2.984162 4.623641 4.391523 3.559719 1.414034 3.309189 3.869544 4.267979 5.975443 2.444534 0.000000 5.432552 3.752184 4.352398 3.868296 4.953370 5.030567 5.862291 3.898139 5.424511 2.448463 4.474477 2.524822 4.256909 6.132533 1.413745 2.789235 0.000000 5.980085 1.408462 5.027231 3.886075 5.536406 4.386799 5.822285 5.267383 4.797983 2.469246 4.503709 4.365181 5.013861 7.014685 2.840490 1.413734 2.423959 0.000000 6.037360 2.500988 5.237768 4.408526 5.758357 5.261185 6.375582 5.080857 5.625586 2.865520 4.999201 3.848428 5.023558 7.096926 2.477800 2.450504 1.411246 1.414464 0.000000 7.871500 1.463180 7.467929 6.286329 7.855071 6.556947 7.995074 7.679790 6.828938 4.919386 6.782208 6.635938 7.154535 9.341431 5.152483 3.720418 4.298109 2.452656 2.889013 0.000000 4.666392 7.072238 1.113465 2.150753 2.137073 2.773372 2.752299 2.147918 3.344579 3.487317 2.634157 3.520201 3.513585 2.626282 3.961233 4.691280 5.373803 5.940377 6.239817 8.373974 0.000000 5.588509 4.505558 3.530760 2.202488 4.066990 1.105601 3.484450 4.754362 2.196589 2.809055 2.767979 5.107145 4.686012 5.451360 4.227599 2.678284 5.163321 4.024538 5.116211 5.968404 3.778187 0.000000 5.405489 6.130361 2.813256 2.163570 3.363261 1.110536 2.715324 4.221448 2.160878 3.515246 2.606167 5.089737 4.508530 4.408498 4.719127 4.006607 5.949029 5.419707 6.270192 7.579376 2.565961 1.766517 0.000000 3.909979 7.461524 2.821354 3.363930 2.179867 2.720717 1.109750 4.279304 2.161968 4.556899 4.383160 5.320943 3.498935 2.651775 5.384287 5.316771 6.655872 6.612335 7.213290 8.826921 2.552872 3.715120 2.453199 0.000000 2.530045 7.237508 3.525832 4.068873 2.191032 3.490154 1.107656 4.824943 2.204444 4.765914 5.442977 5.488792 2.735581 2.752098 5.442883 5.366374 6.501684 6.448504 6.970558 8.478942 3.749274 4.358874 3.718769 1.767711 0.000000 4.516161 7.580879 2.197651 3.530939 2.797894 4.747364 4.264270 1.105204 5.044085 3.987010 4.048575 2.180395 3.284718 2.743498 3.490619 5.392896 4.671151 6.222593 5.933166 8.605510 2.550936 5.666996 4.937134 4.493560 4.945873 0.000000 5.644339 6.962859 2.161773 2.829997 3.543619 4.233574 4.703682 1.105443 5.051792 3.393515 2.691090 2.174620 4.232309 3.962753 3.105218 4.753438 4.350177 5.649688 5.495378 8.038643 2.336685 4.957179 4.347267 4.804185 5.638346 1.759816 0.000000 4.393302 5.921747 4.008477 3.543074 3.542002 2.181481 2.184112 5.509698 1.107320 4.235520 4.677071 6.036287 4.132390 4.688942 5.435164 4.287613 6.404965 5.486075 6.458345 7.294488 4.188369 2.501843 2.501964 2.501887 2.518561 6.078319 6.054629 0.000000 3.314260 4.707016 3.369957 2.870059 2.870076 2.184301 2.199870 4.621097 1.108546 2.981719 4.314389 4.756236 2.865073 4.308618 4.007979 3.045185 4.824746 4.084118 4.888363 5.995477 4.008851 2.558326 3.086722 3.097625 2.583686 5.247210 5.341345 1.776916 0.000000 6.542633 6.524171 2.744624 2.213219 4.153050 2.785782 4.382373 3.334280 4.163847 3.468315 1.107445 4.284779 5.265403 4.956770 4.233849 4.322813 5.493855 5.576086 6.086995 7.848530 2.341900 3.199104 2.425011 4.137223 5.487306 4.162092 2.838558 4.818447 4.802884 0.000000 6.551181 5.679797 2.905212 2.232268 4.451724 3.490440 5.098465 2.779686 4.789640 2.682764 1.103035 3.153678 5.115704 5.391194 3.012655 3.622561 4.097211 4.577725 4.787198 6.828852 3.089472 3.754724 3.671443 5.200145 6.167210 3.793475 2.190150 5.649577 5.060175 1.794301 0.000000 6.845459 5.019572 3.525143 2.201970 4.835041 2.674367 4.941210 4.076461 4.179089 2.781484 1.105743 4.431804 5.560417 6.008824 3.780347 3.118104 4.745258 4.259463 4.971971 6.323387 3.625787 2.476636 2.834687 4.994991 6.009330 5.117957 3.742118 4.783565 4.519265 1.792947 1.778525 0.000000 4.096950 6.168103 3.151265 3.797882 3.464193 5.107399 4.888030 2.191383 5.234072 3.271714 4.619174 1.108039 2.859161 4.054387 2.143886 4.438020 2.788156 4.784001 4.118737 6.923690 4.096289 5.777616 5.751729 5.568296 5.426240 2.360243 3.034205 6.334568 4.933148 5.242528 4.242415 5.430800 0.000000 5.686971 6.234656 3.508136 3.832456 4.465470 5.364195 5.806471 2.178319 5.958173 3.348668 4.031342 1.108590 4.305869 5.079940 2.161897 4.520250 2.769161 4.841730 4.132624 6.967944 4.245467 5.891959 5.889532 6.292677 6.569457 2.661647 2.334933 7.051056 5.800974 4.678635 3.284208 4.797291 1.759747 0.000000 2.038969 6.611716 2.952334 3.907348 2.194123 4.684316 3.501057 2.925720 4.205200 3.760710 5.201535 2.796213 1.102021 2.672466 3.321321 4.801011 4.119405 5.387023 5.107427 7.513321 3.844646 5.527534 5.300747 4.321464 3.693733 2.806015 4.029980 5.202961 3.909115 5.643037 5.260346 6.021262 2.131475 3.765157 0.000000 2.128857 5.042004 2.827018 3.039470 2.220653 3.523282 2.913025 3.370589 2.958753 2.614359 4.532647 3.069895 1.105525 3.495795 2.707471 3.308505 3.452055 3.954243 4.030916 6.053029 3.849875 4.156475 4.394985 3.937385 3.224399 3.792145 4.363680 3.942343 2.351464 5.160234 4.814465 5.093185 2.847077 4.146810 1.792128 0.000000 3.424887 8.476488 2.842641 4.388859 2.220839 5.064205 3.499656 2.853033 4.779459 5.029087 5.314639 3.805445 2.797358 1.105162 4.821703 6.302131 5.975171 7.222818 7.094455 9.559105 2.999363 6.131004 5.164345 3.691800 3.775486 2.101465 3.652084 5.653482 5.058747 5.261835 5.422563 6.339972 3.546619 4.552702 2.494169 3.779158 0.000000 4.004211 8.744205 2.807545 4.204760 2.206858 4.422092 2.743984 3.524008 4.150905 5.292154 5.021694 4.809785 3.498032 1.106735 5.542727 6.459468 6.855001 7.618426 7.805157 9.992664 2.402528 5.525857 4.187925 2.413768 3.104638 3.129805 4.066258 4.799488 4.787896 4.678048 5.427083 5.974197 4.861698 5.615402 3.724861 4.377990 1.789603 0.000000 2.619632 8.645544 3.528851 4.842681 2.188197 4.995415 2.743181 4.170660 4.223317 5.538280 6.027442 5.014271 2.716778 1.104773 5.649913 6.581035 6.761695 7.559404 7.653348 9.778333 3.649679 6.054345 5.087119 2.979006 2.521587 3.710952 5.034061 4.859613 4.529472 5.952525 6.413014 6.917205 4.699037 5.943349 2.932707 3.775749 1.779160 1.795236 0.000000 5.713681 2.524428 4.250365 2.811488 4.772746 2.645426 4.578280 5.053567 3.261722 2.192986 3.453854 4.780294 4.777364 6.308177 3.450599 1.093362 3.881650 2.142633 3.418366 3.984498 4.905346 1.990730 3.618054 5.171965 5.311100 6.055565 5.357852 3.747633 2.867477 4.338304 4.025711 3.026169 5.374201 5.471019 5.479376 3.876107 6.792405 6.676510 6.871551 0.000000 5.841108 4.654974 4.974329 4.742450 5.529202 6.000716 6.609884 4.222507 6.344012 3.439105 5.278462 2.690981 4.722000 6.523668 2.166359 3.887104 1.097886 3.417124 2.165000 4.958582 5.984792 6.211859 6.873691 7.404222 7.195320 4.815924 4.662041 7.359187 5.746151 6.242947 4.744214 5.642279 2.705636 2.627887 4.334688 4.064861 6.190836 7.298390 7.131363 4.979476 0.000000 0.989450 6.625785 4.247436 4.710016 2.852547 4.534518 2.747703 5.117943 3.238591 4.716375 6.264110 5.193609 2.024881 3.559444 5.024211 5.167154 5.705154 5.841146 6.102070 7.611621 4.932261 5.226181 5.182574 3.760889 2.166149 5.210724 6.142346 3.757018 2.770824 6.637466 6.767447 6.803397 4.782892 6.280285 2.857726 2.321269 4.173734 4.415575 3.149210 5.380855 6.248627 0.000000 6.806637 2.803157 6.294210 5.501773 6.759655 6.329235 7.392721 6.040260 6.636895 3.959177 6.041018 4.700117 5.899981 8.060050 3.459904 3.453223 2.175603 2.197505 1.093867 2.599122 7.308833 6.131427 7.348371 8.264684 7.925100 6.835719 6.443968 7.431722 5.833165 7.135923 5.762140 5.964628 4.850581 4.845927 5.903652 4.912884 8.003188 8.814859 8.569703 4.330069 2.486714 6.875842 0.000000 8.479656 2.133762 7.727259 6.550369 8.287142 7.014702 8.571755 7.752438 7.463810 5.150173 6.844076 6.630285 7.629819 9.736813 5.204406 4.086892 4.224976 2.774837 2.872902 1.107974 8.618809 6.443423 7.994419 9.362561 9.141612 8.693374 7.999423 8.012112 6.698489 7.931864 6.730649 6.375103 6.986145 6.786448 7.872923 6.553696 9.857785 10.368368 10.260825 4.480996 4.754479 8.320457 2.390618 0.000000 8.600969 2.048425 8.263881 6.999389 8.614721 7.073990 8.591822 8.598963 7.317369 5.739145 7.460619 7.637551 7.966881 10.132010 6.131250 4.430596 5.363818 3.331802 3.962542 1.100152 9.119819 6.364205 8.062596 9.393971 9.041275 9.546740 8.939508 7.638582 6.502734 8.488564 7.600701 6.887899 7.947898 8.002089 8.414311 6.862379 10.428288 10.745637 10.535544 4.451972 6.055036 8.240538 3.692892 1.804655 0.000000 7.502878 2.133877 7.606890 6.594600 7.818531 6.910072 8.029027 7.765487 6.977486 5.157775 7.279026 6.621384 6.920425 9.253696 5.210809 4.094158 4.229219 2.778560 2.876932 1.107912 8.589144 6.452452 7.983894 8.949462 8.400768 8.600926 8.248147 7.481645 6.036428 8.350045 7.302642 6.959599 6.730847 6.992483 7.216209 5.831351 9.429734 10.002000 9.599062 4.490525 4.754850 7.269963 2.391549 1.808675 1.804650 0.000000 C18H26O2 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 0 248.19139999999987 AuxInfo=1/0/N:14,11,20,9,17,12,19,8,7,6,16,13,15,18,10,3,5,4,1,2/CRV:5.3,7.3,11.3,13.3,14.3,15.3/rA:46OOCCCCCCCC3CCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s3;s6s7;s4;s4;s8;s1s5;s5;s10s12;s10;s15;s2s16;s17s18;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s17;s1;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5417022 0.2327847 0.2286121 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= 14878 NPrTT= 74418 LenC2= 13710 LenP2D= 44396. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 4.11D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 243 244 244 244 245 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -850.402853972968 -850.515218805732 -0.112364832765 -850.776062499955 -0.260843694222 -850.782489342372 -0.006426842417 -850.800225991432 -0.017736649060 -850.801379874847 -0.001153883415 -850.801419598210 -0.000039723363 -850.801428410292 -0.000008812083 -850.801705939944 -0.000277529652 -850.801706180628 -0.000000240684 -850.801706816286 -0.000000635658 -850.801707187516 -0.000000371230 -850.801707207795 -0.000000020279 -850.801707208834 -0.000000001039 -850.801707208962 -0.000000000128 -850.801707208932 0.000000000030 -850.801707208983 -0.000000000051 -850.801707209 17 8.463371809529e+02 -5.358334872311e+03 1.971927129997e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428995. IVT= 212602 IEndB= 212602 NGot= 939524096 MDV= 431192114 LenX= 431192114 LenY= 431128169 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= 31878 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523380 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516229725. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.33D-14 1.00D-09 XBig12= 3.07D+02 7.51D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.33D-14 1.00D-09 XBig12= 6.26D+01 1.62D+00. 138 vectors produced by pass 2 Test12= 1.33D-14 1.00D-09 XBig12= 2.27D-01 3.65D-02. 138 vectors produced by pass 3 Test12= 1.33D-14 1.00D-09 XBig12= 4.46D-05 5.89D-04. 65 vectors produced by pass 4 Test12= 1.33D-14 1.00D-09 XBig12= 5.51D-09 6.23D-06. 4 vectors produced by pass 5 Test12= 1.33D-14 1.00D-09 XBig12= 3.91D-13 4.46D-08. 2 vectors produced by pass 6 Test12= 1.33D-14 1.00D-09 XBig12= 4.86D-16 1.20D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 623 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 235.344 10.265 185.650 13.446 -9.704 161.923 372.977 31.104 348.145 33.574 -36.825 281.583 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5399.900S Tue Mar 6 06:40:44 2018 -18.78623 -18.74770 -9.95589 -9.94760 -9.92519 -9.91335 -9.90681 -9.90432 -9.90055 -9.89989 -9.89887 -9.89807 -9.89417 -9.89139 -9.88869 -9.88716 -9.88700 -9.88512 -9.88007 -9.87022 -0.96099 -0.91240 -0.78617 -0.75659 -0.71510 -0.71278 -0.68291 -0.66184 -0.66123 -0.62693 -0.60435 -0.60044 -0.59863 -0.55582 -0.55108 -0.53099 -0.50665 -0.49289 -0.47386 -0.45369 -0.43352 -0.43140 -0.42135 -0.41575 -0.40832 -0.39889 -0.39434 -0.39277 -0.38198 -0.37340 -0.36702 -0.36215 -0.35640 -0.35058 -0.34009 -0.33312 -0.33128 -0.32640 -0.32226 -0.31352 -0.30943 -0.30297 -0.30092 -0.29367 -0.28416 -0.28188 -0.27755 -0.26603 -0.26007 -0.25576 -0.24756 -0.23956 -0.21318 -0.20497 -0.18074 -0.03352 -0.01880 0.03679 0.04783 0.07015 0.08210 0.09206 0.09237 0.10168 0.10469 0.10893 0.11449 0.11704 0.12303 0.12633 0.13172 0.13464 0.14165 0.14805 0.15047 0.15241 0.15496 0.15705 0.16087 0.16274 0.17068 0.17352 0.17922 0.18329 0.18765 0.19348 0.19737 0.20027 0.20704 0.20776 0.21147 0.21725 0.22546 0.22739 0.23234 0.23557 0.23763 0.24589 0.25317 0.25878 0.26273 0.27128 0.27782 0.28884 0.29190 0.29780 0.30316 0.31262 0.31904 0.32402 0.33289 0.33858 0.34294 0.34668 0.35519 0.36139 0.36637 0.37735 0.38031 0.38527 0.39971 0.40173 0.40641 0.40723 0.41102 0.42151 0.42880 0.43092 0.43623 0.44105 0.45450 0.46336 0.47132 0.47486 0.48368 0.49002 0.49943 0.50410 0.52219 0.53030 0.54688 0.55732 0.56469 0.57872 0.59206 0.59446 0.60302 0.62079 0.62373 0.63883 0.65692 0.65916 0.68056 0.69379 0.71492 0.74578 0.75779 0.78596 0.79423 0.79902 0.81545 0.83019 0.84826 0.86568 0.87639 0.89100 0.90293 0.92146 0.93030 0.94179 0.95718 0.97072 0.98045 0.98844 1.01410 1.01779 1.03322 1.04217 1.04649 1.06185 1.06718 1.08137 1.08533 1.09570 1.11099 1.11907 1.12040 1.13532 1.14365 1.17075 1.17649 1.18541 1.20080 1.20351 1.22020 1.23440 1.25745 1.26300 1.27872 1.28479 1.32161 1.33162 1.36160 1.37699 1.40598 1.45570 1.46817 1.48485 1.53073 1.56148 1.72736 1.80220 22.34276 22.49363 22.51638 22.56601 22.59203 22.60799 22.62227 22.64085 22.64925 22.68118 22.68871 22.69888 22.72811 22.73700 22.73898 22.75012 22.77017 22.82309 41.52580 41.56809 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 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 H H H H H H -0.447171 -0.273054 -0.095445 0.195457 0.344823 -0.479340 -0.527887 -0.550299 -0.416030 0.302730 -0.776232 -0.580203 -0.444101 -0.774389 0.285841 -0.568760 -0.374567 0.306337 -0.405381 -0.535754 0.180209 0.202740 0.194881 0.199120 0.214768 0.214944 0.222924 0.194408 0.220477 0.212302 0.232467 0.223043 0.224464 0.226851 0.211362 0.237597 0.207573 0.204526 0.243854 0.256528 0.231375 0.336591 0.240232 0.218660 0.242603 0.218923 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 O O C C C C C C C C C C C C C C C C C C -0.110580 -0.273054 0.084764 0.195457 0.344823 -0.081719 -0.113999 -0.112431 -0.001145 0.302730 -0.108419 -0.128887 0.004858 -0.118436 0.285841 -0.312232 -0.143192 0.306337 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