Gaussian 09 GINC-KIMIK2030 CBGUSER 000222120 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 252.18009999999987 0 1 AuxInfo=1/0/N:17,18,19,20,11,12,9,6,10,13,14,15,16,8,4,5,7,1,2,3/E:(1,2)(3,4)(5,6)/rA:54OOOCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s1s3s4;s5;s6;s1s9;s8;s8;s2;s3;s13;s14;s15;s15;s16;s16;s4;s5;s6;s6;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8364.inp" -scrdir="/scratch/" chk=000222120.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 000222120 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (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 1 1 2 2 3 3 4 4 4 4 5 5 6 6 6 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 7 10 5 13 7 14 5 6 7 21 8 22 9 23 24 25 11 12 26 10 27 28 29 30 31 32 33 34 35 36 15 37 38 16 39 40 17 18 41 19 20 42 43 44 45 46 47 48 49 50 51 52 53 54 1.4508 1.4405 1.4516 1.4501 1.4217 1.4586 1.5459 1.5354 1.5377 1.1267 1.55 1.1138 1.5329 1.1089 1.1062 1.1081 1.5313 1.5341 1.118 1.5303 1.105 1.1086 1.104 1.1054 1.0963 1.0967 1.0961 1.1003 1.0937 1.0941 1.5411 1.1031 1.1021 1.5397 1.1013 1.103 1.5315 1.5317 1.1212 1.5318 1.5309 1.1211 1.0944 1.0947 1.0982 1.0952 1.096 1.0954 1.0956 1.095 1.0962 1.0991 1.0949 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A103 A104 A105 7 5 7 5 5 5 6 6 7 2 2 2 4 4 8 4 4 4 9 9 23 1 1 1 3 3 4 5 5 5 11 11 12 6 6 6 10 10 27 1 1 1 9 9 29 8 8 8 31 31 32 8 8 8 34 34 35 2 2 2 15 15 37 3 3 3 16 16 39 13 13 13 17 17 18 14 14 14 19 19 20 15 15 15 43 43 44 15 15 15 46 46 47 16 16 16 49 49 50 16 16 16 52 52 53 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 10 13 14 6 7 21 7 21 21 4 8 22 8 22 22 9 23 24 23 24 24 3 4 25 4 25 25 11 12 26 12 26 26 10 27 28 27 28 28 9 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 15 37 38 37 38 38 16 39 40 39 40 40 17 18 41 18 41 41 19 20 42 20 42 42 43 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 52 53 54 53 54 54 114.5583 114.8797 114.9479 114.2723 112.0496 106.1707 109.6207 107.7207 106.5692 106.4173 103.1424 109.9274 117.284 109.2318 110.4616 110.1203 108.9018 110.9453 110.5979 110.213 105.9836 104.0868 111.6123 108.0127 105.2476 111.6408 115.6504 111.3155 109.5341 108.2516 110.1976 109.4311 108.0302 110.4057 110.5806 109.7356 110.2993 109.5443 106.1847 111.4921 108.4283 101.8201 112.0764 112.567 109.9329 111.6219 112.1201 110.7565 107.6235 107.0584 107.4158 110.1606 111.3726 112.1033 107.853 107.3629 107.8029 104.0479 107.0408 110.7778 112.5197 112.631 109.5694 103.4232 108.302 108.5135 112.8455 113.2575 110.1053 110.7095 109.878 107.3236 111.3113 108.3701 109.1392 109.7704 110.6698 107.4848 111.3519 109.0941 108.3664 111.3885 112.0653 110.2975 107.5726 107.715 107.613 111.6729 110.935 111.8383 107.28 107.7456 107.131 111.7974 111.7828 110.8714 107.7853 107.0575 107.3061 110.2713 112.0398 111.5486 107.2154 107.8731 107.6939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 10 10 10 7 7 7 13 13 13 5 5 5 14 14 14 7 7 7 6 6 6 7 7 7 21 21 21 5 5 5 7 7 7 21 21 21 5 5 5 6 6 6 21 21 21 2 2 2 4 4 4 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 12 12 12 26 26 26 5 5 5 11 11 11 26 26 26 6 6 6 27 27 27 28 28 28 2 2 2 37 37 37 38 38 38 3 3 3 39 39 39 40 40 40 13 13 13 18 18 18 41 41 41 13 13 13 17 17 17 41 41 41 14 14 14 20 20 20 42 42 42 14 14 14 19 19 19 42 42 42 1 1 1 1 1 1 2 2 2 2 2 2 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 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 7 7 7 10 10 10 5 5 5 13 13 13 7 7 7 14 14 14 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 3 4 25 9 29 30 4 8 22 15 37 38 1 4 25 16 39 40 2 8 22 2 8 22 2 8 22 9 23 24 9 23 24 9 23 24 1 3 25 1 3 25 1 3 25 11 12 26 11 12 26 11 12 26 10 27 28 10 27 28 10 27 28 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 1 29 30 1 29 30 1 29 30 17 18 41 17 18 41 17 18 41 19 20 42 19 20 42 19 20 42 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 51 52 53 54 52 53 54 52 53 54 169.0537 56.033 -72.1686 -55.7079 68.1378 -175.9583 86.2043 -149.772 -31.9652 -158.2665 82.4172 -36.9888 59.0095 176.5258 -57.2572 -178.3287 61.7138 -57.7963 74.3559 -40.3956 -167.017 -160.189 85.0595 -41.5619 -44.2255 -158.977 74.4016 -178.2219 -56.7909 59.4864 55.0548 176.4858 -67.2369 -60.5236 60.9074 177.1847 177.3575 65.0647 -58.6409 -54.673 -166.9657 69.3287 61.6356 -50.6572 -174.3628 179.4204 57.3011 -60.2683 -64.0286 173.8522 56.2828 61.989 -60.1302 -177.6996 -55.2394 -177.5882 65.6023 -175.6537 61.9974 -54.812 67.4838 -54.8651 -171.6745 -62.0091 58.8323 178.8031 59.7254 -179.4332 -59.4624 178.3777 -60.7809 59.1899 -53.81 -173.4392 65.6769 -176.5955 63.7753 -57.1086 63.898 -55.7312 -176.6151 54.5971 -67.1597 168.3026 177.1109 55.3541 -69.1836 -66.3587 171.8845 47.3469 79.7447 -156.8988 -38.3452 -164.7391 -41.3826 77.1709 -40.2884 83.0681 -158.3784 -157.2058 79.4872 -38.6722 -40.4061 -163.713 78.1276 85.543 -37.7639 -155.9233 -173.7782 65.6491 -54.2214 63.6966 -56.8761 -176.7466 -56.3281 -176.9008 63.2287 61.0211 -179.358 -59.8154 -175.9759 -56.3549 63.1876 -56.4072 63.2137 -177.2437 -59.4344 61.5019 -178.8138 63.4707 -175.5929 -55.9087 -176.9691 -56.0328 63.6515 -52.8089 66.5252 -172.651 -175.197 -55.8628 64.9609 64.8115 -175.8543 -55.0305 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 313 324 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 54 54 54 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= 17766 NPrTT= 87258 LenC2= 15957 LenP2D= 48932. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.47D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 313 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00210 0.00244 0.00272 0.00321 0.00330 0.00349 0.00350 0.00354 0.00394 0.00443 0.00532 0.00566 0.00912 0.00940 0.01031 0.01169 0.01417 0.02449 0.02886 0.03533 0.03555 0.03566 0.03643 0.04023 0.04458 0.04608 0.04658 0.04695 0.04715 0.04874 0.04881 0.04925 0.05102 0.05167 0.05204 0.05253 0.05347 0.05423 0.05434 0.05468 0.05488 0.05530 0.05539 0.05548 0.05556 0.05569 0.05586 0.05600 0.05602 0.05614 0.05670 0.05775 0.06065 0.06104 0.06302 0.07863 0.07895 0.08038 0.08607 0.09201 0.10344 0.11032 0.11201 0.11622 0.12027 0.12588 0.13554 0.13617 0.15638 0.15710 0.15878 0.15973 0.15986 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16007 0.16011 0.16018 0.16043 0.16049 0.16150 0.16508 0.16574 0.16855 0.17000 0.17138 0.17319 0.17964 0.19169 0.21037 0.21458 0.21973 0.22353 0.25116 0.25818 0.27037 0.27488 0.28335 0.28474 0.28509 0.28641 0.28756 0.29092 0.29238 0.29262 0.29309 0.29380 0.29510 0.30649 0.31024 0.31406 0.31454 0.31739 0.31932 0.32232 0.32720 0.32748 0.32981 0.33095 0.33142 0.33167 0.33264 0.33357 0.33378 0.33445 0.33530 0.33741 0.33826 0.33927 0.34024 0.34103 0.34116 0.34133 0.34148 0.34180 0.34218 0.34233 0.34252 0.34273 0.34300 0.34353 0.34375 0.34419 0.34993 0.35581 0.37321 0.37754 0.38341 0.40128 0.42934 RFO step: Lambda=-6.08018924D-08. 1 2 3 0.00205078 0.00000231 0.00000000 0.00000135 0.00000007 0.00000007 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 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 A103 A104 A105 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 2.80924 2.78963 2.81194 2.77377 2.70260 2.79729 2.94419 2.92886 2.91395 2.09787 2.93255 2.10156 2.92361 2.08811 2.09626 2.11115 2.92627 2.92575 2.09567 2.91184 2.09349 2.09197 2.10618 2.08383 2.09214 2.08697 2.08936 2.08314 2.08994 2.09379 2.90912 2.10390 2.10522 2.90411 2.10355 2.09247 2.92005 2.92335 2.09573 2.92360 2.92062 2.09624 2.08968 2.09373 2.08547 2.09077 2.08866 2.09266 2.09235 2.09098 2.08831 2.08480 2.09264 2.08970 1.93313 1.99077 1.99163 1.99369 2.01681 1.84383 1.91003 1.87166 1.81146 1.86894 1.83636 1.90506 2.06505 1.88487 1.89885 1.93168 1.89902 1.92409 1.93546 1.90382 1.86885 1.87990 1.91229 1.86068 1.90370 1.93738 1.96749 1.97566 1.91359 1.87328 1.91383 1.90058 1.88439 1.92392 1.93245 1.91572 1.91236 1.89966 1.87892 1.93543 1.91373 1.83309 1.92262 1.95745 1.89921 1.93661 1.97009 1.91547 1.88753 1.87764 1.87313 1.92900 1.93316 1.93048 1.89730 1.89289 1.87967 1.89078 1.91014 1.93643 1.92847 1.91639 1.88191 1.88471 1.89873 1.90525 1.93481 1.94015 1.89957 1.94054 1.91693 1.86802 1.94588 1.89221 1.89794 1.91417 1.93870 1.87240 1.94570 1.89732 1.89350 1.93723 1.92976 1.92907 1.88213 1.89477 1.88940 1.94907 1.93160 1.93539 1.88294 1.88379 1.87848 1.93507 1.95078 1.92960 1.88481 1.87803 1.88299 1.93105 1.92952 1.93605 1.88455 1.89709 1.88403 -3.11600 1.09851 -1.03552 -1.06960 1.05738 3.09547 1.49843 -2.57311 -0.53786 -3.06891 1.11051 -0.96409 1.14236 -3.06664 -0.88852 3.13932 1.03817 -1.03247 1.28223 -0.78636 -2.95139 -2.76184 1.45275 -0.71227 -0.77051 -2.83910 1.27906 -3.03276 -0.90193 1.14260 0.95823 3.08905 -1.14960 -0.99603 1.13479 -3.10385 2.96946 0.91560 -1.24480 -1.03388 -3.08774 1.03505 0.95958 -1.09428 3.02851 -3.08144 1.05877 -0.98381 -0.99584 -3.13882 1.10179 1.16226 -0.98072 -3.02330 -0.92548 -3.04442 1.16680 -3.03481 1.12943 -0.94253 1.19434 -0.92460 -2.99656 -0.91379 1.20813 -2.98658 1.22906 -2.93221 -0.84374 -2.99578 -0.87386 1.21460 -0.94231 -3.04617 1.15426 -3.12151 1.05782 -1.02493 1.09328 -1.01058 -3.09333 0.97513 -1.14665 3.01837 3.10598 0.98420 -1.13396 -1.12684 3.03458 0.91641 1.10418 -3.01689 -0.95937 -3.08668 -0.92456 1.13296 -1.01305 1.14907 -3.07660 -3.01365 1.11087 -0.95587 -0.93527 -3.09393 1.12252 1.18004 -0.97863 -3.04536 -3.07540 1.11980 -0.97199 1.06223 -1.02576 -3.11755 -1.02650 -3.11449 1.07690 1.03185 3.12990 -1.06986 -3.09234 -0.99429 1.08914 -1.00700 1.09105 -3.10871 -1.06743 1.03651 3.13439 1.08713 -3.09212 -0.99424 -3.10964 -1.00570 1.09218 -0.96866 1.11821 -3.07553 -3.10921 -1.02234 1.06711 1.08530 -3.11102 -1.02157 -0.00003 0.00001 0.00000 0.00002 0.00008 0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00001 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-0.00005 0.00005 0.00006 -0.00014 -0.00004 -0.00003 0.00009 -0.00001 -0.00003 0.00011 -0.00002 -0.00001 -0.00003 0.00001 0.00004 -0.00001 0.00000 0.00000 -0.00003 0.00001 -0.00009 -0.00011 -0.00001 0.00016 0.00005 0.00006 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00005 0.00005 -0.00002 -0.00004 -0.00004 0.00000 -0.00008 -0.00003 -0.00008 0.00011 0.00009 -0.00001 -0.00037 -0.00036 -0.00050 -0.00022 -0.00040 -0.00037 -0.00023 -0.00032 -0.00020 -0.00203 -0.00219 -0.00208 -0.00034 -0.00020 -0.00030 -0.00038 -0.00039 -0.00046 0.00042 0.00045 0.00047 0.00057 0.00061 0.00063 0.00045 0.00048 0.00050 -0.00036 -0.00036 -0.00031 -0.00024 -0.00024 -0.00019 -0.00031 -0.00031 -0.00026 0.00038 0.00026 0.00050 0.00046 0.00034 0.00058 0.00047 0.00035 0.00059 0.00034 0.00036 0.00040 0.00039 0.00041 0.00044 0.00027 0.00029 0.00032 -0.00015 -0.00004 -0.00018 -0.00003 0.00009 -0.00005 0.00000 0.00012 -0.00003 -0.00027 -0.00024 -0.00021 -0.00029 -0.00026 -0.00023 -0.00040 -0.00038 -0.00035 -0.00025 -0.00044 -0.00043 -0.00034 -0.00054 -0.00052 -0.00021 -0.00041 -0.00039 0.00049 0.00057 0.00067 0.00042 0.00050 0.00060 0.00044 0.00052 0.00063 -0.00111 -0.00116 -0.00115 -0.00098 -0.00103 -0.00103 -0.00103 -0.00109 -0.00108 -0.00093 -0.00096 -0.00094 -0.00085 -0.00088 -0.00086 -0.00077 -0.00081 -0.00078 0.00030 0.00037 0.00044 0.00037 0.00043 0.00051 0.00043 0.00049 0.00057 -0.00001 0.00002 -0.00001 -0.00006 -0.00003 -0.00006 -0.00011 -0.00008 -0.00011 0.00065 0.00066 0.00068 0.00070 0.00072 0.00074 0.00066 0.00067 0.00069 0.00038 0.00045 0.00037 0.00035 0.00042 0.00033 0.00037 0.00044 0.00036 2.80913 2.78960 2.81188 2.77382 2.70280 2.79735 2.94430 2.92882 2.91398 2.09786 2.93252 2.10154 2.92365 2.08811 2.09625 2.11109 2.92630 2.92584 2.09565 2.91186 2.09347 2.09195 2.10623 2.08382 2.09216 2.08698 2.08936 2.08311 2.08995 2.09382 2.90913 2.10394 2.10523 2.90409 2.10357 2.09245 2.92010 2.92340 2.09569 2.92365 2.92064 2.09623 2.08966 2.09373 2.08543 2.09076 2.08867 2.09266 2.09237 2.09097 2.08832 2.08477 2.09264 2.08972 1.93309 1.99074 1.99156 1.99375 2.01651 1.84388 1.91029 1.87158 1.81145 1.86905 1.83632 1.90510 2.06494 1.88478 1.89896 1.93159 1.89891 1.92432 1.93556 1.90371 1.86883 1.87999 1.91241 1.86068 1.90359 1.93723 1.96756 1.97579 1.91353 1.87335 1.91377 1.90051 1.88435 1.92378 1.93249 1.91583 1.91232 1.89965 1.87896 1.93543 1.91375 1.83321 1.92247 1.95751 1.89918 1.93662 1.97014 1.91542 1.88752 1.87761 1.87316 1.92900 1.93317 1.93042 1.89745 1.89278 1.87968 1.89089 1.91015 1.93634 1.92855 1.91634 1.88186 1.88476 1.89879 1.90511 1.93477 1.94012 1.89966 1.94053 1.91690 1.86813 1.94586 1.89220 1.89791 1.91417 1.93874 1.87239 1.94570 1.89732 1.89346 1.93725 1.92967 1.92895 1.88211 1.89493 1.88945 1.94913 1.93160 1.93536 1.88294 1.88378 1.87847 1.93512 1.95083 1.92958 1.88477 1.87799 1.88298 1.93097 1.92949 1.93598 1.88466 1.89718 1.88402 -3.11637 1.09815 -1.03603 -1.06983 1.05698 3.09510 1.49820 -2.57343 -0.53806 -3.07093 1.10832 -0.96617 1.14203 -3.06684 -0.88882 3.13895 1.03778 -1.03293 1.28264 -0.78591 -2.95091 -2.76127 1.45336 -0.71164 -0.77007 -2.83862 1.27956 -3.03312 -0.90229 1.14229 0.95799 3.08881 -1.14979 -0.99634 1.13448 -3.10412 2.96984 0.91586 -1.24430 -1.03342 -3.08740 1.03563 0.96004 -1.09393 3.02909 -3.08110 1.05913 -0.98341 -0.99545 -3.13841 1.10223 1.16252 -0.98044 -3.02298 -0.92563 -3.04446 1.16662 -3.03484 1.12952 -0.94258 1.19434 -0.92448 -2.99659 -0.91405 1.20789 -2.98680 1.22877 -2.93247 -0.84397 -2.99619 -0.87424 1.21425 -0.94256 -3.04661 1.15384 -3.12185 1.05728 -1.02546 1.09306 -1.01099 -3.09372 0.97561 -1.14608 3.01905 3.10639 0.98470 -1.13335 -1.12639 3.03510 0.91704 1.10307 -3.01806 -0.96053 -3.08765 -0.92559 1.13193 -1.01408 1.14798 -3.07768 -3.01458 1.10991 -0.95680 -0.93611 -3.09481 1.12167 1.17926 -0.97943 -3.04614 -3.07509 1.12017 -0.97155 1.06259 -1.02533 -3.11705 -1.02608 -3.11400 1.07747 1.03184 3.12992 -1.06987 -3.09240 -0.99432 1.08908 -1.00711 1.09097 -3.10882 -1.06678 1.03717 3.13507 1.08783 -3.09140 -0.99350 -3.10898 -1.00503 1.09287 -0.96827 1.11866 -3.07515 -3.10886 -1.02192 1.06744 1.08567 -3.11058 -1.02121 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000009 0.009415 0.002051 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.509338e-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 R49 R50 R51 R52 R53 R54 1 1 2 2 3 3 4 4 4 4 5 5 6 6 6 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 7 10 5 13 7 14 5 6 7 21 8 22 9 23 24 25 11 12 26 10 27 28 29 30 31 32 33 34 35 36 15 37 38 16 39 40 17 18 41 19 20 42 43 44 45 46 47 48 49 50 51 52 53 54 1.4866 1.4762 1.488 1.4678 1.4302 1.4803 1.558 1.5499 1.542 1.1101 1.5518 1.1121 1.5471 1.105 1.1093 1.1172 1.5485 1.5482 1.109 1.5409 1.1078 1.107 1.1145 1.1027 1.1071 1.1044 1.1056 1.1024 1.106 1.108 1.5394 1.1133 1.114 1.5368 1.1131 1.1073 1.5452 1.547 1.109 1.5471 1.5455 1.1093 1.1058 1.108 1.1036 1.1064 1.1053 1.1074 1.1072 1.1065 1.1051 1.1032 1.1074 1.1058 -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 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 A103 A104 A105 7 5 7 5 5 5 6 6 7 2 2 2 4 4 8 4 4 4 9 9 23 1 1 1 3 3 4 5 5 5 11 11 12 6 6 6 10 10 27 1 1 1 9 9 29 8 8 8 31 31 32 8 8 8 34 34 35 2 2 2 15 15 37 3 3 3 16 16 39 13 13 13 17 17 18 14 14 14 19 19 20 15 15 15 43 43 44 15 15 15 46 46 47 16 16 16 49 49 50 16 16 16 52 52 53 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 10 13 14 6 7 21 7 21 21 4 8 22 8 22 22 9 23 24 23 24 24 3 4 25 4 25 25 11 12 26 12 26 26 10 27 28 27 28 28 9 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 15 37 38 37 38 38 16 39 40 39 40 40 17 18 41 18 41 41 19 20 42 20 42 42 43 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 52 53 54 53 54 54 110.7602 114.0627 114.1122 114.2299 115.5544 105.6437 109.4368 107.2383 103.7891 107.0825 105.2155 109.152 118.3186 107.9953 108.7964 110.6769 108.8058 110.2421 110.8938 109.0808 107.0771 107.7102 109.5661 106.6091 109.0739 111.0038 112.7291 113.1967 109.6405 107.3309 109.6543 108.8949 107.9674 110.2326 110.7212 109.7625 109.57 108.8423 107.6542 110.892 109.6488 105.0281 110.1578 112.1536 108.8169 110.9595 112.878 109.7482 108.1475 107.5808 107.3227 110.5237 110.762 110.6082 108.7072 108.4546 107.6972 108.3338 109.443 110.9492 110.4934 109.8013 107.8255 107.986 108.7894 109.1626 110.8564 111.1624 108.8372 111.1849 109.8319 107.0296 111.491 108.4158 108.744 109.6737 111.0795 107.2808 111.4805 108.7084 108.4894 110.9953 110.567 110.5274 107.8378 108.5621 108.2548 111.6736 110.6728 110.8894 107.8848 107.9332 107.6289 110.8714 111.7714 110.5577 107.9916 107.6033 107.8872 110.6411 110.5535 110.9276 107.9769 108.6952 107.9468 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 10 10 10 7 7 7 13 13 13 5 5 5 14 14 14 7 7 7 6 6 6 7 7 7 21 21 21 5 5 5 7 7 7 21 21 21 5 5 5 6 6 6 21 21 21 2 2 2 4 4 4 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 12 12 12 26 26 26 5 5 5 11 11 11 26 26 26 6 6 6 27 27 27 28 28 28 2 2 2 37 37 37 38 38 38 3 3 3 39 39 39 40 40 40 13 13 13 18 18 18 41 41 41 13 13 13 17 17 17 41 41 41 14 14 14 20 20 20 42 42 42 14 14 14 19 19 19 42 42 1 1 1 1 1 1 2 2 2 2 2 2 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 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 7 7 7 10 10 10 5 5 5 13 13 13 7 7 7 14 14 14 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 3 4 25 9 29 30 4 8 22 15 37 38 1 4 25 16 39 40 2 8 22 2 8 22 2 8 22 9 23 24 9 23 24 9 23 24 1 3 25 1 3 25 1 3 25 11 12 26 11 12 26 11 12 26 10 27 28 10 27 28 10 27 28 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 1 29 30 1 29 30 1 29 30 17 18 41 17 18 41 17 18 41 19 20 42 19 20 42 19 20 42 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 51 52 53 54 52 53 54 52 53 -178.5336 62.9399 -59.331 -61.2838 60.5831 177.3572 85.8538 -147.4281 -30.8168 -175.8353 63.6273 -55.2381 65.4526 -175.7055 -50.9084 179.87 59.4827 -59.1564 73.4662 -45.0551 -169.1021 -158.242 83.2367 -40.8103 -44.1471 -162.6684 73.2847 -173.7642 -51.6769 65.4664 54.9024 176.9897 -65.8669 -57.0684 65.0189 -177.8377 170.1373 52.4599 -71.3218 -59.2369 -176.9143 59.304 54.9797 -62.6978 173.5206 -176.5537 60.6629 -56.3684 -57.0574 -179.8409 63.1279 66.5923 -56.1912 -173.2224 -53.0261 -174.4324 66.8527 -173.8819 64.7118 -54.0031 68.4307 -52.9756 -171.6905 -52.3561 69.221 -171.1187 70.4197 -168.0031 -48.3428 -171.6458 -50.0686 69.5916 -53.9906 -174.5328 66.1344 -178.8493 60.6084 -58.7244 62.6402 -57.902 -177.2348 55.8706 -65.6981 172.9401 177.9594 56.3907 -64.971 -64.5629 173.8683 52.5066 63.2647 -172.8552 -54.9681 -176.8535 -52.9734 64.9137 -58.0434 65.8367 -176.2762 -172.6696 63.6479 -54.7671 -53.5868 -177.2693 64.3157 67.6112 -56.0713 -174.4863 -176.2074 64.1598 -55.6912 60.8612 -58.7717 -178.6226 -58.8143 -178.4472 61.7019 59.1205 179.3301 -61.2983 -177.1781 -56.9685 62.4032 -57.697 62.5126 -178.1157 -61.1592 59.3877 179.5874 62.2879 -177.1652 -56.9655 -178.1693 -57.6223 62.5773 -55.5 64.0688 -176.2147 -178.1444 -58.5756 61.1409 62.183 -178.2482 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.18009999999987 AuxInfo=1/0/N:17,18,19,20,11,12,9,6,10,13,14,15,16,8,4,5,7,1,2,3/E:(1,2)(3,4)(5,6)/rA:54OOOCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s1s3s4;s5;s6;s1s9;s8;s8;s2;s3;s13;s14;s15;s15;s16;s16;s4;s5;s6;s6;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3224181 0.2082670 0.1854724 -9.93155 -9.92403 -9.92372 -9.89507 -9.89319 -9.89307 -9.89298 -9.89258 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-0.00451 0.06658 -0.23805 0.37156 -0.11692 -0.91587 -0.30400 0.35351 -0.31223 -0.02697 0.49837 0.42940 -0.16840 0.25575 -0.02984 -0.75102 -0.51992 -0.31246 0.54101 0.14413 0.05010 -0.03020 0.43100 -0.88510 1.57120 0.27062 0.44411 -0.15115 -0.48709 0.05015 0.22193 -0.52233 -0.31327 -0.07165 0.30609 -0.05948 0.42767 -0.43302 -0.79235 -0.42041 0.49081 -0.08166 -0.13059 0.34268 0.52486 0.09517 0.20271 0.05197 0.01417 0.21331 0.18882 -0.11284 -0.11146 -0.13346 -0.29424 -0.01156 0.02586 -0.05586 -0.00290 0.01899 0.00260 -0.01351 -0.01852 -0.07113 -0.10520 0.01764 -0.02891 0.02867 0.06376 0.01259 -0.00011 -0.01911 -0.00815 -0.00370 0.02568 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 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 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 1 0.3796 -0.9367 -0.2283 1.0362 -127.4702 -119.5986 -127.6632 -0.8124 -4.1144 -1.0345 -2.5595 5.3121 -2.7526 -0.8124 -4.1144 -1.0345 5.6182 -11.2583 10.6238 -0.5200 9.0538 7.3148 0.3255 -4.6249 6.7137 1.0122 -5017.0298 -2695.8516 -2093.7743 8.4470 -229.4329 46.7813 -140.5510 -215.8628 -115.8031 -1306.8767 -1195.9854 -781.8656 -30.7725 -59.8308 10.3575 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.18009999999987 AuxInfo=1/0/N:17,18,19,20,11,12,9,6,10,13,14,15,16,8,4,5,7,1,2,3/E:(1,2)(3,4)(5,6)/rA:54OOOCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s1s3s4;s5;s6;s1s9;s8;s8;s2;s3;s13;s14;s15;s15;s16;s16;s4;s5;s6;s6;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3269682 0.1925591 0.1736638 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= 261 261 261 261 261 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 17766 NPrTT= 87258 LenC2= 15825 LenP2D= 48300. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.66D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 257 257 257 257 257 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -892.129445575868 -892.285405916900 -0.155960341032 -892.635694268464 -0.350288351564 -892.640075786768 -0.004381518303 -892.646407045938 -0.006331259170 -892.646529797761 -0.000122751823 -892.646537137323 -0.000007339562 -892.646779348441 -0.000242211118 -892.646780398549 -0.000001050108 -892.646780333958 0.000000064591 -892.646780602011 -0.000000268054 -892.646780606563 -0.000000004552 -892.646780606944 -0.000000000382 -892.646780606941 0.000000000004 -892.646780606967 -0.000000000026 -892.646780607 15 8.888085117051e+02 -5.661187428383e+03 2.089137761224e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644847. IVT= 237346 IEndB= 237346 NGot= 939524096 MDV= 289611670 LenX= 289611670 LenY= 289539405 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.49361938e-01 -3.68518446e-01 -8.98340240e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007272508 0.007129107 0.008135978 -0.008806498 -0.003854874 0.002127746 -0.007546082 0.005726755 -0.007734758 0.003940501 -0.001173631 -0.002059243 -0.003076587 -0.006264736 -0.005402277 -0.010494251 0.000007049 -0.001780638 -0.003863083 0.013286865 0.011276145 0.003381940 -0.000733287 0.001834722 -0.004902192 -0.004625560 0.005676163 0.002874727 -0.006088987 0.011182963 0.000467560 -0.006833182 -0.001804320 -0.008766875 0.001722215 0.001798369 -0.013340318 -0.006257899 -0.003460509 -0.004903361 0.010543401 0.000288450 0.000285973 0.006596421 -0.003163835 0.004473156 -0.001936532 -0.005062929 -0.000447436 -0.006321624 -0.001112066 -0.005298133 0.001431611 0.000548400 0.001550623 0.004826797 -0.001458919 -0.007729891 -0.000298200 0.001980848 0.007186448 -0.007137098 -0.006783215 0.000651473 -0.002280500 -0.001010606 0.001610111 -0.000175970 -0.000247252 0.002311448 -0.001648765 0.000235309 -0.000643914 -0.001830514 -0.001847796 0.003904642 0.005296614 -0.000436944 0.000781074 -0.002495038 -0.000309300 0.001791924 0.000981527 -0.000711138 -0.001849775 -0.008022985 -0.002182627 -0.003346010 -0.007167475 -0.001185312 0.004065253 0.005828699 -0.000969784 0.000790895 -0.004348072 0.000062328 -0.001461184 -0.003665166 -0.005250430 -0.001512305 -0.000008730 0.000554810 -0.000710858 -0.005317963 -0.006364860 0.007308548 0.004975201 -0.002300363 0.000097527 0.008315407 -0.000507053 0.002353692 0.003668908 0.004991577 0.006159408 -0.001629580 -0.004857769 0.004533582 0.000875105 0.000445361 0.007051897 0.004232698 0.002987915 0.005007598 -0.005511634 0.003930674 -0.006915258 -0.000111516 0.002676783 0.005003924 0.005337274 0.004256956 0.001109348 -0.004810900 -0.000596282 0.000041074 0.003083633 -0.006565347 -0.005826454 0.000458333 0.003269989 0.005799138 0.003011957 0.004157137 0.004056156 -0.004169363 0.004854809 0.000971422 -0.002747357 -0.006938020 0.001319805 0.006434205 0.000518116 -0.003917906 -0.000696584 0.000938713 0.006437108 -0.003419858 0.003739855 0.000767890 0.007813797 -0.000366525 0.013340318 0.004692717 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -892.663864928698 -892.663888304443 -0.000023375744 -892.663888028395 0.000000276047 -892.663888423428 -0.000000395032 -892.663888428622 -0.000000005195 -892.663888430138 -0.000000001516 -892.663888430188 -0.000000000050 -892.663888430162 0.000000000026 -892.663888430 8 8.879661019319e+02 -5.601040129035e+03 2.059572609617e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644847. IVT= 237346 IEndB= 237346 NGot= 939524096 MDV= 289611670 LenX= 289611670 LenY= 289539405 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.762929 -18.753576 -18.745124 -9.985617 -9.938914 -9.935058 -9.932088 -9.927355 -9.899045 -9.896547 -9.895814 -9.895557 -9.893859 -9.891486 -9.881838 -9.881202 -9.878902 -9.870254 -9.870222 -9.869186 -0.958650 -0.914035 -0.903610 -0.740421 -0.722880 -0.715044 -0.705521 -0.680871 -0.622541 -0.610347 -0.606570 -0.605340 -0.604072 -0.582721 -0.556425 -0.541530 -0.516444 -0.498916 -0.493905 -0.483884 -0.450990 -0.439914 -0.433908 -0.417439 -0.409943 -0.406458 -0.400218 -0.395006 -0.384461 -0.381099 -0.370462 -0.367200 -0.363517 -0.358310 -0.355866 -0.340672 -0.336410 -0.332643 -0.329510 -0.328092 -0.326030 -0.321428 -0.317929 -0.302553 -0.293823 -0.291053 -0.290373 -0.288229 -0.286809 -0.281111 -0.279984 -0.275804 -0.272139 -0.268801 -0.263211 -0.257951 -0.243921 -0.213758 -0.202251 -0.187146 0.055722 0.061570 0.070369 0.076326 0.084456 0.086966 0.095205 0.100222 0.108405 0.115049 0.117916 0.121400 0.123830 0.125545 0.127584 0.130410 0.132589 0.143193 0.146055 0.149248 0.150000 0.151431 0.155838 0.159274 0.162995 0.166434 0.169920 0.170495 0.175422 0.177650 0.180711 0.181974 0.185160 0.190266 0.191853 0.194044 0.197298 0.200526 0.205578 0.206617 0.209906 0.212448 0.220052 0.220808 0.222345 0.225943 0.231671 0.237893 0.238415 0.242054 0.252005 0.260977 0.263201 0.278111 0.279522 0.284113 0.287120 0.293886 0.295613 0.297620 0.304051 0.310725 0.313583 0.315402 0.322237 0.331420 0.334392 0.337447 0.343219 0.353270 0.357012 0.362211 0.367903 0.375713 0.378771 0.385792 0.389563 0.397545 0.402154 0.408226 0.419546 0.427150 0.429532 0.441875 0.445199 0.449218 0.469085 0.474024 0.480553 0.486536 0.490073 0.496066 0.497202 0.503406 0.519640 0.533387 0.537910 0.555769 0.575553 0.591250 0.608966 0.624105 0.671667 0.693515 0.707498 0.736640 0.801365 0.834768 0.851520 0.861540 0.874873 0.888026 0.896665 0.910379 0.915499 0.924854 0.934408 0.944130 0.957683 0.958659 0.960585 0.979977 0.991015 0.996355 1.009418 1.035829 1.038731 1.049178 1.050848 1.057781 1.059967 1.065383 1.071152 1.091600 1.095775 1.096231 1.100646 1.115808 1.125060 1.132574 1.133134 1.140970 1.147099 1.155697 1.164666 1.173676 1.188860 1.207178 1.209688 1.215102 1.222803 1.240546 1.250379 1.252690 1.268579 1.276459 1.314115 1.333782 1.345153 1.353289 1.393912 1.406358 1.430583 1.486337 1.551277 1.760490 1.799011 1.873047 22.442211 22.497545 22.506189 22.541019 22.564856 22.599411 22.605740 22.617373 22.637429 22.640506 22.649606 22.661605 22.672344 22.675777 22.687679 22.700921 22.731094 41.564092 41.578710 41.597138 29.116515 29.117097 29.117652 15.959901 15.959269 15.959199 15.958522 15.958770 15.959241 15.955570 15.958690 15.959275 15.957295 15.957195 15.957260 15.956792 15.957275 15.957192 15.957225 15.956666 2.369123 2.437227 2.584909 1.436697 1.403541 1.437042 1.422075 1.554939 1.556838 1.517918 1.353773 1.343357 1.398481 1.574672 1.654875 1.561973 1.237806 1.315418 1.297637 1.284302 1.459731 1.416836 1.142764 1.399228 1.020280 1.014241 1.067044 1.134645 1.099357 1.096378 1.102862 1.153400 1.134736 1.206978 1.125549 1.119690 1.123848 1.107089 1.231631 1.083254 1.078911 1.183839 1.305273 1.387844 1.240975 1.236377 1.437113 1.282798 1.343177 1.286938 1.250226 1.225445 1.450345 1.598826 1.725141 1.763597 1.902319 2.222673 2.178870 2.263622 1.761711 1.904001 1.667687 1.192790 1.361185 1.287239 1.223621 1.107002 1.254694 1.111947 1.136697 1.127221 1.156217 1.143692 1.184606 1.165123 1.133245 1.125592 1.386342 1.251750 1.231904 1.320480 1.604152 1.081649 1.229344 1.039217 1.216777 1.246227 1.287570 1.303860 1.220458 1.367248 1.451988 1.239610 1.237051 1.328283 1.237192 1.122288 1.134829 1.289311 1.246307 1.325937 1.355321 1.294238 1.577106 1.328070 1.461117 1.481033 1.617228 1.549938 1.476025 1.574856 1.524354 1.721441 1.525523 1.515993 1.561664 1.361872 1.549804 1.818033 1.504530 1.513496 1.580399 1.432802 1.505360 1.590423 1.427935 1.642679 1.326883 1.674584 1.217376 1.497509 1.622024 1.586062 2.056217 1.992265 1.921601 2.005401 2.011027 1.633714 1.839928 2.198037 2.393215 2.172361 2.185114 2.103553 2.382632 2.261815 2.127187 2.235498 2.155797 2.158623 2.155467 1.998734 2.197622 2.139997 2.186383 1.756515 1.812028 2.030439 1.903695 2.099301 1.935112 1.939134 2.222431 2.154885 2.555031 2.758643 3.022067 2.850930 2.900793 2.851420 2.885117 2.960216 2.857119 2.831677 2.835781 3.019943 3.075691 3.007793 3.001327 2.960761 2.941163 2.864807 2.905350 2.808967 2.748294 2.648728 2.708256 2.774098 2.776003 2.869079 2.676315 2.739561 2.746481 2.860890 2.737602 2.709672 2.653302 2.670327 2.633006 2.682571 2.702810 2.682006 2.728924 2.666343 2.819268 2.736915 2.807815 2.753747 2.786867 2.755736 2.644754 2.734140 2.713063 2.923690 2.912270 2.736875 2.878128 2.839181 3.036450 2.997962 3.067963 3.029432 3.214036 5.356493 5.260349 5.234290 57.408911 57.408318 57.410694 57.408542 57.407912 57.398898 57.399177 57.399176 57.396380 57.396814 57.398111 57.398533 57.377761 57.378013 57.378767 57.373326 57.397047 105.841625 105.844261 105.844743 8.879661019319D+02 PT5793.500S Fri Dec 1 03:00:22 2017 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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|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 1.13233 0.85937 0.94146 0.89560 1.25477 1.08239 1.10381 0.44117 0.24618 0.29140 1.13232 0.85941 0.93510 0.93538 1.07553 1.06210 1.29964 0.31025 0.24913 0.43161 1.13232 0.85937 0.93958 0.91275 1.02226 1.07310 1.34557 0.22436 0.29191 0.47788 1.17428 0.81391 0.72241 0.59048 0.85402 0.88706 0.89783 0.01517 0.04209 0.06217 1.17444 0.81392 0.73802 0.61041 0.75780 0.90050 0.88930 0.01930 0.09378 0.02543 1.17424 0.81417 0.71810 0.64756 0.91775 0.87846 0.88098 0.24826 0.11501 0.10713 1.17450 0.81389 0.75576 0.55264 0.91401 0.76930 0.81596 0.07664 0.05748 0.10973 1.17432 0.81409 0.72496 0.56200 0.87524 0.88221 0.86216 0.06309 0.09313 0.03962 1.17426 0.81420 0.72309 0.62401 0.86564 0.92067 0.88908 0.06329 0.19966 0.13879 1.17439 0.81419 0.74707 0.59365 0.88353 0.76503 0.95087 0.10202 0.09499 0.19969 1.17422 0.81428 0.72457 0.69426 0.88938 0.91472 0.91965 0.15886 0.23093 0.22022 1.17422 0.81426 0.72452 0.69881 0.92549 0.90532 0.89070 0.23864 0.19560 0.18262 1.17442 0.81408 0.74816 0.62104 0.92837 0.74928 0.91242 0.10843 0.05682 0.17562 1.17442 0.81408 0.74812 0.62167 0.69507 0.92530 0.96940 0.03784 0.07948 0.18368 1.17433 0.81416 0.72850 0.53188 0.86632 0.86977 0.87916 0.09492 0.03033 0.05490 1.17433 0.81416 0.72755 0.53632 0.88080 0.85241 0.88330 0.05288 0.06253 0.06352 1.17423 0.81429 0.72673 0.68617 0.92171 0.91788 0.88018 0.23409 0.21478 0.15406 1.17423 0.81431 0.72588 0.68536 0.91927 0.87929 0.92238 0.23046 0.14181 0.23616 1.17423 0.81431 0.72592 0.68614 0.88036 0.92184 0.91799 0.14640 0.23786 0.22714 1.17423 0.81431 0.72746 0.67976 0.93021 0.91579 0.87443 0.24059 0.21808 0.14330 0.50498 0.27022 0.51376 0.26777 0.51166 0.24264 0.51639 0.27177 0.52242 0.27593 0.51387 0.25970 0.51264 0.28431 0.51137 0.27664 0.51845 0.29767 0.51631 0.26696 0.51420 0.26962 0.52026 0.27084 0.51484 0.26490 0.50872 0.23425 0.51631 0.27083 0.51604 0.28242 0.52005 0.28292 0.51890 0.28491 0.52122 0.30051 0.51311 0.25889 0.50894 0.27597 0.50935 0.28331 0.51599 0.26741 0.51513 0.27858 0.51374 0.25030 0.51577 0.26575 0.51496 0.26678 0.51483 0.27465 0.51473 0.27350 0.51612 0.26730 0.51488 0.26557 0.51154 0.24726 0.51506 0.27939 0.51642 0.27199 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 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0.50909 0.24661 0.50984 0.29011 0.51160 0.28344 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 O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.247558 -0.310595 -0.286447 -0.041956 -0.012590 -0.480948 -0.031679 -0.090715 -0.407441 -0.317217 -0.729681 -0.732093 -0.244832 -0.226295 -0.079260 -0.081226 -0.694717 -0.702816 -0.702481 -0.691895 0.220961 0.205419 0.246162 0.198196 0.174177 0.223112 0.199323 0.214908 0.177881 0.220054 0.216216 0.205665 0.216027 0.251256 0.208357 0.196689 0.187385 0.176252 0.177219 0.217184 0.209230 0.203996 0.207676 0.194826 0.240272 0.212089 0.218561 0.205867 0.207625 0.210500 0.220044 0.244304 0.200045 0.204964 0.00000 3.12980132e-01 -3.84638873e-01 -2.20715504e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7955 -0.9777 -0.5610 1.3796 -126.0217 -118.6305 -128.3275 -1.8587 -4.6078 -1.5031 -1.6951 5.6961 -4.0010 -1.8587 -4.6078 -1.5031 16.8217 -15.8826 0.5256 2.0074 15.5336 0.7061 -1.0112 -7.1571 5.5713 -0.8212 -5624.1498 -2682.8082 -1953.1901 14.9778 -103.2767 47.7171 -84.9614 -91.6761 -29.0282 -1386.2613 -1292.6226 -761.6211 -4.7995 -21.7435 15.5701 0 -892.6638884 3.658E-9 1.687E-5 -1.2602703,4.2348826,-2.9746123,-1.3819086,-3.425821,-1.117553 C01 [X(C17H34O3)] 0.3129801 -0.3846389 -0.2207155 @ -0.000011916 0.000011482 -0.000028547 0.000006475 -0.000036498 0.000015538 0.000007805 0.000077120 -0.000018026 -0.000012576 -0.000030859 0.000037582 -0.000003081 0.000056976 -0.000051802 0.000008997 0.000015590 -0.000029597 0.000004353 -0.000087412 0.000051147 0.000001236 -0.000015798 0.000043661 -0.000018235 -0.000008777 0.000012737 0.000013183 0.000024283 0.000020474 -0.000006361 -0.000014604 -0.000009587 -0.000032230 -0.000008163 -0.000026798 -0.000020970 0.000018850 -0.000008800 0.000012799 -0.000015272 -0.000010823 0.000020968 -0.000016644 -0.000020265 -0.000022011 -0.000010376 0.000004333 -0.000027021 -0.000025298 0.000000735 0.000007926 0.000014263 0.000001434 0.000009800 -0.000010906 -0.000006477 -0.000022945 0.000009813 0.000012943 -0.000002846 -0.000006735 -0.000005526 0.000001288 -0.000012191 0.000012306 -0.000006225 0.000009022 -0.000006976 -0.000006066 -0.000012667 0.000010540 -0.000000641 0.000021232 0.000004768 0.000003495 0.000004962 -0.000009760 -0.000000188 0.000002847 0.000003538 0.000004837 -0.000001414 -0.000000064 -0.000005062 -0.000012341 -0.000014341 -0.000000405 -0.000014367 -0.000006938 0.000005079 0.000001374 -0.000000376 0.000000230 -0.000004927 0.000007236 -0.000001601 0.000002283 0.000000839 0.000012871 0.000008676 0.000006448 0.000009358 -0.000001434 0.000001524 0.000002798 0.000013320 0.000003152 0.000013403 0.000012051 -0.000004733 -0.000000389 -0.000008146 0.000002450 0.000003712 0.000003339 -0.000009052 -0.000010534 0.000011923 0.000001886 -0.000004444 0.000006936 0.000016776 0.000007270 -0.000001838 0.000006248 0.000006797 0.000008303 0.000002946 -0.000002354 0.000008084 0.000002395 0.000010713 0.000013849 -0.000003560 0.000000394 0.000004630 0.000001616 -0.000002229 0.000005740 -0.000000530 0.000001809 0.000001625 0.000001354 0.000008314 -0.000005056 0.000001223 0.000005284 0.000000626 0.000001725 0.000004322 0.000001214 0.000001741 0.000006018 -0.000007793 -0.000007983 0.000007832 -0.000001476 -0.000003816 0.000010965 0.000000575 -0.000006917 252.18009999999987 AuxInfo=1/0/N:17,18,19,20,11,12,9,6,10,13,14,15,16,8,4,5,7,1,2,3/E:(1,2)(3,4)(5,6)/rA:54OOOCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s1s3s4;s5;s6;s1s9;s8;s8;s2;s3;s13;s14;s15;s15;s16;s16;s4;s5;s6;s6;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000222120 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C17H34O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 252.18009999999987 0 1 AuxInfo=1/0/N:17,18,19,20,11,12,9,6,10,13,14,15,16,8,4,5,7,1,2,3/E:(1,2)(3,4)(5,6)/rA:54OOOCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s1s3s4;s5;s6;s1s9;s8;s8;s2;s3;s13;s14;s15;s15;s16;s16;s4;s5;s6;s6;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26693.inp" -scrdir="/scratch/" chk=000222120-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 000222120 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (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| 0.000478 0.000085 0.041537 0.012621 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.021393e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1760.8375267822 268 616 268 80 80 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 54 54 54 1.00e+00 60 F C17H34O3 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 0 252.18009999999987 AuxInfo=1/0/N:17,18,19,20,11,12,9,6,10,13,14,15,16,8,4,5,7,1,2,3/E:(1,2)(3,4)(5,6)/rA:54OOOCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s1s3s4;s5;s6;s1s9;s8;s8;s2;s3;s13;s14;s15;s15;s16;s16;s4;s5;s6;s6;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3269681 0.1925591 0.1736638 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= 17766 NPrTT= 87258 LenC2= 15825 LenP2D= 48300. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.66D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 260 260 261 261 261 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -892.172268466223 -892.319030564307 -0.146762098083 -892.651918288339 -0.332887724033 -892.656108244566 -0.004189956226 -892.663673932555 -0.007565687990 -892.663808745680 -0.000134813125 -892.663817813199 -0.000009067518 -892.664005044891 -0.000187231692 -892.664005501159 -0.000000456268 -892.664005543162 -0.000000042003 -892.664005685011 -0.000000141849 -892.664005691790 -0.000000006779 -892.664005692143 -0.000000000353 -892.664005692152 -0.000000000009 -892.664005692134 0.000000000018 -892.664005692 15 8.879655449386e+02 -5.601039671737e+03 2.059572594325e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645303. IVT= 237802 IEndB= 237802 NGot= 939524096 MDV= 289611214 LenX= 289611214 LenY= 289538949 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= 36046 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= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 939523284 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659423011. 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 1.62D+02 1.72D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 2.05D+01 4.39D-01. 162 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 3.89D-02 1.29D-02. 162 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 6.30D-06 1.58D-04. 63 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 2.30D-10 8.23D-07. 3 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 8.09D-15 6.31D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 714 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.128 1.864 195.429 -4.602 4.247 185.384 295.188 -0.795 300.694 -0.957 3.095 291.000 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6049.800S Fri Dec 1 03:25:53 2017 -18.76295 -18.75360 -18.74509 -9.98563 -9.93893 -9.93505 -9.93210 -9.92735 -9.89905 -9.89656 -9.89581 -9.89556 -9.89387 -9.89150 -9.88184 -9.88120 -9.87890 -9.87025 -9.87022 -9.86918 -0.95866 -0.91402 -0.90363 -0.74042 -0.72288 -0.71505 -0.70552 -0.68086 -0.62254 -0.61035 -0.60657 -0.60534 -0.60407 -0.58272 -0.55643 -0.54153 -0.51644 -0.49892 -0.49390 -0.48388 -0.45101 -0.43991 -0.43391 -0.41745 -0.40994 -0.40646 -0.40022 -0.39500 -0.38446 -0.38110 -0.37046 -0.36719 -0.36351 -0.35831 -0.35586 -0.34067 -0.33641 -0.33264 -0.32951 -0.32809 -0.32603 -0.32143 -0.31793 -0.30255 -0.29382 -0.29105 -0.29037 -0.28823 -0.28681 -0.28111 -0.27998 -0.27580 -0.27214 -0.26880 -0.26321 -0.25795 -0.24391 -0.21377 -0.20225 -0.18713 0.05572 0.06157 0.07036 0.07635 0.08446 0.08697 0.09521 0.10021 0.10840 0.11505 0.11791 0.12140 0.12383 0.12554 0.12758 0.13042 0.13259 0.14319 0.14606 0.14925 0.15001 0.15143 0.15584 0.15928 0.16300 0.16645 0.16992 0.17050 0.17543 0.17765 0.18071 0.18198 0.18517 0.19027 0.19185 0.19405 0.19730 0.20053 0.20559 0.20662 0.20991 0.21245 0.22006 0.22081 0.22235 0.22594 0.23168 0.23789 0.23842 0.24205 0.25201 0.26098 0.26319 0.27812 0.27952 0.28412 0.28712 0.29388 0.29561 0.29762 0.30406 0.31073 0.31358 0.31541 0.32224 0.33143 0.33439 0.33744 0.34321 0.35328 0.35701 0.36220 0.36790 0.37572 0.37877 0.38581 0.38956 0.39754 0.40214 0.40820 0.41953 0.42713 0.42954 0.44184 0.44516 0.44919 0.46909 0.47401 0.48056 0.48654 0.49007 0.49607 0.49721 0.50342 0.51965 0.53340 0.53789 0.55578 0.57555 0.59119 0.60896 0.62407 0.67161 0.69351 0.70744 0.73662 0.80134 0.83475 0.85151 0.86153 0.87488 0.88801 0.89664 0.91038 0.91549 0.92484 0.93439 0.94413 0.95769 0.95866 0.96059 0.97998 0.99101 0.99635 1.00943 1.03584 1.03873 1.04918 1.05085 1.05778 1.05996 1.06539 1.07116 1.09160 1.09578 1.09623 1.10065 1.11581 1.12506 1.13257 1.13313 1.14097 1.14709 1.15569 1.16466 1.17368 1.18886 1.20718 1.20969 1.21510 1.22280 1.24053 1.25038 1.25268 1.26858 1.27647 1.31410 1.33377 1.34514 1.35329 1.39391 1.40636 1.43059 1.48633 1.55129 1.76048 1.79902 1.87301 22.44220 22.49755 22.50618 22.54102 22.56485 22.59941 22.60574 22.61737 22.63743 22.64050 22.64960 22.66160 22.67234 22.67578 22.68767 22.70092 22.73109 41.56407 41.57874 41.59713 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 O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.247460 -0.310816 -0.286436 -0.042924 -0.011853 -0.480811 -0.031531 -0.091209 -0.407140 -0.317464 -0.729598 -0.731985 -0.244564 -0.226542 -0.079389 -0.081107 -0.694610 -0.702815 -0.702462 -0.691862 0.221134 0.205330 0.246167 0.198252 0.174209 0.223217 0.199274 0.214871 0.177966 0.220067 0.216207 0.205682 0.216011 0.251254 0.208333 0.196670 0.187374 0.176201 0.177295 0.217203 0.209232 0.203968 0.207659 0.194811 0.240237 0.212096 0.218559 0.205874 0.207618 0.210493 0.220036 0.244302 0.200032 0.204947 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 O C C C C C C C C C C C C C C C C C -0.247460 -0.310816 -0.286436 0.178210 0.193477 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