Gaussian 09 GINC-KIMIK2072 CBGUSER 000254075 EM64L-G09RevD.01 14-Feb-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 352.25439999999975 0 1 AuxInfo=1/0/N:22,28,11,12,27,16,14,8,18,19,23,24,20,15,17,26,13,25,21,9,7,10,6,5,4,3,2,1/E:(3,4)(9,10)(11,12)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.1/rA:56OOOO1CC3C3CC3C3CCC3CC3CC3C3C3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s7;s7;s1s9;s5;s5;s6;s8;s9;s14;s10;s13;s13;s15;s2s17s20;s16;s18;s19;s3s23s24;s2s4;s3;s26;s8;s8;s11;s11;s11;s12;s12;s12;s14;s14;s15;s16;s16;s17;s18;s19;s20;s22;s22;s22;s23;s24;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11164.inp" -scrdir="/scratch/" chk=000254075.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000254075 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 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 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 8 8 9 9 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 22 22 22 23 23 24 24 26 27 27 27 28 28 28 5 10 21 26 25 27 26 6 11 12 7 13 8 9 14 29 30 10 15 17 31 32 33 34 35 36 18 19 16 37 38 20 39 22 40 41 21 42 23 43 24 44 21 45 46 47 48 25 49 25 50 28 51 52 53 54 55 56 1.493 1.3541 1.3955 1.3964 1.379 1.4472 1.2004 1.5128 1.5277 1.5253 1.3519 1.4774 1.5063 1.4651 1.5367 1.1091 1.111 1.4185 1.404 1.4054 1.0978 1.0965 1.0953 1.0979 1.0961 1.0972 1.4001 1.4102 1.5343 1.1078 1.1077 1.3937 1.0934 1.5269 1.1075 1.108 1.3958 1.0862 1.3995 1.0901 1.3884 1.0904 1.4007 1.0911 1.0957 1.0961 1.0961 1.3987 1.084 1.4116 1.0875 1.488 1.0936 1.0936 1.098 1.1022 1.1021 1.1036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 5 21 25 1 1 1 6 6 11 5 5 7 6 6 8 7 7 7 14 14 29 7 7 10 1 1 9 5 5 5 31 31 32 5 5 5 34 34 35 6 6 18 8 8 8 16 16 37 9 9 20 14 14 14 22 22 40 10 10 21 13 13 23 13 13 24 15 15 21 2 2 17 16 16 16 46 46 47 18 18 25 19 19 25 3 3 23 2 2 4 3 3 3 51 51 52 26 26 26 54 54 55 1 2 3 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 10 26 27 6 11 12 11 12 12 7 13 13 8 9 9 14 29 30 29 30 30 10 15 15 9 17 17 31 32 33 32 33 33 34 35 36 35 36 36 18 19 19 16 37 38 37 38 38 20 39 39 22 40 41 40 41 41 21 42 42 23 43 43 24 44 44 21 45 45 17 20 20 46 47 48 47 48 48 25 49 49 25 50 50 23 24 24 4 28 28 51 52 53 52 53 53 54 55 56 55 56 56 120.4038 125.0014 117.8346 113.0152 103.7174 100.8392 111.7443 113.4319 113.2222 122.8123 114.6298 122.5453 121.9957 119.6985 118.2961 110.8666 110.2369 110.6516 110.4059 109.5594 104.9664 118.2557 124.0123 117.7122 123.1163 114.7063 122.1641 110.8189 111.3817 111.4258 107.0066 107.9684 108.056 110.9365 111.4764 111.1713 108.1998 106.8882 107.9859 120.3787 119.9104 119.7104 111.4259 109.4879 110.0615 109.9691 110.101 105.6327 121.7471 119.4463 118.8065 111.5563 110.003 109.8696 109.6875 109.694 105.8719 117.1585 120.9359 121.9055 120.798 119.7429 119.4587 120.5317 119.443 120.0253 118.3551 120.617 121.0277 112.1007 125.0523 122.8468 111.1855 111.6474 111.6144 107.4154 107.3927 107.3535 118.4475 119.865 121.6874 118.7008 121.847 119.452 125.6751 112.515 121.8098 123.6248 106.4774 129.8978 110.3686 110.3682 101.774 111.9621 110.9677 110.9604 110.6932 110.7086 112.6209 107.3184 107.6289 107.6538 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 5 5 26 26 21 21 27 27 25 25 25 1 1 11 11 12 12 1 1 1 6 6 6 12 12 12 1 1 1 6 6 6 11 11 11 5 5 13 13 5 5 7 7 6 6 6 9 9 9 6 6 8 8 7 7 7 29 29 29 30 30 30 7 7 15 15 7 7 10 10 1 1 9 9 6 6 19 19 6 6 18 18 8 8 8 37 37 37 38 38 38 9 9 39 39 14 14 14 40 40 40 41 41 41 10 10 42 42 13 13 43 43 13 13 44 44 15 15 45 45 18 18 49 49 19 19 50 50 2 2 2 4 4 4 1 1 1 1 1 2 2 2 2 3 3 3 3 3 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 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 26 26 26 26 26 26 5 5 5 10 10 21 21 26 26 25 25 27 27 27 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 7 7 7 7 13 13 13 13 8 8 8 8 8 8 9 9 9 9 14 14 14 14 14 14 14 14 14 10 10 10 10 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 16 16 16 16 16 16 16 16 16 20 20 20 20 22 22 22 22 22 22 22 22 22 21 21 21 21 23 23 23 23 24 24 24 24 21 21 21 21 25 25 25 25 25 25 25 25 28 28 28 28 28 28 6 11 12 9 17 17 20 4 28 23 24 51 52 53 7 13 7 13 7 13 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 8 9 8 9 18 19 18 19 14 29 30 14 29 30 10 15 10 15 16 37 38 16 37 38 16 37 38 1 17 1 17 20 39 20 39 21 42 21 42 23 43 23 43 24 44 24 44 22 40 41 22 40 41 22 40 41 21 45 21 45 46 47 48 46 47 48 46 47 48 2 20 2 20 25 49 25 49 25 50 25 50 2 17 2 17 3 24 3 24 3 23 3 23 54 55 56 54 55 56 -19.0938 102.1051 -140.5087 11.9972 -169.3089 178.8995 -0.9535 -0.2659 179.777 -0.1964 179.7757 62.2075 -62.0827 -179.9333 14.3981 -166.8642 -102.1406 76.5971 128.4011 -52.8612 46.5198 -72.4871 166.7686 168.5686 49.5617 -71.1827 -61.8635 179.1296 58.3853 -50.0779 -170.7343 68.7206 -171.1985 68.1452 -52.3999 60.0964 -60.5599 178.895 179.0217 -2.1334 0.383 179.2278 -86.6545 93.6054 92.0869 -87.6531 99.2054 -138.232 -22.5679 -79.6551 42.9076 158.5716 -6.614 175.0433 172.2733 -6.0693 177.3829 -60.7446 54.9479 54.9185 176.791 -67.5166 -60.2062 61.6663 177.3588 1.6162 -176.9821 -179.9355 1.4661 177.5054 -2.3902 -0.8456 179.2588 -179.6515 0.4611 -0.9438 179.1689 179.819 -0.4089 -0.4404 179.3317 -179.7996 0.2506 0.4586 -179.4912 -179.8155 -57.8582 58.3111 58.591 -179.4517 -63.2823 -57.4032 64.5541 -179.2766 -0.2459 179.9241 179.6503 -0.1797 179.8827 59.9374 -60.223 57.7435 -62.2018 177.6378 -58.1425 -178.0878 61.7517 179.9197 -0.2236 -0.1941 179.6626 0.1439 -179.9696 -179.6288 0.2577 -0.1799 179.9701 179.7696 -0.0804 -179.3523 0.8099 0.477 -179.3608 -179.8898 0.1405 0.2258 -179.7438 179.9046 -0.122 -0.2417 179.7316 -120.4207 120.6986 0.1175 59.6259 -59.2548 -179.8358 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 307 336 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 56 56 56 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= 25200 NPrTT= 127932 LenC2= 20310 LenP2D= 61458. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 3.21D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 307 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00090 0.00274 0.00307 0.00364 0.00390 0.00423 0.00563 0.00637 0.00738 0.01068 0.01471 0.01590 0.01695 0.01731 0.01745 0.01750 0.01834 0.01968 0.01991 0.01999 0.02015 0.02039 0.02068 0.02077 0.02083 0.02090 0.02098 0.02098 0.02101 0.02115 0.02119 0.02135 0.02150 0.02331 0.03486 0.03511 0.03984 0.04192 0.04566 0.04783 0.04823 0.05395 0.05487 0.05561 0.05607 0.05628 0.05728 0.05782 0.06579 0.07305 0.07641 0.08285 0.08362 0.08756 0.09551 0.09922 0.10602 0.12164 0.12224 0.13058 0.14353 0.14939 0.15885 0.15967 0.15985 0.15997 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16009 0.16013 0.16019 0.16027 0.16044 0.16093 0.16226 0.16435 0.16511 0.18252 0.21543 0.21865 0.21955 0.22049 0.22224 0.22756 0.23000 0.23244 0.23865 0.24052 0.24578 0.24827 0.24880 0.24970 0.25013 0.25236 0.25372 0.25750 0.27159 0.28937 0.29099 0.29507 0.29736 0.29838 0.30218 0.31035 0.31915 0.32509 0.32728 0.32815 0.32834 0.32869 0.32933 0.33290 0.33442 0.33467 0.33763 0.33910 0.33925 0.33944 0.34018 0.34111 0.34116 0.34131 0.34160 0.34257 0.34285 0.34399 0.34427 0.34483 0.34600 0.34779 0.34834 0.35050 0.35126 0.35340 0.35548 0.36521 0.38419 0.39014 0.41128 0.41345 0.41436 0.41852 0.42247 0.44566 0.44820 0.45099 0.45465 0.45664 0.45861 0.46664 0.48545 0.49457 0.50693 0.54328 0.64490 0.94600 RFO step: Lambda=-2.90486377D-08. 1 2 3 0.00192698 0.00000275 0.00000000 0.00000253 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 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 2.86047 2.64079 2.70608 2.66448 2.65242 2.76776 2.35988 2.91751 2.92535 2.90279 2.60249 2.83452 2.87593 2.79810 2.93691 2.09656 2.08685 2.69855 2.67983 2.65633 2.08750 2.08636 2.08726 2.08532 2.08354 2.08410 2.67871 2.69145 2.92002 2.09456 2.09341 2.66692 2.06877 2.91745 2.09698 2.09596 2.66571 2.06447 2.67265 2.07127 2.65714 2.07073 2.67584 2.05813 2.08920 2.09071 2.09076 2.67714 2.06788 2.67897 2.06796 2.86112 2.09304 2.09300 2.07829 2.08657 2.08596 2.07628 2.03165 2.18471 2.05101 1.92194 1.87134 1.79439 1.93878 1.98256 1.94640 2.09577 2.04683 2.13996 2.13211 2.08048 2.07017 1.98666 1.91338 1.91203 1.89345 1.89823 1.85543 2.07177 2.16711 2.04229 2.11104 2.04604 2.12478 1.91936 1.93439 1.92534 1.90048 1.89203 1.89138 1.90783 1.93287 1.93235 1.90245 1.89369 1.89399 2.12389 2.10514 2.05406 1.96281 1.90151 1.91838 1.90976 1.91126 1.85708 2.14262 2.08237 2.05818 1.96773 1.90527 1.90688 1.91184 1.91332 1.85540 2.07873 2.10078 2.10364 2.12463 2.08350 2.07477 2.11918 2.07970 2.08430 2.05881 2.11422 2.11013 1.96722 2.19735 2.11858 1.94647 1.93707 1.93656 1.88189 1.88137 1.87772 2.08401 2.08377 2.11539 2.09287 2.11950 2.07081 2.17778 2.01380 2.09161 2.18035 1.91113 2.19171 1.94335 1.94361 1.83490 1.91228 1.91419 1.91408 1.90543 1.90619 1.94680 1.87135 1.91463 1.91783 -0.76210 1.34927 -2.88024 0.48710 -2.70878 3.13107 -0.00236 -0.00331 3.13617 0.00396 -3.14045 1.06794 -1.07201 3.13956 0.57191 -2.60648 -1.49856 1.60624 2.57359 -0.60480 0.98418 -1.11813 3.07022 3.08487 0.98257 -1.11227 -0.96752 -3.06982 1.11852 -0.96955 -3.06586 1.11561 -3.04584 1.14103 -0.96068 1.03031 -1.06600 3.11547 3.08436 -0.08894 -0.01841 3.09149 -1.34945 1.77650 1.75434 -1.40289 1.84894 -2.31012 -0.28036 -1.26113 0.86299 2.89275 -0.24814 2.96361 2.86288 -0.20856 3.06591 -1.09687 0.93169 0.93078 3.05119 -1.20344 -1.08036 1.04004 3.06859 0.04249 -3.04234 3.11894 0.03410 3.05849 -0.07763 -0.01403 3.13303 -3.11417 0.03666 -0.02731 3.12352 3.12760 -0.03940 0.00121 3.11740 -3.12566 0.01171 0.00090 3.13827 3.12574 -1.02849 0.99375 1.01005 3.13900 -1.12194 -1.01919 1.10976 3.13200 -0.01210 3.13816 3.12409 -0.00883 3.14025 1.04156 -1.04526 1.01501 -1.08368 3.11269 -1.01457 -3.11326 1.08310 -3.13443 -0.00058 -0.00209 3.13176 -0.00446 3.13051 -3.12076 0.01421 0.00028 3.14136 -3.13708 0.00400 -3.13066 0.01974 0.00228 -3.13050 -3.13894 0.00558 0.00940 -3.12927 3.14071 -0.00355 -0.00039 3.13854 -2.09186 2.15026 0.02694 1.04760 -0.99347 -3.11679 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 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-0.00031 0.00000 -0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00003 0.00004 0.00012 0.00005 -0.00036 0.00018 -0.00042 -0.00044 -0.00038 0.00018 0.00032 -0.00045 -0.00044 -0.00017 -0.00053 -0.00020 -0.00016 0.00007 0.00005 0.00006 0.00029 0.00075 0.00027 0.00073 0.00031 0.00078 -0.00042 -0.00038 -0.00043 -0.00047 -0.00043 -0.00048 -0.00054 -0.00051 -0.00055 0.00011 0.00006 0.00010 0.00015 0.00010 0.00014 0.00021 0.00016 0.00020 -0.00041 0.00005 -0.00090 -0.00045 0.00211 0.00195 0.00259 0.00243 0.00064 0.00070 0.00049 0.00018 0.00025 0.00004 -0.00027 -0.00033 0.00017 0.00011 -0.00047 -0.00045 -0.00045 -0.00047 -0.00045 -0.00045 -0.00034 -0.00032 -0.00032 0.00019 0.00005 0.00025 0.00011 -0.00001 -0.00007 -0.00007 -0.00013 -0.00021 -0.00014 -0.00008 -0.00001 -0.00014 -0.00022 0.00002 -0.00006 0.00015 0.00007 0.00000 -0.00008 -0.00016 -0.00015 -0.00019 -0.00023 -0.00022 -0.00026 -0.00015 -0.00013 -0.00017 0.00000 -0.00010 0.00006 -0.00004 -0.00053 -0.00049 -0.00053 -0.00053 -0.00050 -0.00054 -0.00049 -0.00046 -0.00049 0.00002 0.00000 -0.00005 -0.00007 -0.00002 -0.00006 0.00005 0.00001 -0.00002 -0.00008 0.00007 0.00000 0.00002 0.00004 0.00012 0.00013 0.00005 0.00001 0.00009 0.00005 -0.00003 0.00001 0.00004 0.00007 0.00549 0.00543 0.00509 0.00513 0.00507 0.00474 2.86015 2.64083 2.70632 2.66395 2.65237 2.76774 2.36000 2.91762 2.92540 2.90277 2.60250 2.83448 2.87592 2.79814 2.93688 2.09660 2.08686 2.69854 2.67984 2.65634 2.08751 2.08637 2.08725 2.08533 2.08354 2.08412 2.67869 2.69150 2.92002 2.09456 2.09340 2.66695 2.06876 2.91742 2.09699 2.09597 2.66568 2.06445 2.67265 2.07126 2.65713 2.07073 2.67577 2.05814 2.08921 2.09072 2.09076 2.67714 2.06788 2.67898 2.06796 2.86116 2.09304 2.09299 2.07829 2.08663 2.08590 2.07631 2.03166 2.18479 2.05105 1.92188 1.87140 1.79447 1.93876 1.98251 1.94640 2.09566 2.04694 2.13999 2.13221 2.08048 2.07008 1.98688 1.91326 1.91201 1.89345 1.89823 1.85532 2.07173 2.16714 2.04232 2.11095 2.04607 2.12485 1.91935 1.93440 1.92540 1.90046 1.89200 1.89138 1.90783 1.93292 1.93237 1.90246 1.89367 1.89392 2.12411 2.10494 2.05403 1.96279 1.90158 1.91842 1.90974 1.91123 1.85703 2.14257 2.08239 2.05822 1.96778 1.90525 1.90689 1.91184 1.91331 1.85537 2.07857 2.10085 2.10372 2.12462 2.08358 2.07471 2.11922 2.07962 2.08434 2.05877 2.11430 2.11009 1.96719 2.19722 2.11874 1.94647 1.93708 1.93660 1.88186 1.88134 1.87772 2.08405 2.08377 2.11535 2.09285 2.11951 2.07083 2.17776 2.01383 2.09159 2.18046 1.91132 2.19139 1.94335 1.94360 1.83491 1.91230 1.91417 1.91407 1.90540 1.90623 1.94692 1.87140 1.91428 1.91801 -0.76252 1.34882 -2.88062 0.48728 -2.70846 3.13062 -0.00281 -0.00348 3.13564 0.00376 -3.14060 1.06801 -1.07196 3.13961 0.57220 -2.60573 -1.49829 1.60697 2.57390 -0.60402 0.98376 -1.11851 3.06979 3.08441 0.98214 -1.11275 -0.96806 -3.07033 1.11797 -0.96944 -3.06581 1.11570 -3.04569 1.14113 -0.96054 1.03052 -1.06584 3.11567 3.08395 -0.08889 -0.01931 3.09104 -1.34734 1.77845 1.75693 -1.40047 1.84958 -2.30942 -0.27986 -1.26095 0.86324 2.89279 -0.24841 2.96327 2.86305 -0.20845 3.06545 -1.09732 0.93124 0.93032 3.05074 -1.20389 -1.08070 1.03972 3.06827 0.04269 -3.04229 3.11919 0.03421 3.05848 -0.07770 -0.01410 3.13290 -3.11438 0.03652 -0.02739 3.12350 3.12746 -0.03962 0.00123 3.11734 -3.12551 0.01178 0.00090 3.13819 3.12558 -1.02864 0.99356 1.00982 3.13879 -1.12220 -1.01934 1.10963 3.13183 -0.01210 3.13806 3.12415 -0.00887 3.13972 1.04107 -1.04579 1.01448 -1.08418 3.11215 -1.01506 -3.11372 1.08261 -3.13442 -0.00058 -0.00214 3.13170 -0.00448 3.13045 -3.12071 0.01422 0.00026 3.14127 -3.13702 0.00400 -3.13064 0.01978 0.00240 -3.13036 -3.13889 0.00559 0.00949 -3.12922 3.14068 -0.00354 -0.00035 3.13862 -2.08637 2.15568 0.03203 1.05274 -0.98840 -3.11205 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000005 0.011221 0.001927 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -2.232690e-07 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 8 8 9 9 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 22 22 22 23 23 24 24 26 27 27 27 28 28 28 5 10 21 26 25 27 26 6 11 12 7 13 8 9 14 29 30 10 15 17 31 32 33 34 35 36 18 19 16 37 38 20 39 22 40 41 21 42 23 43 24 44 21 45 46 47 48 25 49 25 50 28 51 52 53 54 55 56 1.5137 1.3974 1.432 1.41 1.4036 1.4646 1.2488 1.5439 1.548 1.5361 1.3772 1.5 1.5219 1.4807 1.5541 1.1095 1.1043 1.428 1.4181 1.4057 1.1047 1.1041 1.1045 1.1035 1.1026 1.1029 1.4175 1.4243 1.5452 1.1084 1.1078 1.4113 1.0947 1.5438 1.1097 1.1091 1.4106 1.0925 1.4143 1.0961 1.4061 1.0958 1.416 1.0891 1.1056 1.1064 1.1064 1.4167 1.0943 1.4176 1.0943 1.514 1.1076 1.1076 1.0998 1.1042 1.1038 1.0987 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 5 21 25 1 1 1 6 6 11 5 5 7 6 6 8 7 7 7 14 14 29 7 7 10 1 1 9 5 5 5 31 31 32 5 5 5 34 34 35 6 6 18 8 8 8 16 16 37 9 9 20 14 14 14 22 22 40 10 10 21 13 13 23 13 13 24 15 15 21 2 2 17 16 16 16 46 46 47 18 18 25 19 19 25 3 3 23 2 2 4 3 3 3 51 51 52 26 26 26 54 54 55 1 2 3 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 10 26 27 6 11 12 11 12 12 7 13 13 8 9 9 14 29 30 29 30 30 10 15 15 9 17 17 31 32 33 32 33 33 34 35 36 35 36 36 18 19 19 16 37 38 37 38 38 20 39 39 22 40 41 40 41 41 21 42 42 23 43 43 24 44 44 21 45 45 17 20 20 46 47 48 47 48 48 25 49 49 25 50 50 23 24 24 4 28 28 51 52 53 52 53 53 54 55 56 55 56 56 116.4049 125.1745 117.5144 110.1191 107.22 102.8112 111.0838 113.5924 111.5205 120.079 117.2747 122.6108 122.161 119.203 118.6118 113.8271 109.6286 109.551 108.4869 108.7607 106.3081 118.7039 124.1663 117.0149 120.9536 117.2297 121.741 109.9713 110.8325 110.3139 108.8896 108.4053 108.3681 109.3103 110.7451 110.7155 109.0026 108.5002 108.5174 121.6898 120.6156 117.6888 112.4606 108.9487 109.915 109.421 109.5071 106.4027 122.7634 119.3109 117.925 112.7428 109.1637 109.2564 109.5403 109.6249 106.3065 119.1024 120.366 120.5294 121.7326 119.376 118.8758 121.42 119.1578 119.4217 117.961 121.1357 120.9013 112.7135 125.8992 121.3856 111.5246 110.986 110.9567 107.8245 107.7944 107.5854 119.4049 119.3912 121.2027 119.9128 121.4383 118.6488 124.7775 115.3821 119.8402 124.9249 109.4995 125.5755 111.3456 111.3608 105.1319 109.5655 109.6751 109.6687 109.1734 109.2165 111.5436 107.2206 109.7005 109.8833 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 5 5 26 26 21 21 27 27 25 25 25 1 1 11 11 12 12 1 1 1 6 6 6 12 12 12 1 1 1 6 6 6 11 11 11 5 5 13 13 5 5 7 7 6 6 6 9 9 9 6 6 8 8 7 7 7 29 29 29 30 30 30 7 7 15 15 7 7 10 10 1 1 9 9 6 6 19 19 6 6 18 18 8 8 8 37 37 37 38 38 38 9 9 39 39 14 14 14 40 40 40 41 41 41 10 10 42 42 13 13 43 43 13 13 44 44 15 15 45 45 18 18 49 49 19 19 50 50 2 2 2 4 4 1 1 1 1 1 2 2 2 2 3 3 3 3 3 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 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 26 26 26 26 26 5 5 5 10 10 21 21 26 26 25 25 27 27 27 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 7 7 7 7 13 13 13 13 8 8 8 8 8 8 9 9 9 9 14 14 14 14 14 14 14 14 14 10 10 10 10 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 16 16 16 16 16 16 16 16 16 20 20 20 20 22 22 22 22 22 22 22 22 22 21 21 21 21 23 23 23 23 24 24 24 24 21 21 21 21 25 25 25 25 25 25 25 25 28 28 28 28 28 6 11 12 9 17 17 20 4 28 23 24 51 52 53 7 13 7 13 7 13 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 8 9 8 9 18 19 18 19 14 29 30 14 29 30 10 15 10 15 16 37 38 16 37 38 16 37 38 1 17 1 17 20 39 20 39 21 42 21 42 23 43 23 43 24 44 24 44 22 40 41 22 40 41 22 40 41 21 45 21 45 46 47 48 46 47 48 46 47 48 2 20 2 20 25 49 25 49 25 50 25 50 2 17 2 17 3 24 3 24 3 23 3 23 54 55 56 54 55 -43.6651 77.3074 -165.0256 27.9086 -155.2016 179.3972 -0.1355 -0.1896 179.6892 0.2267 -179.9343 61.1884 -61.4214 179.8833 32.7679 -149.3404 -85.861 92.0306 147.4558 -34.6526 56.3893 -64.064 175.9105 176.7502 56.2969 -63.7286 -55.4347 -175.888 64.0865 -55.551 -175.661 63.9195 -174.5137 65.3763 -55.0432 59.0326 -61.0774 178.5031 176.7207 -5.0957 -1.0546 177.129 -77.3178 101.786 100.5163 -80.3799 105.9367 -132.3602 -16.0634 -72.2573 49.4459 165.7426 -14.2176 169.8021 164.0308 -11.9494 175.664 -62.846 53.3817 53.33 174.8201 -68.9522 -61.9003 59.5897 175.8174 2.4347 -174.3132 178.7018 1.9539 175.2388 -4.448 -0.8037 179.5095 -178.4286 2.1007 -1.565 178.9643 179.1985 -2.2575 0.0696 178.6136 -179.0872 0.6708 0.0515 179.8095 179.0919 -58.9282 56.9379 57.8716 179.8515 -64.2824 -58.3956 63.5844 179.4505 -0.6935 179.8032 178.9974 -0.5059 179.923 59.677 -59.889 58.1559 -62.0902 178.3438 -58.1307 -178.3767 62.0573 -179.5896 -0.033 -0.1198 179.4368 -0.2555 179.3652 -178.8066 0.8141 0.0158 179.9864 -179.7416 0.229 -179.3738 1.1311 0.1307 -179.3643 -179.8481 0.3196 0.5383 -179.294 179.9492 -0.2033 -0.0222 179.8253 -119.8546 123.2006 1.5435 60.0232 -56.9217 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.25439999999975 AuxInfo=1/0/N:22,28,11,12,27,16,14,8,18,19,23,24,20,15,17,26,13,25,21,9,7,10,6,5,4,3,2,1/E:(3,4)(9,10)(11,12)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.1/rA:56OOOO1CC3C3CC3C3CCC3CC3CC3C3C3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s7;s7;s1s9;s5;s5;s6;s8;s9;s14;s10;s13;s13;s15;s2s17s20;s16;s18;s19;s3s23s24;s2s4;s3;s26;s8;s8;s11;s11;s11;s12;s12;s12;s14;s14;s15;s16;s16;s17;s18;s19;s20;s22;s22;s22;s23;s24;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3328214 0.0811847 0.0695021 -9.96819 -9.96422 -9.96065 -9.95696 -9.95117 -9.90786 -9.90753 -9.90725 -9.90717 -9.90500 -9.90443 -9.90279 -9.90160 -9.90126 -9.89834 -9.89207 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0.00314 0.00657 0.00231 0.00040 -0.00413 -0.00021 -0.00172 -0.00520 -0.05191 -0.11547 -0.00450 0.00225 0.00799 -0.00094 -0.00069 -0.00239 0.00148 0.00092 0.00483 -0.00272 -0.00107 -0.00388 -0.00434 -0.00823 0.00017 -0.00529 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 -2.9860 -1.6131 -1.0223 3.5445 -140.1500 -166.1004 -163.1360 -3.6118 15.1228 3.7471 16.3121 -9.6383 -6.6739 -3.6118 15.1228 3.7471 13.8092 -56.3777 -13.3795 -13.8911 -119.8825 -43.7556 -15.8078 -18.2353 -11.0078 -2.2577 -12354.7310 -3822.8130 -847.3754 -531.5491 901.0517 -354.8099 -30.9142 100.4818 13.2747 -3328.4532 -2626.9594 -786.4108 185.6914 80.4454 -109.3212 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.25439999999975 AuxInfo=1/0/N:22,28,11,12,27,16,14,8,18,19,23,24,20,15,17,26,13,25,21,9,7,10,6,5,4,3,2,1/E:(3,4)(9,10)(11,12)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.1/rA:56OOOO1CC3C3CC3C3CCC3CC3CC3C3C3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s7;s7;s1s9;s5;s5;s6;s8;s9;s14;s10;s13;s13;s15;s2s17s20;s16;s18;s19;s3s23s24;s2s4;s3;s26;s8;s8;s11;s11;s11;s12;s12;s12;s14;s14;s15;s16;s16;s17;s18;s19;s20;s22;s22;s22;s23;s24;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3220474 0.0786288 0.0669371 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= 313 313 313 313 313 MxSgAt= 56 MxSgA2= 56. 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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= 25200 NPrTT= 127932 LenC2= 20132 LenP2D= 60712. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 3.50D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 312 312 312 312 312 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1230.04228117473 -1230.14023087659 -0.097949701862 -1230.43539636764 -0.295165491049 -1229.15279941664 1.282596950998 -1230.47890130817 -1.326101891534 -1230.60993995453 -0.131038646359 -1230.61363955182 -0.003699597284 -1230.61418800860 -0.000548456778 -1230.61428411351 -0.000096104915 -1230.61431454249 -0.000030428978 -1230.61435324837 -0.000038705884 -1230.61437022295 -0.000016974576 -1230.61436563082 0.000004592131 -1230.61437085470 -0.000005223880 -1230.61437102165 -0.000000166950 -1230.61437102417 -0.000000002525 -1230.61437102425 -0.000000000076 -1230.61437102428 -0.000000000035 -1230.61437102 18 1.225930224838e+03 -8.003384802821e+03 2.979376742261e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361382 IEndB= 361382 NGot= 402653184 MDV= 402421675 LenX= 402421675 LenY= 402308338 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.17477302e+00 -6.34637628e-01 -4.02195193e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005282493 -0.010555207 0.010529069 0.006568740 -0.011924134 0.006258601 -0.008756350 0.002295645 0.005198671 0.001760485 0.066173516 -0.033557039 0.009785987 -0.008618701 0.005457666 -0.005215199 -0.008285147 0.004635226 0.007062507 0.007551741 -0.009464783 -0.005957980 -0.002591021 -0.006249681 -0.002452372 -0.002720997 0.000858356 0.018317268 0.006133658 -0.003839538 -0.005325263 -0.007564014 -0.006344784 -0.010345296 -0.004841995 0.005549349 0.006742830 0.001317086 -0.000561224 0.000213835 0.003711378 -0.000818868 -0.005990131 0.004722561 -0.002054176 -0.000872594 0.000404090 -0.000023395 -0.010774944 0.004970366 -0.002538877 0.001069895 -0.002801245 -0.004461038 0.002923515 0.002256838 0.004893183 0.006835640 0.014144140 -0.006875111 0.000126920 -0.002227061 0.001078795 -0.001660220 0.005721838 0.000144821 -0.002993176 -0.001460290 -0.004555806 0.000934031 -0.000018554 -0.000482347 -0.002693394 0.004706152 0.012600402 0.002026728 -0.056470666 0.028583543 -0.007408961 0.004315518 0.010546095 0.020650886 -0.008787062 0.005042237 0.000598994 0.001328049 0.002074685 0.002905097 0.000035313 0.003385837 0.001871718 -0.002846682 0.004149595 0.001849154 0.003808695 -0.003927308 -0.005848485 -0.001315856 -0.000813850 0.003022430 -0.003358581 -0.002313211 -0.004866887 -0.001163630 -0.000239371 0.000824389 0.004335917 0.001596228 -0.001388744 0.000059274 -0.000925401 0.000490763 0.000950419 -0.000826347 0.000716316 0.000584791 0.000018337 0.001564006 -0.000435307 -0.000747922 -0.000598911 -0.001199290 0.000076313 0.001611172 -0.002509516 0.001091504 0.002146597 -0.000683567 -0.002693040 0.002024198 0.000654244 0.002661135 -0.001744465 -0.001991110 0.000929283 -0.002370932 0.006460172 -0.001239557 0.006464719 0.000247497 0.001637257 -0.003799447 -0.002868593 0.004716410 -0.004038748 -0.001768912 -0.005291336 -0.003401463 0.001093830 0.002325915 -0.001094652 -0.007719934 -0.005243534 -0.000802159 0.002253829 -0.009092411 -0.004723441 -0.002310230 -0.006417327 0.001128589 0.002979534 -0.000618452 0.001161184 0.002330505 -0.001987649 -0.002991886 0.003490703 -0.001835131 0.066173516 0.009043938 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1230.63424974066 -1230.63426931032 -0.000019569657 -1230.63426909714 0.000000213179 -1230.63426937761 -0.000000280473 -1230.63426940381 -0.000000026199 -1230.63426940766 -0.000000003854 -1230.63426940788 -0.000000000220 -1230.63426940783 0.000000000057 -1230.63426941 8 1.224468758413e+03 -7.926204058946e+03 2.941622577467e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361382 IEndB= 361382 NGot= 402653184 MDV= 402421675 LenX= 402421675 LenY= 402308338 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-18.765562 -10.039156 -9.971818 -9.971607 -9.969063 -9.961619 -9.955317 -9.915513 -9.914575 -9.912777 -9.912732 -9.912377 -9.909936 -9.909827 -9.909795 -9.907592 -9.907068 -9.903192 -9.900035 -9.892409 -9.887270 -9.886911 -9.886202 -9.882245 -9.877143 -1.015058 -0.972167 -0.960819 -0.944649 -0.787171 -0.782688 -0.754783 -0.725950 -0.708603 -0.697905 -0.688696 -0.682583 -0.671910 -0.655846 -0.645806 -0.627691 -0.623362 -0.590538 -0.574627 -0.557459 -0.555550 -0.543708 -0.527059 -0.515766 -0.506128 -0.486316 -0.467951 -0.460952 -0.448784 -0.432834 -0.428685 -0.423265 -0.421752 -0.416960 -0.411493 -0.409213 -0.404737 -0.397963 -0.392457 -0.385931 -0.382129 -0.378408 -0.376141 -0.371500 -0.365763 -0.364513 -0.359800 -0.351785 -0.349890 -0.345596 -0.339071 -0.336702 -0.334159 -0.326704 -0.320052 -0.318532 -0.316994 -0.309798 -0.306701 -0.299524 -0.297019 -0.290184 -0.285393 -0.282746 -0.279858 -0.275419 -0.271033 -0.253228 -0.238668 -0.232605 -0.229755 -0.206338 -0.194345 -0.179140 -0.069462 -0.046134 -0.041968 -0.032369 -0.029280 0.017441 0.039166 0.052731 0.068521 0.076845 0.083664 0.086044 0.092991 0.094462 0.105267 0.107450 0.111305 0.115133 0.122457 0.124691 0.128131 0.130222 0.133521 0.137014 0.138436 0.142194 0.152172 0.153527 0.155718 0.157151 0.162546 0.163673 0.165091 0.166214 0.166980 0.170415 0.171618 0.175724 0.180034 0.181441 0.184346 0.186846 0.195254 0.195745 0.198388 0.205079 0.206341 0.209289 0.215488 0.221647 0.226502 0.229826 0.236283 0.239610 0.240460 0.245033 0.250061 0.253624 0.259331 0.265293 0.272753 0.274699 0.277859 0.280790 0.281973 0.287662 0.290574 0.291670 0.296766 0.302011 0.309785 0.312565 0.317703 0.325031 0.328811 0.332852 0.341395 0.342189 0.346736 0.347735 0.352891 0.360786 0.361808 0.368990 0.369687 0.373884 0.380538 0.384248 0.387264 0.389989 0.394724 0.400917 0.405473 0.411032 0.415528 0.417260 0.424975 0.429296 0.430336 0.435240 0.443432 0.445308 0.456053 0.457558 0.465747 0.467963 0.482189 0.494080 0.495442 0.505127 0.506542 0.516555 0.519871 0.536374 0.547494 0.550244 0.564331 0.567030 0.579352 0.582877 0.589217 0.595375 0.604491 0.615287 0.619208 0.629194 0.633156 0.641718 0.661102 0.664476 0.668999 0.677297 0.699548 0.713094 0.720305 0.726593 0.748921 0.760896 0.774666 0.788388 0.797729 0.803601 0.811415 0.827296 0.853466 0.856815 0.869507 0.879478 0.885739 0.891199 0.914387 0.925386 0.933359 0.942232 0.947904 0.954683 0.957485 0.972982 0.977449 0.998860 1.013889 1.020808 1.034405 1.039566 1.042691 1.050068 1.051768 1.056689 1.061977 1.077563 1.080173 1.088542 1.096990 1.099199 1.106159 1.120419 1.129168 1.132479 1.146067 1.146957 1.156452 1.167371 1.174334 1.181677 1.195967 1.205965 1.221626 1.227746 1.237133 1.254628 1.267737 1.292265 1.301018 1.320073 1.332087 1.341629 1.371387 1.395574 1.430433 1.459371 1.517486 1.522681 1.656773 1.704101 1.792218 1.833410 22.304240 22.365534 22.399529 22.505804 22.508833 22.543035 22.561626 22.575353 22.579582 22.594949 22.604568 22.610112 22.631578 22.633217 22.663806 22.676080 22.678519 22.685348 22.714780 22.722141 22.733300 22.790778 22.795050 22.830796 41.506890 41.518425 41.557713 41.594659 29.114983 29.116459 29.115712 29.116891 15.958664 15.960557 15.957206 15.957023 15.953967 15.958334 15.953663 15.954121 15.954337 15.952251 15.954424 15.954294 15.954956 15.953147 15.953983 15.954277 15.952528 15.953751 15.956137 15.955303 15.958926 15.957821 15.954998 15.957637 2.516199 2.539485 2.467013 2.809506 1.527153 1.571156 1.557382 1.526839 1.482385 1.616358 1.558233 1.600627 1.674989 1.603250 1.555912 1.581859 1.389131 1.753424 1.447845 1.481632 1.536073 1.741401 1.524143 1.403092 1.427087 1.329386 1.439226 1.594606 1.451127 1.366727 1.699757 1.314041 1.436704 1.160581 1.167741 1.363597 1.261324 1.230493 1.514589 1.198467 1.239946 1.226735 1.279143 1.188698 1.264045 1.273021 1.303527 1.332297 1.282848 1.176750 1.438694 1.190392 1.168933 1.260916 1.537439 1.324387 1.390088 1.572082 2.101224 1.610652 1.392327 1.427360 1.699464 1.730442 1.468570 1.341745 1.371959 1.792877 1.525060 1.135545 2.442368 1.581120 1.735839 1.610998 1.750322 1.577177 1.814158 1.620334 1.660103 1.769827 1.877971 2.315359 2.043076 1.282972 1.142606 1.166272 1.170273 1.634614 1.306230 1.389619 1.505069 1.227874 1.271446 1.239974 1.435506 1.123313 1.053739 1.191175 1.331705 1.403829 1.521086 1.369352 1.347457 1.127269 1.205983 1.185264 1.507250 1.693052 1.155655 1.137680 1.090336 1.281814 1.410428 1.377616 1.289069 1.466427 1.403724 1.297134 1.173183 1.327011 1.410765 1.266170 1.379618 1.665031 1.207896 1.254214 1.588070 1.390076 1.605512 1.222814 1.333443 1.408260 1.403747 1.511729 1.535172 1.385789 1.527440 1.497413 1.685985 1.315841 1.925237 1.726898 1.703107 1.586660 1.439420 1.498107 1.791136 1.396842 1.688157 1.382843 1.865429 1.748003 1.573687 1.556841 1.799171 1.527219 1.734152 1.543005 1.676359 1.872934 1.940237 2.017866 2.204124 1.875198 1.830718 2.111948 2.407365 2.050783 1.886909 2.231190 2.108883 2.017437 2.048131 2.168668 1.887966 1.788408 2.265948 2.113666 1.946527 2.094323 2.613093 2.353802 2.359277 2.408720 1.875642 2.349378 2.027277 1.767671 2.022505 2.197263 2.213391 1.917214 2.147864 2.064194 2.213976 2.264322 2.038112 2.490312 2.614929 2.690065 2.609815 2.237801 2.500327 2.191696 2.331406 2.497011 2.290508 2.367501 2.315559 2.418962 2.308268 2.395776 2.318894 2.704188 2.504952 2.419641 2.427864 2.344586 2.955660 2.871540 2.943301 2.720172 2.792873 2.797963 2.857094 2.828124 3.013976 2.870653 2.788491 2.874203 2.720832 2.839199 2.926624 2.925244 2.804988 2.869764 2.753803 2.596572 2.875354 2.579699 2.735822 2.813951 2.797918 2.696472 2.758946 2.884798 2.739929 2.772759 2.747961 2.820660 2.747970 2.725765 2.743610 2.771995 2.776345 2.716695 2.666235 2.720148 2.921341 2.711224 2.631776 2.744131 2.790416 3.007585 2.850594 3.047261 2.936185 2.906344 3.171490 3.022329 2.910140 2.845425 2.950762 3.085267 2.949751 3.007076 4.864552 5.337468 5.378136 5.460104 57.408233 57.405577 57.405963 57.405098 57.397188 57.416026 57.405683 57.408494 57.408162 57.407303 57.390014 57.402008 57.400687 57.387945 57.388114 57.383448 57.401467 57.383763 57.398723 57.403159 57.400968 57.383687 57.388801 57.403662 105.850420 105.842270 105.841227 105.840758 1.224468758413D+03 PT14820.700S 2018-02-14T17:17:16.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.13228 0.85934 0.94036 0.91629 1.01905 1.17596 1.25970 0.20835 0.33495 0.42458 1.13229 0.85935 0.94760 0.87442 1.00626 1.22496 1.23122 0.15437 0.39162 0.45476 1.13229 0.85938 0.94370 0.89272 0.99920 1.29102 1.15971 0.18399 0.45987 0.33823 1.13244 0.85924 0.97405 0.83097 1.31378 1.07462 1.03146 0.41658 0.23124 0.32791 1.17450 0.81368 0.74913 0.51473 0.67560 0.91574 0.91358 0.01443 -0.00135 0.04077 1.17425 0.81367 0.73993 0.48883 0.90894 0.89924 0.82134 -0.06314 -0.06564 0.23438 1.17434 0.81369 0.74903 0.41711 0.90791 0.91135 0.78549 -0.12495 -0.12592 0.18310 1.17421 0.81407 0.71587 0.72512 0.92792 0.87386 0.88917 0.24663 0.09886 0.13839 1.17421 0.81377 0.74365 0.45502 0.92101 0.89243 0.84291 -0.07975 -0.12319 0.14786 1.17436 0.81369 0.77112 0.31899 0.91077 0.84211 0.81409 -0.04346 0.05391 0.15821 1.17421 0.81419 0.72781 0.68721 0.93600 0.89817 0.89636 0.23514 0.19946 0.18336 1.17421 0.81419 0.72791 0.69241 0.93306 0.92623 0.87140 0.20559 0.24480 0.15198 1.17427 0.81376 0.74474 0.48798 0.91338 0.81591 0.90455 -0.11943 0.16780 -0.17290 1.17429 0.81417 0.72501 0.62368 0.91957 0.86489 0.87576 0.19081 0.05495 0.12501 1.17433 0.81390 0.74749 0.57892 0.93205 0.90641 0.79434 0.04538 0.16118 0.23057 1.17428 0.81427 0.72483 0.60084 0.91233 0.86590 0.88408 0.19108 0.06545 0.11933 1.17424 0.81401 0.74083 0.58276 0.90991 0.91635 0.84163 0.17571 0.21231 0.24795 1.17436 0.81389 0.74981 0.56178 0.92350 0.78582 0.91695 0.05331 0.23254 0.17812 1.17437 0.81391 0.75348 0.53698 0.93247 0.78150 0.91205 0.04914 0.22593 0.18025 1.17426 0.81402 0.74094 0.56664 0.93967 0.90149 0.82160 0.05483 0.15601 0.23088 1.17441 0.81394 0.77466 0.30950 0.74704 0.94850 0.85894 -0.07530 -0.06747 0.14263 1.17422 0.81433 0.72622 0.67454 0.92311 0.90308 0.89341 0.23544 0.19321 0.17589 1.17427 0.81407 0.74388 0.52411 0.93001 0.82337 0.90827 0.07080 0.26555 0.13699 1.17431 0.81404 0.74844 0.54896 0.93420 0.80278 0.90605 0.08229 0.23340 0.15030 1.17444 0.81398 0.77732 0.30687 0.76913 0.83085 0.94903 -0.04866 0.15781 -0.05475 1.17459 0.81399 0.81314 0.20060 0.87163 0.83547 0.76281 0.06291 0.07569 0.13039 1.17432 0.81428 0.75153 0.68017 0.86920 0.95489 0.82929 0.17035 0.17556 0.12105 1.17414 0.81433 0.72702 0.71329 0.89287 0.93216 0.93474 0.16420 0.21390 0.21594 0.51437 0.27755 0.51112 0.24987 0.51040 0.24373 0.51313 0.25335 0.51401 0.25095 0.51107 0.24586 0.51258 0.26347 0.51303 0.25707 0.51525 0.27072 0.51462 0.26109 0.51834 0.24163 0.51507 0.29050 0.51483 0.28084 0.51076 0.20629 0.51857 0.23334 0.51839 0.23606 0.50613 0.19636 0.51560 0.26528 0.51493 0.26847 0.51494 0.27037 0.51952 0.23252 0.51448 0.22522 0.51721 0.26008 0.51713 0.26012 0.51408 0.24044 0.50366 0.24912 0.50372 0.24924 0.50466 0.22725 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 O O O O C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.270860 -0.276859 -0.260107 -0.192279 0.189191 0.048203 0.308863 -0.604129 0.212076 0.186190 -0.751926 -0.741781 0.269954 -0.368152 -0.384572 -0.352404 -0.615698 -0.390083 -0.360083 -0.400335 0.373142 -0.713441 -0.391295 -0.394768 0.323963 0.258777 -0.540656 -0.782575 0.208078 0.239012 0.245868 0.233525 0.235044 0.243065 0.223949 0.229901 0.214028 0.224299 0.240038 0.194430 0.204336 0.282949 0.248095 0.245547 0.297511 0.219112 0.216595 0.214690 0.247966 0.260307 0.222713 0.222743 0.245482 0.247220 0.247045 0.268095 0.00000 -9.97182 -9.97161 -9.96906 -9.96162 -9.95532 -9.91551 -9.91458 -9.91278 -9.91273 -9.91238 -9.90994 -9.90983 -9.90979 -9.90759 -9.90707 -9.90319 -9.90004 -9.89241 -9.88727 -9.88691 -9.88620 -9.88225 -9.87714 -1.01506 -0.97217 -0.96082 -0.94465 -0.78717 -0.78269 -0.75478 -0.72595 -0.70860 -0.69791 -0.68870 -0.68258 -0.67191 -0.65585 -0.64581 -0.62769 -0.62336 -0.59054 -0.57463 -0.55746 -0.55555 -0.54371 -0.52706 -0.51577 -0.50613 -0.48632 -0.46795 -0.46095 -0.44878 -0.43283 -0.42869 -0.42326 -0.42175 -0.41696 -0.41149 -0.40921 -0.40474 -0.39796 -0.39246 -0.38593 -0.38213 -0.37841 -0.37614 -0.37150 -0.36576 -0.36451 -0.35980 -0.35178 -0.34989 -0.34560 -0.33907 -0.33670 -0.33416 -0.32670 -0.32005 -0.31853 -0.31699 -0.30980 -0.30670 -0.29952 -0.29702 -0.29018 -0.28539 -0.28275 -0.27986 -0.27542 -0.27103 -0.25323 -0.23867 -0.23261 -0.22975 -0.20634 -0.19434 -0.17914 -0.06946 -0.04613 -0.04197 -0.03237 -0.02928 0.01744 0.03917 0.05273 0.06852 0.07684 0.08366 0.08604 0.09299 0.09446 0.10527 0.10745 0.11130 0.11513 0.12246 0.12469 0.12813 0.13022 0.13352 0.13701 0.13844 0.14219 0.15217 0.15353 0.15572 0.15715 0.16255 0.16367 0.16509 0.16621 0.16698 0.17042 0.17162 0.17572 0.18003 0.18144 0.18435 0.18685 0.19525 0.19575 0.19839 0.20508 0.20634 0.20929 0.21549 0.22165 0.22650 0.22983 0.23628 0.23961 0.24046 0.24503 0.25006 0.25362 0.25933 0.26529 0.27275 0.27470 0.27786 0.28079 0.28197 0.28766 0.29057 0.29167 0.29677 0.30201 0.30978 0.31257 0.31770 0.32503 0.32881 0.33285 0.34139 0.34219 0.34674 0.34773 0.35289 0.36079 0.36181 0.36899 0.36969 0.37388 0.38054 0.38425 0.38726 0.38999 0.39472 0.40092 0.40547 0.41103 0.41553 0.41726 0.42498 0.42930 0.43034 0.43524 0.44343 0.44531 0.45605 0.45756 0.46575 0.46796 0.48219 0.49408 0.49544 0.50513 0.50654 0.51656 0.51987 0.53637 0.54749 0.55024 0.56433 0.56703 0.57935 0.58288 0.58922 0.59538 0.60449 0.61529 0.61921 0.62919 0.63316 0.64172 0.66110 0.66448 0.66900 0.67730 0.69955 0.71309 0.72031 0.72659 0.74892 0.76090 0.77467 0.78839 0.79773 0.80360 0.81142 0.82730 0.85347 0.85681 0.86951 0.87948 0.88574 0.89120 0.91439 0.92539 0.93336 0.94223 0.94790 0.95468 0.95749 0.97298 0.97745 0.99886 1.01389 1.02081 1.03441 1.03957 1.04269 1.05007 1.05177 1.05669 1.06198 1.07756 1.08017 1.08854 1.09699 1.09920 1.10616 1.12042 1.12917 1.13248 1.14607 1.14696 1.15645 1.16737 1.17433 1.18168 1.19597 1.20596 1.22163 1.22775 1.23713 1.25463 1.26774 1.29226 1.30102 1.32007 1.33209 1.34163 1.37139 1.39557 1.43043 1.45937 1.51749 1.52268 1.65677 1.70410 1.79222 1.83341 22.30424 22.36553 22.39953 22.50580 22.50883 22.54304 22.56163 22.57535 22.57958 22.59495 22.60457 22.61011 22.63158 22.63322 22.66381 22.67608 22.67852 22.68535 22.71478 22.72214 22.73330 22.79078 22.79505 22.83080 41.50689 41.51843 41.55771 41.59466 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81841 -18.79672 -18.78198 -18.76556 -10.03916 -9.97182 -9.97161 -9.96906 -9.96162 -9.95532 -9.91551 -9.91458 -9.91278 -9.91273 -9.91238 -9.90994 -9.90983 -9.90979 -9.90759 -9.90707 -9.90319 -9.90004 -9.89241 -9.88727 -9.88691 -9.88620 -9.88225 -9.87714 -1.01506 -0.97217 -0.96082 -0.94465 -0.78717 -0.78269 -0.75478 -0.72595 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.13237 0.85929 0.94548 0.92724 1.02770 1.18812 1.20209 0.23631 0.36490 0.39519 1.13235 0.85931 0.95011 0.88623 0.98931 1.21643 1.22828 0.16951 0.40229 0.45009 1.13233 0.85936 0.94540 0.90236 0.98518 1.27577 1.16774 0.19210 0.44984 0.35587 1.13253 0.85917 0.97679 0.85689 1.31322 1.04154 1.02411 0.43326 0.26088 0.32896 1.17456 0.81374 0.74482 0.54568 0.70561 0.89513 0.87422 0.01424 0.02585 0.04959 1.17434 0.81372 0.74015 0.51828 0.89297 0.89094 0.80456 -0.08139 -0.05318 0.22755 1.17439 0.81374 0.74859 0.44005 0.89432 0.90644 0.77751 -0.11911 -0.11586 0.20061 1.17424 0.81409 0.71647 0.72388 0.92902 0.86330 0.88784 0.23574 0.09107 0.14172 1.17427 0.81378 0.74344 0.48130 0.91522 0.87616 0.84084 -0.07205 -0.08125 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0.68612 0.91700 0.89266 0.89008 0.23198 0.18575 0.18317 1.17431 0.81409 0.74472 0.53473 0.92197 0.82319 0.89191 0.06817 0.25215 0.13623 1.17434 0.81407 0.74835 0.55237 0.92191 0.81109 0.89487 0.06368 0.22827 0.15720 1.17448 0.81401 0.77530 0.33052 0.76084 0.83696 0.92847 -0.04728 0.14411 -0.03133 1.17471 0.81402 0.81420 0.23613 0.85226 0.80662 0.75747 0.07099 0.08064 0.12904 1.17435 0.81432 0.74833 0.68703 0.86756 0.93254 0.83505 0.17347 0.17382 0.13152 1.17417 0.81434 0.72813 0.71607 0.87630 0.93557 0.93390 0.15836 0.21090 0.21124 0.51354 0.28757 0.51313 0.24771 0.50885 0.25659 0.50981 0.24947 0.51059 0.26538 0.50947 0.25991 0.50870 0.27025 0.51001 0.25325 0.51445 0.28057 0.51437 0.26482 0.51710 0.24244 0.51412 0.29494 0.51423 0.28365 0.50798 0.21388 0.51633 0.24858 0.51542 0.24034 0.50667 0.19397 0.51137 0.27268 0.51084 0.27611 0.51082 0.27794 0.51551 0.24443 0.51153 0.23601 0.51173 0.26731 0.51177 0.26745 0.51291 0.24037 0.50260 0.24765 0.50281 0.24820 0.50651 0.23430 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 O O O O C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.278701 -0.283910 -0.265943 -0.227343 0.156561 0.072048 0.279315 -0.577363 0.209505 0.195015 -0.725034 -0.726299 0.281712 -0.363332 -0.389176 -0.346859 -0.595127 -0.398970 -0.378894 -0.378355 0.366859 -0.700077 -0.361463 -0.366154 0.313924 0.263920 -0.537976 -0.758979 0.198889 0.239158 0.234561 0.240718 0.224027 0.230617 0.221051 0.236746 0.204984 0.220817 0.240463 0.190942 0.202121 0.278142 0.235090 0.244241 0.299366 0.215953 0.213048 0.211243 0.240059 0.252458 0.220968 0.220784 0.246717 0.249748 0.248990 0.259196 0.00000 -1.12423362e+00 -7.10515592e-01 -5.17589596e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8575 -1.8060 -1.3156 3.6273 -139.6412 -164.9386 -165.8133 -2.1142 16.3293 4.9849 17.1565 -8.1409 -9.0156 -2.1142 16.3293 4.9849 3.0756 -58.1775 -29.1054 -15.1680 -135.5081 -37.7034 -9.3673 -14.1420 -17.6910 -4.7153 -12676.8506 -4023.8436 -817.2745 -499.2726 1061.9758 -437.6797 -22.9533 119.8886 18.9286 -3435.5695 -2759.3757 -816.5842 211.9411 89.6189 -142.9014 0 -1230.6342694 8.686E-9 9.627E-6 12.7554588,-6.0525963,-6.7028625,-1.5718459,12.1404586,3.7061474 C01 [X(C24H28O4)] -1.1242336 -0.7105156 -0.5175896 @ 0.000010791 0.000015152 0.000002981 -0.000030852 0.000015719 0.000014169 0.000007973 0.000005592 0.000007014 0.000000250 -0.000003731 -0.000032079 0.000003026 -0.000039581 0.000007418 -0.000005324 0.000039011 0.000001923 0.000013293 -0.000023202 -0.000002033 -0.000008090 0.000010868 -0.000010402 0.000007144 0.000002449 -0.000008117 -0.000015907 -0.000017474 0.000010167 -0.000002009 0.000014676 0.000014547 0.000004623 0.000011301 -0.000005663 -0.000008378 -0.000004729 -0.000003180 -0.000003573 -0.000000082 -0.000005209 -0.000001296 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-0.000001491 -0.000002870 0.000004042 0.000004507 -0.000003997 0.000002231 0.000002508 0.000004910 0.000000540 0.000002891 -0.000004128 -0.000003004 0.000002115 0.000004500 -0.000006192 0.000004805 0.000001398 -0.000003311 0.000000233 0.000002246 -0.000002223 -0.000005128 -0.000000813 -0.000000831 -0.000006596 0.000004354 -0.000001428 0.000000720 -0.000000271 0.000001389 0.000000534 0.000002241 -0.000002448 -0.000000172 0.000003704 0.000000534 -0.000006497 -0.000008341 0.000022631 0.000002358 0.000017130 0.000005824 -0.000001073 -0.000004919 -0.000001810 352.25439999999975 AuxInfo=1/0/N:22,28,11,12,27,16,14,8,18,19,23,24,20,15,17,26,13,25,21,9,7,10,6,5,4,3,2,1/E:(3,4)(9,10)(11,12)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.1/rA:56OOOO1CC3C3CC3C3CCC3CC3CC3C3C3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s7;s7;s1s9;s5;s5;s6;s8;s9;s14;s10;s13;s13;s15;s2s17s20;s16;s18;s19;s3s23s24;s2s4;s3;s26;s8;s8;s11;s11;s11;s12;s12;s12;s14;s14;s15;s16;s16;s17;s18;s19;s20;s22;s22;s22;s23;s24;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000254075 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C24H28O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 352.25439999999975 0 1 AuxInfo=1/0/N:22,28,11,12,27,16,14,8,18,19,23,24,20,15,17,26,13,25,21,9,7,10,6,5,4,3,2,1/E:(3,4)(9,10)(11,12)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.1/rA:56OOOO1CC3C3CC3C3CCC3CC3CC3C3C3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s7;s7;s1s9;s5;s5;s6;s8;s9;s14;s10;s13;s13;s15;s2s17s20;s16;s18;s19;s3s23s24;s2s4;s3;s26;s8;s8;s11;s11;s11;s12;s12;s12;s14;s14;s15;s16;s16;s17;s18;s19;s20;s22;s22;s22;s23;s24;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12189.inp" -scrdir="/scratch/" chk=000254075-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000254075 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 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 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000144 0.000042 0.101713 0.020631 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.346193e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2529.4784656302 336 784 336 102 102 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 56 56 56 1.00e+00 60 F C24H28O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.25439999999975 AuxInfo=1/0/N:22,28,11,12,27,16,14,8,18,19,23,24,20,15,17,26,13,25,21,9,7,10,6,5,4,3,2,1/E:(3,4)(9,10)(11,12)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.1/rA:56OOOO1CC3C3CC3C3CCC3CC3CC3C3C3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s7;s7;s1s9;s5;s5;s6;s8;s9;s14;s10;s13;s13;s15;s2s17s20;s16;s18;s19;s3s23s24;s2s4;s3;s26;s8;s8;s11;s11;s11;s12;s12;s12;s14;s14;s15;s16;s16;s17;s18;s19;s20;s22;s22;s22;s23;s24;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3220474 0.0786288 0.0669371 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= 25200 NPrTT= 127932 LenC2= 20132 LenP2D= 60712. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 3.50D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 312 312 312 312 312 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1230.08149503361 -1230.10624756897 -0.024752535357 -1230.38934562645 -0.283098057485 -1229.50536678117 0.883978845285 -1230.56114905293 -1.055782271764 -1230.62774448905 -0.066595436115 -1230.63374891843 -0.006004429382 -1230.63403482924 -0.000285910814 -1230.63413269268 -0.000097863443 -1230.63415746064 -0.000024767955 -1230.63426694359 -0.000109482957 -1230.63428012481 -0.000013181218 -1230.63427487033 0.000005254484 -1230.63428076679 -0.000005896463 -1230.63428098278 -0.000000215993 -1230.63428098407 -0.000000001282 -1230.63428098420 -0.000000000130 -1230.63428098437 -0.000000000173 -1230.63428098434 0.000000000035 -1230.63428098 19 1.224468717350e+03 -7.926203888027e+03 2.941622424063e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 361942 IEndB= 361942 NGot= 402653184 MDV= 402421115 LenX= 402421115 LenY= 402307778 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 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= 402652284 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 171 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 2.39D-14 1.00D-09 XBig12= 8.90D+02 1.72D+01. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 2.39D-14 1.00D-09 XBig12= 1.89D+02 2.33D+00. 168 vectors produced by pass 2 Test12= 2.39D-14 1.00D-09 XBig12= 8.99D-01 7.22D-02. 168 vectors produced by pass 3 Test12= 2.39D-14 1.00D-09 XBig12= 4.56D-04 1.55D-03. 101 vectors produced by pass 4 Test12= 2.39D-14 1.00D-09 XBig12= 5.46D-08 2.31D-05. 12 vectors produced by pass 5 Test12= 2.39D-14 1.00D-09 XBig12= 5.17D-12 2.03D-07. 3 vectors produced by pass 6 Test12= 2.39D-14 1.00D-09 XBig12= 3.91D-15 3.53D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 788 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 299.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 459.517 13.994 244.883 0.964 -6.707 192.701 724.905 45.644 435.977 -11.741 -35.997 383.619 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13664.900S 2018-02-14T18:14:30.000+01:00 -18.81840 -18.79672 -18.78198 -18.76554 -10.03914 -9.97183 -9.97161 -9.96906 -9.96163 -9.95532 -9.91551 -9.91458 -9.91278 -9.91273 -9.91238 -9.90994 -9.90982 -9.90980 -9.90759 -9.90707 -9.90319 -9.90004 -9.89241 -9.88728 -9.88692 -9.88621 -9.88225 -9.87714 -1.01505 -0.97217 -0.96082 -0.94464 -0.78717 -0.78269 -0.75479 -0.72595 -0.70860 -0.69791 -0.68869 -0.68258 -0.67191 -0.65585 -0.64581 -0.62769 -0.62337 -0.59054 -0.57463 -0.55746 -0.55555 -0.54371 -0.52706 -0.51577 -0.50613 -0.48632 -0.46795 -0.46095 -0.44878 -0.43284 -0.42868 -0.42326 -0.42175 -0.41696 -0.41150 -0.40921 -0.40474 -0.39797 -0.39246 -0.38594 -0.38213 -0.37841 -0.37614 -0.37150 -0.36576 -0.36451 -0.35980 -0.35179 -0.34989 -0.34560 -0.33907 -0.33670 -0.33416 -0.32671 -0.32005 -0.31853 -0.31700 -0.30980 -0.30670 -0.29953 -0.29702 -0.29019 -0.28540 -0.28275 -0.27986 -0.27542 -0.27103 -0.25323 -0.23867 -0.23261 -0.22974 -0.20634 -0.19434 -0.17914 -0.06946 -0.04613 -0.04197 -0.03237 -0.02928 0.01744 0.03916 0.05273 0.06852 0.07684 0.08366 0.08604 0.09299 0.09446 0.10527 0.10745 0.11130 0.11513 0.12245 0.12469 0.12813 0.13022 0.13353 0.13701 0.13843 0.14219 0.15216 0.15353 0.15571 0.15714 0.16255 0.16367 0.16508 0.16624 0.16697 0.17041 0.17163 0.17573 0.18003 0.18143 0.18434 0.18684 0.19525 0.19574 0.19838 0.20507 0.20634 0.20927 0.21547 0.22164 0.22648 0.22982 0.23628 0.23961 0.24046 0.24505 0.25005 0.25362 0.25933 0.26528 0.27276 0.27471 0.27786 0.28079 0.28197 0.28765 0.29057 0.29167 0.29677 0.30201 0.30978 0.31255 0.31770 0.32502 0.32881 0.33285 0.34140 0.34220 0.34673 0.34773 0.35289 0.36080 0.36183 0.36898 0.36970 0.37390 0.38053 0.38426 0.38727 0.38998 0.39473 0.40091 0.40547 0.41102 0.41552 0.41725 0.42499 0.42928 0.43034 0.43525 0.44343 0.44527 0.45606 0.45754 0.46573 0.46796 0.48218 0.49407 0.49545 0.50512 0.50653 0.51657 0.51987 0.53636 0.54748 0.55022 0.56432 0.56705 0.57937 0.58285 0.58920 0.59536 0.60447 0.61528 0.61920 0.62919 0.63315 0.64171 0.66110 0.66446 0.66898 0.67728 0.69956 0.71308 0.72032 0.72659 0.74894 0.76087 0.77466 0.78838 0.79773 0.80355 0.81139 0.82727 0.85346 0.85682 0.86950 0.87948 0.88573 0.89119 0.91439 0.92540 0.93336 0.94223 0.94789 0.95469 0.95749 0.97297 0.97744 0.99886 1.01388 1.02080 1.03439 1.03956 1.04267 1.05007 1.05177 1.05668 1.06198 1.07756 1.08017 1.08853 1.09698 1.09919 1.10615 1.12040 1.12916 1.13247 1.14606 1.14694 1.15644 1.16737 1.17432 1.18167 1.19595 1.20594 1.22162 1.22774 1.23712 1.25461 1.26773 1.29226 1.30101 1.32005 1.33208 1.34162 1.37139 1.39558 1.43043 1.45937 1.51748 1.52267 1.65681 1.70412 1.79221 1.83340 22.30424 22.36555 22.39953 22.50580 22.50883 22.54303 22.56162 22.57535 22.57958 22.59494 22.60457 22.61011 22.63157 22.63321 22.66380 22.67607 22.67852 22.68534 22.71478 22.72214 22.73330 22.79078 22.79505 22.83079 41.50691 41.51844 41.55771 41.59466 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 O O O O C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.278634 -0.283978 -0.265938 -0.227465 0.156647 0.072020 0.279392 -0.577327 0.209502 0.194789 -0.725133 -0.726421 0.281784 -0.363403 -0.389140 -0.346878 -0.595025 -0.399177 -0.378728 -0.378308 0.366776 -0.700093 -0.361561 -0.366186 0.314017 0.264213 -0.538017 -0.758987 0.198885 0.239164 0.234576 0.240739 0.224024 0.230637 0.221070 0.236775 0.205007 0.220829 0.240454 0.190950 0.202132 0.278104 0.235080 0.244234 0.299353 0.215962 0.213058 0.211254 0.240070 0.252485 0.220978 0.220800 0.246722 0.249738 0.248987 0.259195 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O C C C C C C C C C C C C C C C C C C C C C C C C -0.278634 -0.283978 -0.265938 -0.227465 0.156647 0.072020 0.279392 -0.139279 0.209502 0.194789 -0.025794 -0.037939 0.281784 0.062434 -0.148686 0.046203 -0.316921 -0.164098 -0.134494 -0.078955 0.366776 -0.059820 -0.121491 -0.113701 0.314017 0.264213 0.150484 -0.001068 0.00000 -1.16087463e+00 -6.30944856e-01 -5.40004862e-01 4.59516923e+02 1.39937774e+01 2.44883454e+02 9.64021329e-01 -6.70747336e+00 1.92700528e+02 -53.1617 -2.2356 -0.0006 -0.0001 0.0008 5.1657 8.2158 18.9365 26.3164 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -53.1571 18.8025 26.2886 29.5824 34.9136 37.9574 47.7837 69.8504 71.6707 83.5698 95.4191 115.5358 125.0520 137.7213 155.5925 168.5523 175.9047 204.6727 217.8631 219.9997 229.5125 233.7414 241.9282 247.6948 256.9350 275.9231 283.7989 298.3243 320.7268 349.9295 370.2030 379.1304 389.2605 412.8154 421.5439 450.0467 455.0746 470.1519 492.1897 505.0500 513.6970 555.3916 563.0551 569.5406 592.9568 616.8534 628.0925 649.5165 660.3918 694.0791 712.8161 731.5773 735.8695 737.5967 755.1063 775.2031 792.4336 809.3250 819.2510 836.9365 842.1466 851.4591 880.1125 895.4913 903.5858 922.5970 926.8597 939.9178 963.2961 966.7099 969.9334 978.7402 988.8261 995.8480 1000.0904 1001.2012 1010.1152 1044.5913 1051.2758 1069.6994 1096.9825 1105.3197 1109.0842 1113.6069 1121.0412 1134.6545 1153.2776 1156.7523 1175.4232 1179.4915 1187.1729 1207.2935 1224.2429 1228.3608 1237.7558 1257.5041 1262.2292 1274.2823 1280.8339 1289.3246 1296.8965 1321.7661 1328.4342 1348.7733 1350.8717 1372.5508 1380.5234 1383.6872 1389.6883 1392.8746 1411.6639 1418.6819 1437.1062 1453.2786 1454.0456 1458.3103 1458.6290 1467.8476 1468.3963 1470.5042 1472.9133 1473.5020 1476.7134 1479.1890 1481.8077 1487.3351 1494.0382 1496.6657 1561.6518 1569.0634 1614.0982 1615.8857 1627.7558 1647.7571 2959.0616 2963.7375 2969.3777 2972.9831 2982.6538 2985.5713 3001.3853 3005.5242 3008.0668 3032.4322 3046.5015 3056.6261 3070.3963 3071.6047 3085.7779 3091.1631 3094.8507 3102.3383 3109.3168 3125.3924 3131.4443 3134.7590 3143.6225 3146.7675 3161.6771 3166.6582 3182.5627 3217.6684 1.0591 5.6521 4.7329 4.4096 3.7501 4.3473 3.9039 3.0044 1.8573 3.4300 3.7155 3.6041 4.3880 2.9663 3.5456 5.4344 3.3537 1.4658 2.5806 2.2229 1.1410 2.6692 3.5271 1.4262 1.1625 3.5041 3.0814 3.2856 3.9201 3.9408 3.5040 4.8263 3.3032 2.9853 4.0719 3.6260 3.9681 3.6415 4.2160 3.3093 4.2722 4.2150 3.3658 3.2915 5.7864 5.8584 5.4536 5.5653 4.9791 5.0445 3.6675 1.4310 4.9445 2.5802 3.8606 2.3681 3.6187 1.5719 1.3934 1.4561 1.6763 6.1408 1.5543 2.0912 2.4311 1.5771 1.4221 1.3618 1.3298 1.3907 3.4367 2.3920 7.2027 1.6294 1.8275 2.5152 2.4978 1.6005 3.5832 2.5857 1.9371 1.9491 1.4578 1.2608 1.6542 2.0043 1.8838 1.3427 3.5592 1.3221 2.8734 1.6367 2.0653 3.0028 3.6741 1.3135 2.4223 1.5627 1.6844 1.0858 1.2957 2.8273 1.4906 5.1924 1.5461 1.2192 5.4664 1.3061 1.2141 1.2422 3.7546 4.0634 1.1729 1.0536 1.0626 1.0524 1.0463 1.0499 1.0654 1.0677 1.1392 1.0956 1.0518 1.2522 1.1624 1.2983 1.3066 2.4039 8.6870 7.1928 6.8075 7.2991 8.7567 11.0038 1.0330 1.0586 1.0639 1.0372 1.0605 1.0345 1.0355 1.0989 1.0367 1.0986 1.1039 1.0988 1.1007 1.0993 1.0995 1.1005 1.0972 1.1003 1.0997 1.0990 1.0888 1.0888 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