Gaussian 09 GINC-KIMIK2034 CBGUSER 000066417 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 264.19079999999985 0 1 AuxInfo=1/0/N:14,16,20,12,18,10,8,19,11,17,21,15,7,6,5,13,9,4,3,2,1/CRV:3.3,5.3,8.3,10.3,11.3,12.3,16.3,20.1/rA:43OO1OCCCCCCCCCC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s1s4;s7s8;s5;s6;s2s9s11;s4;s7;s12;s15s16;s15;s17;s18;s3s19s20;s5;s6;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s16;s1;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11165.inp" -scrdir="/scratch/" chk=000066417.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000066417 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 14 14 14 15 15 16 16 16 17 18 18 19 19 20 20 9 39 13 21 43 5 8 9 14 6 11 22 7 12 23 10 15 24 10 25 26 13 27 28 29 13 30 31 16 32 33 34 35 36 17 18 17 37 38 19 20 40 21 41 21 42 1.4027 0.9722 1.2239 1.3603 0.9725 1.5486 1.5348 1.5457 1.5502 1.5296 1.5288 1.1035 1.5586 1.5303 1.0976 1.5518 1.5266 1.1012 1.5404 1.0979 1.0967 1.5261 1.0963 1.0968 1.0961 1.518 1.0925 1.0929 1.5257 1.0957 1.0977 1.0963 1.093 1.095 1.4123 1.4062 1.5092 1.0977 1.0968 1.4062 1.3967 1.0858 1.3917 1.0883 1.3888 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 21 5 5 5 8 8 9 4 4 4 6 6 11 5 5 5 7 7 12 6 6 6 10 10 15 4 4 4 10 10 25 1 1 1 4 4 13 7 7 7 8 8 28 5 5 5 13 13 30 6 6 6 16 16 32 2 2 9 4 4 4 34 34 35 7 7 17 12 12 12 17 17 37 15 15 16 15 15 20 17 17 21 18 18 21 3 3 19 1 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 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 39 43 8 9 14 9 14 14 6 11 22 11 22 22 7 12 23 12 23 23 10 15 24 15 24 24 10 25 26 25 26 26 4 13 27 13 27 27 8 28 29 28 29 29 13 30 31 30 31 31 16 32 33 32 33 33 9 11 11 34 35 36 35 36 36 17 18 18 17 37 38 37 38 38 16 19 19 20 40 40 21 41 41 21 42 42 19 20 20 107.5825 108.9471 107.829 100.2841 114.6352 114.2471 109.3938 110.3143 112.1511 104.3855 108.1745 118.8368 106.7652 106.0125 108.7514 112.5438 109.5038 108.9169 109.6418 107.4502 111.2494 111.2643 107.5328 115.0742 106.221 104.8912 111.9934 109.8809 110.623 108.3211 109.5809 106.2525 113.5072 112.9907 109.5451 100.8948 111.412 108.1648 113.5875 109.7531 110.2122 109.934 106.9397 106.1172 100.4723 111.9737 112.665 110.4795 109.8725 110.9274 109.8415 111.2999 110.0531 108.7756 109.9137 106.9037 124.3414 123.9162 111.7275 110.6056 112.8175 112.303 106.6945 107.0967 106.9806 120.4959 121.1839 118.1864 114.0337 108.9701 108.5909 107.81 109.806 107.4273 122.3443 119.8847 117.7279 121.2985 121.1921 117.5078 120.8385 119.3962 119.7652 120.0941 119.5403 120.3652 120.1653 120.1795 119.6548 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D145 D146 D147 D148 D149 D150 D151 D152 39 39 39 43 43 8 8 8 9 9 9 14 14 14 5 5 5 9 9 9 14 14 14 5 5 5 8 8 8 14 14 14 5 5 5 8 8 8 9 9 9 4 4 4 11 11 11 22 22 22 4 4 4 6 6 6 22 22 22 5 5 5 12 12 12 23 23 23 5 5 5 7 7 7 23 23 23 6 6 6 15 15 15 24 24 24 6 6 10 10 24 24 4 4 4 25 25 25 26 26 26 1 1 4 4 27 27 5 5 30 30 31 31 6 6 6 32 32 32 33 33 33 7 7 18 18 7 7 17 17 12 12 37 37 38 38 15 15 16 16 15 15 40 40 17 17 41 41 18 18 42 42 1 1 1 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 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 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 9 9 9 21 21 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 4 13 27 19 20 6 11 22 6 11 22 6 11 22 10 25 26 10 25 26 10 25 26 1 13 27 1 13 27 1 13 27 34 35 36 34 35 36 34 35 36 7 12 23 7 12 23 7 12 23 13 30 31 13 30 31 13 30 31 10 15 24 10 15 24 10 15 24 16 32 33 16 32 33 16 32 33 8 28 29 8 28 29 8 28 29 17 18 17 18 17 18 7 28 29 7 28 29 7 28 29 2 11 2 11 2 11 2 9 2 9 2 9 17 37 38 17 37 38 17 37 38 16 19 16 19 20 40 20 40 15 19 15 19 15 19 21 41 21 41 21 42 21 42 3 20 3 20 3 19 3 19 179.4643 65.3572 -55.3052 0.1548 179.9308 -62.3146 167.7426 55.1652 177.8974 47.9547 -64.6227 59.7738 -70.169 177.2536 55.8276 -64.6069 178.3878 166.3481 45.9136 -71.0917 -69.4423 170.1231 53.1179 -160.4001 -39.2376 75.3754 84.5753 -154.2622 -39.6492 -39.1408 82.0217 -163.3653 -179.4786 -60.0628 60.9372 -58.2448 61.1711 -177.8289 68.2375 -172.3467 -51.3467 61.4359 -177.7926 -58.3546 -176.5344 -55.7629 63.675 -56.8817 63.8899 -176.6722 -35.1436 -152.4179 81.7159 -160.9872 81.7384 -44.1277 78.9741 -38.3002 -164.1663 -53.682 176.5814 62.242 -176.6614 53.602 -60.7375 66.0227 -63.7139 -178.0534 174.1546 53.6273 -64.7019 -65.1689 174.3039 55.9747 53.5295 -66.9978 174.673 50.3102 -73.199 170.2801 178.0125 54.5033 -62.0176 -66.4181 170.0727 53.5518 -23.6845 160.5971 -151.3793 32.9023 92.2905 -83.4279 -52.0764 71.3341 -173.885 69.2612 -167.3284 -52.5474 -175.2271 -51.8167 62.9643 -38.0585 140.5841 -159.5853 19.0572 83.3869 -97.9706 -171.6272 9.7234 -53.2533 128.0974 69.459 -109.1904 45.0132 -75.4787 167.7935 167.0557 46.5638 -70.164 -76.2141 163.294 46.5662 4.1058 -178.3343 179.9503 -2.4898 177.9092 -1.6127 2.0947 -177.4272 -14.7238 167.6663 106.4147 -71.1952 -136.8386 45.5515 1.4912 -178.6383 179.1623 -0.9672 -0.647 179.6029 178.8919 -0.8582 179.7757 -0.0015 -0.0943 -179.8715 179.7952 -0.4277 -0.4568 179.3204 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 258 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 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 73660 LenC2= 12914 LenP2D= 41950. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 3.75D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00182 0.00248 0.00465 0.00516 0.00605 0.00642 0.00731 0.01065 0.01161 0.01430 0.01543 0.01672 0.01861 0.02065 0.02079 0.02100 0.02179 0.02188 0.02216 0.02221 0.02535 0.02899 0.03307 0.03400 0.03693 0.03927 0.04133 0.04380 0.04507 0.04620 0.04798 0.04994 0.05040 0.05185 0.05261 0.05301 0.05376 0.05557 0.05606 0.05675 0.05803 0.05935 0.06040 0.06803 0.07476 0.07852 0.08036 0.08045 0.08222 0.08334 0.08418 0.09279 0.09509 0.10842 0.11339 0.11589 0.13285 0.13833 0.14997 0.15618 0.15922 0.15989 0.16002 0.16009 0.16026 0.16261 0.16289 0.17832 0.18188 0.18723 0.19102 0.20904 0.22161 0.22459 0.23006 0.24157 0.24363 0.24699 0.24915 0.25252 0.26948 0.27215 0.27428 0.27807 0.28026 0.28669 0.28756 0.29155 0.29712 0.30028 0.30282 0.30985 0.33180 0.33517 0.33859 0.33904 0.33933 0.33948 0.33952 0.34031 0.34075 0.34089 0.34133 0.34154 0.34217 0.34312 0.34418 0.34569 0.34690 0.35078 0.35275 0.35381 0.39552 0.41213 0.43391 0.43865 0.45675 0.46751 0.47531 0.51191 0.52761 0.52943 0.92505 RFO step: Lambda=-4.22028862D-07. 1 2 0.00118895 0.00000084 0.00000154 0.00000142 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 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 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 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1.93486 1.89636 1.95303 1.82697 1.85181 2.09272 1.86089 1.86391 1.89062 1.98377 1.90102 1.90639 1.90081 1.87993 1.95300 1.94505 1.84108 1.99033 1.85414 1.86933 1.94487 1.90276 1.92837 1.90539 1.91622 1.86428 2.03716 1.96147 1.90841 1.77938 1.88825 1.88012 1.97152 1.90661 1.91732 1.92791 1.88355 1.85312 1.79578 2.00058 1.97059 1.93975 1.89405 1.86185 1.92098 1.93242 1.90601 1.91117 1.92277 1.86990 2.14212 2.23358 1.90365 1.89889 1.95740 1.96631 1.89062 1.86948 1.87779 2.11435 2.11072 2.05705 1.97504 1.89805 1.92606 1.89633 1.91288 1.85104 2.12982 2.09176 2.06150 2.13736 2.08840 2.05743 2.11182 2.07768 2.09368 2.07605 2.12434 2.08280 2.14751 2.04333 2.09234 2.33383 0.28723 -1.79966 0.00697 -3.13897 -1.08282 2.90774 0.94013 3.08638 0.79376 -1.17384 1.07635 -1.21627 3.09931 0.97872 -1.12549 3.11402 2.89936 0.79514 -1.24853 -1.21254 2.96643 0.92275 -2.90328 -0.75927 1.21985 1.36789 -2.77128 -0.79217 -0.82317 1.32085 -2.98323 2.97509 -1.21699 0.90481 -1.17517 0.91594 3.03773 1.06597 -3.12611 -1.00432 1.06293 -3.09805 -1.00213 -3.07159 -0.94939 1.14653 -0.95450 1.16770 -3.01956 -0.49983 -2.60799 1.53826 -2.70844 1.46659 -0.67036 1.45915 -0.64901 -2.78595 -0.95614 3.07529 1.05255 -3.12528 0.90616 -1.11658 1.10906 -1.14270 3.11775 3.02468 0.90920 -1.14566 -1.14511 3.02260 0.96774 0.91686 -1.19861 3.02971 0.90649 -1.24664 3.01043 3.13423 0.98110 -1.04502 -1.09419 3.03586 1.00974 -0.38041 2.81182 -2.61223 0.58000 1.62494 -1.46602 -0.92414 1.21716 -3.04724 1.17853 -2.96335 -0.94457 -3.06641 -0.92511 1.09367 -0.37398 2.68046 -2.56870 0.48573 1.72933 -1.49943 3.05706 0.00849 -1.07682 2.15780 0.96523 -2.08334 0.81187 -1.29709 2.96249 2.94001 0.83105 -1.19256 -1.29090 2.88332 0.85972 0.06399 -3.09374 -3.12673 -0.00127 3.09500 -0.04401 0.00242 -3.13658 -0.27913 2.87833 1.83081 -1.29492 -2.43700 0.72045 -0.00052 3.13758 3.12557 -0.01951 -0.00172 -3.14059 3.13733 -0.00154 3.13838 0.00126 0.00031 -3.13681 -3.13754 -0.00016 0.00139 3.13877 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000114 0.000022 0.005797 0.001189 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.481891e-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 1 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 14 14 14 15 15 16 16 16 17 18 18 19 19 20 20 9 39 13 21 43 5 8 9 14 6 11 22 7 12 23 10 15 24 10 25 26 13 27 28 29 13 30 31 16 32 33 34 35 36 17 18 17 37 38 19 20 40 21 41 21 42 1.4463 0.9974 1.2563 1.4081 0.9893 1.5751 1.5445 1.5573 1.5505 1.537 1.5507 1.1146 1.5617 1.5436 1.1113 1.5579 1.5382 1.1163 1.553 1.1107 1.1066 1.5446 1.1172 1.1073 1.1059 1.532 1.1043 1.1078 1.5416 1.107 1.1095 1.1036 1.1025 1.1061 1.4259 1.4214 1.5277 1.1105 1.1072 1.417 1.407 1.0946 1.4109 1.0998 1.4116 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 9 21 5 5 5 8 8 9 4 4 4 6 6 11 5 5 5 7 7 12 6 6 6 10 10 15 4 4 4 10 10 25 1 1 1 4 4 13 7 7 7 8 8 28 5 5 5 13 13 30 6 6 6 16 16 32 2 2 9 4 4 4 34 34 35 7 7 17 12 12 12 17 17 37 15 15 16 15 15 20 17 17 21 18 18 21 3 3 19 1 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 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 39 43 8 9 14 9 14 14 6 11 22 11 22 22 7 12 23 12 23 23 10 15 24 15 24 24 10 25 26 25 26 26 4 13 27 13 27 27 8 28 29 28 29 29 13 30 31 30 31 31 16 32 33 32 33 33 9 11 11 34 35 36 35 36 36 17 18 18 17 37 38 37 38 38 16 19 19 20 40 40 21 41 41 21 42 42 19 20 20 107.442 110.7545 108.0926 99.0636 113.9263 115.8778 110.8554 108.6671 111.9001 104.6374 106.0943 119.8938 106.6431 106.8315 108.3342 113.6894 108.9103 109.2327 108.9013 107.6857 111.8774 111.4545 105.5112 114.0225 106.2501 107.0929 111.4443 109.0267 110.4875 109.1782 109.7751 106.8059 116.7499 112.3817 109.3334 101.9569 108.1903 107.696 112.9506 109.2385 109.8632 110.4645 107.9196 106.1752 102.8901 114.6221 112.8881 111.1576 108.4957 106.7026 110.0422 110.725 109.2193 109.502 110.1676 107.1411 122.73 127.98 109.0654 108.8039 112.1551 112.66 108.3222 107.1092 107.587 121.1521 120.9145 117.872 113.152 108.7366 110.3599 108.6545 109.6058 106.0673 122.0214 119.8464 118.1262 122.4486 119.6571 117.8941 120.9957 119.0344 119.9696 118.9567 121.7044 119.3387 123.0336 117.0855 119.8804 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 D145 D146 D147 D148 D149 D150 D151 39 39 39 43 43 8 8 8 9 9 9 14 14 14 5 5 5 9 9 9 14 14 14 5 5 5 8 8 8 14 14 14 5 5 5 8 8 8 9 9 9 4 4 4 11 11 11 22 22 22 4 4 4 6 6 6 22 22 22 5 5 5 12 12 12 23 23 23 5 5 5 7 7 7 23 23 23 6 6 6 15 15 15 24 24 24 6 6 10 10 24 24 4 4 4 25 25 25 26 26 26 1 1 4 4 27 27 5 5 30 30 31 31 6 6 6 32 32 32 33 33 33 7 7 18 18 7 7 17 17 12 12 37 37 38 38 15 15 16 16 15 15 40 40 17 17 41 41 18 18 42 1 1 1 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 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 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 9 9 9 21 21 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 4 13 27 19 20 6 11 22 6 11 22 6 11 22 10 25 26 10 25 26 10 25 26 1 13 27 1 13 27 1 13 27 34 35 36 34 35 36 34 35 36 7 12 23 7 12 23 7 12 23 13 30 31 13 30 31 13 30 31 10 15 24 10 15 24 10 15 24 16 32 33 16 32 33 16 32 33 8 28 29 8 28 29 8 28 29 17 18 17 18 17 18 7 28 29 7 28 29 7 28 29 2 11 2 11 2 11 2 9 2 9 2 9 17 37 38 17 37 38 17 37 38 16 19 16 19 20 40 20 40 15 19 15 19 15 19 21 41 21 41 21 42 21 42 3 20 3 20 3 19 3 133.6216 16.3333 -103.1951 0.4185 -179.822 -62.0011 166.6862 53.9284 176.8623 45.5496 -67.2081 61.6886 -69.6241 177.6181 56.0674 -64.5158 178.3975 166.1076 45.5244 -71.5623 -69.4561 169.9607 52.8739 -166.3796 -43.5184 69.8498 78.3486 -158.7902 -45.4219 -47.2106 75.6506 -170.9811 170.4458 -69.739 51.8299 -67.3728 52.4425 174.0114 61.0673 -179.1174 -57.5486 60.8989 -177.4769 -57.4119 -176.0591 -54.4349 65.6301 -54.6966 66.9276 -173.0074 -28.7349 -149.5442 87.9998 -155.2339 83.9569 -38.4991 83.4968 -37.3125 -159.7685 -54.8192 176.1933 60.2927 -179.1447 51.8677 -64.0329 63.4974 -65.4901 178.6093 173.2488 52.0522 -65.6982 -65.6281 173.1752 55.4248 52.4939 -68.7028 173.5468 51.9862 -71.3756 172.5336 179.611 56.2493 -59.8416 -62.6726 173.9657 57.8748 -21.7268 161.1833 -149.5688 33.3413 93.2002 -83.8897 -52.9894 69.6913 -174.6395 67.5049 -169.8144 -54.1452 -175.7288 -53.0481 62.6211 -21.387 153.5653 -147.1736 27.7788 99.091 -85.9566 175.2008 0.5889 -61.6469 123.7411 55.3812 -119.2308 46.5965 -74.2264 169.8225 168.5223 47.6994 -68.2518 -73.8863 165.2908 49.3396 3.6591 -177.2507 -179.1651 -0.075 177.3274 -2.5136 0.1446 -179.6964 -16.065 164.8299 104.8044 -74.3007 -139.7063 41.1886 -0.0322 179.7645 179.093 -1.1102 -0.1032 -179.9403 179.7405 -0.0966 179.8289 0.0759 0.034 -179.719 -179.7768 -0.0093 0.0642 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 264.19079999999985 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2.200137 4.397767 1.107346 4.783347 4.299937 5.221492 2.879841 2.816363 4.593277 3.965471 3.110055 4.993874 4.352153 5.157628 3.956915 2.737830 3.076666 3.103613 2.493803 4.807650 0.000000 5.482765 7.013019 6.449234 3.496788 3.911650 3.535467 2.195631 2.166075 4.764923 1.105940 5.433897 4.720210 5.813739 4.128155 2.853108 5.111818 4.263296 2.760835 5.226510 4.100618 5.168626 3.916044 3.872729 2.467675 2.452330 2.515208 4.769371 1.769643 0.000000 4.562630 2.895277 9.472214 3.430827 2.247468 3.195658 4.490495 4.641929 3.285124 5.184148 1.104346 3.222080 2.188114 4.182779 5.645430 4.682336 5.707663 6.973510 7.053546 8.114563 8.144236 2.426459 3.682964 4.448443 4.676558 5.533632 3.438081 5.649644 6.116690 0.000000 4.267364 2.821248 9.127092 2.986286 2.228914 2.870102 4.343354 4.410773 3.230364 4.819353 1.107802 3.297640 2.156612 3.045997 5.391017 4.461796 5.438374 6.692325 6.749016 7.797695 7.817135 3.087521 2.782000 4.731769 4.857715 5.152875 3.896694 4.935561 5.891712 1.774831 0.000000 6.341603 5.245402 7.161460 4.255635 2.788878 2.194901 3.504222 5.054945 5.003312 4.762897 2.810959 1.106995 4.340385 4.712744 3.982167 2.177440 3.499140 5.402445 4.685877 6.244610 5.939508 3.167413 2.561853 3.711883 5.287615 6.077189 5.236997 5.060667 5.647053 2.648354 2.730963 0.000000 6.564077 6.000153 6.480513 4.324847 2.871801 2.177422 2.718602 4.619801 5.146265 4.177140 3.561809 1.109464 4.913373 5.200500 3.162305 2.187838 2.935977 4.472969 4.148680 5.356924 5.217747 2.687791 3.077247 2.461530 4.565180 5.718045 5.055748 4.780304 4.799430 3.364763 3.948610 1.783338 0.000000 2.581424 4.153757 9.537300 2.173702 3.550740 4.169597 4.547908 2.836627 2.749397 3.635141 3.964714 5.622826 3.496973 1.103552 5.700776 6.454321 6.522646 6.360225 7.744197 7.607853 8.225822 4.328203 3.797931 5.188677 3.774180 2.588472 3.715656 3.314584 4.466302 5.055652 3.978804 5.805451 6.220584 0.000000 3.979879 4.845435 7.885401 2.215602 2.980574 2.926662 3.349092 2.767656 3.508117 2.771233 3.682585 4.341092 3.938868 1.102496 4.230146 4.893930 4.905932 4.977960 6.064014 6.125552 6.596606 3.931991 2.271298 4.246314 3.827776 2.988991 4.356650 2.192840 3.759806 4.733721 3.496807 4.643116 5.101136 1.788370 0.000000 3.167849 3.295480 9.278850 2.224657 2.852901 3.433687 4.391681 3.526826 2.780040 4.084718 2.746291 4.618414 2.669839 1.106126 5.484938 5.498365 5.948973 6.464077 7.209534 7.641425 7.966307 3.870322 2.921757 5.069100 4.370184 3.802145 3.836983 3.824926 5.132616 3.826138 2.397224 4.521637 5.362436 1.777518 1.782123 0.000000 7.669847 7.069432 5.277739 5.287060 4.235064 2.875998 3.622248 5.740570 6.489023 4.844202 4.695481 2.170090 6.115458 5.272328 3.191034 1.110463 2.156931 4.398176 2.909320 4.825549 4.211979 4.816415 2.584778 4.267860 6.243265 6.626174 6.888787 4.745115 5.605419 4.900508 4.309493 2.420888 3.083991 6.325575 4.685353 5.228039 0.000000 8.463309 7.764933 5.050246 6.056751 4.752432 3.489168 3.949551 6.342261 7.132872 5.443178 5.275423 2.188576 6.766776 6.438358 3.394609 1.107171 2.166772 4.548030 2.697842 4.838787 4.073733 4.952809 3.737830 4.164022 6.561300 7.348482 7.273186 5.653962 6.019561 5.163301 5.172805 2.576186 2.466992 7.508757 5.982281 6.478739 1.771866 0.000000 0.997358 2.268821 11.892921 3.263245 4.230522 5.604365 6.253918 4.260153 1.987774 5.659687 3.863410 6.733623 2.404522 3.457505 7.713102 8.024581 8.450436 8.578988 9.830543 9.938986 10.503522 4.549377 5.680730 6.415507 4.489354 4.187853 2.635957 5.868163 6.413840 4.582088 4.280473 6.607907 7.019197 3.152471 4.553722 3.386784 8.071084 8.890745 0.000000 7.431219 8.647405 4.553005 5.197619 5.201646 4.251392 2.778279 4.113007 6.595399 2.666832 6.704708 4.976363 7.415623 5.624886 2.181334 4.758433 3.436035 1.094585 3.890119 2.149129 3.409449 5.234281 4.482022 3.113882 4.370846 4.526374 6.618283 2.841367 2.062630 7.264011 7.004185 6.040787 5.052055 6.110329 4.955248 6.507326 5.290901 5.504249 8.320099 0.000000 9.919003 9.714584 2.737395 7.376165 6.421329 4.918615 4.754900 7.288052 8.719809 5.979816 7.250900 4.187106 8.638891 7.527521 3.451170 2.698752 2.174905 3.895552 1.099846 3.439887 2.179586 6.690820 4.889335 5.173416 7.635956 8.123221 8.920449 5.934944 6.271660 7.376353 7.077110 4.832421 4.510738 8.480344 6.764868 7.761750 2.907355 2.501952 10.484727 4.989952 0.000000 9.818429 10.802460 2.606022 7.473145 7.257170 6.006295 4.764064 6.547744 8.933741 5.032779 8.653350 6.279084 9.578742 7.710099 3.474044 5.463794 3.937550 2.189388 3.429750 1.093752 2.168404 7.343852 6.077838 5.108363 6.830691 6.962500 8.999095 4.958708 4.550656 9.112936 8.787401 7.322738 6.384207 8.261480 6.864574 8.466385 5.895140 5.906927 10.669323 2.494162 4.337091 0.000000 11.609281 11.781734 0.989313 9.063713 8.337664 6.829092 6.249346 8.660871 10.505866 7.177430 9.358983 6.358523 10.649919 9.165633 4.728040 4.953163 3.949336 4.411544 2.540919 3.244630 1.987162 8.548851 6.767370 6.640537 9.001587 9.340445 10.671037 7.041194 7.154655 9.573368 9.230007 7.124840 6.575868 9.986125 8.279813 9.562852 5.147062 4.829068 12.281021 5.357199 2.376342 3.577057 0.000000 0.8736112 0.1502157 0.1341272 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 243 243 243 243 244 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 73660 LenC2= 12866 LenP2D= 41670. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 4.19D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 242 242 242 242 243 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -923.124906196667 -923.199351672546 -0.074445475879 -923.483134820494 -0.283783147948 -923.463700560510 0.019434259983 -923.558707488805 -0.095006928294 -923.564432002917 -0.005724514112 -923.564771413707 -0.000339410790 -923.564871367684 -0.000099953977 -923.564877958416 -0.000006590732 -923.565419722128 -0.000541763712 -923.565420484895 -0.000000762767 -923.565420295200 0.000000189695 -923.565420838118 -0.000000542918 -923.565420862502 -0.000000024384 -923.565420864933 -0.000000002431 -923.565420865217 -0.000000000284 -923.565420865272 -0.000000000055 -923.565420865248 0.000000000023 -923.565420865 18 9.201565227701e+02 -5.595246100320e+03 2.030360542203e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916097. IVT= 215232 IEndB= 215232 NGot= 939524096 MDV= 414898560 LenX= 414898560 LenY= 414833603 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.48643897e-01 5.19942308e-01 -4.58045690e-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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009098098 -0.021778529 0.017265082 -0.047226792 0.014943252 0.002338825 0.031544694 -0.013314221 0.002593614 0.002753641 -0.015461085 -0.004631334 0.011268110 0.003054332 0.008508638 -0.000770165 -0.001424288 -0.012142765 -0.002295464 -0.001221678 0.006148711 0.002372613 -0.000358381 0.000216364 0.024084121 0.009610523 0.003957025 0.002326360 0.000197776 0.000484150 0.005197564 -0.009025052 -0.009859758 0.000852114 -0.000581380 0.002485097 0.019093898 0.005933126 0.000164862 -0.002263024 0.002829571 -0.001833375 -0.008799423 -0.002033033 -0.001656068 -0.000989445 0.002488314 -0.002448989 0.002121366 0.002761750 0.003037676 0.001660987 -0.000510901 0.000990688 -0.011645800 0.004742845 -0.001973029 0.002440180 -0.019336643 -0.003948180 -0.015849838 0.004342486 -0.001235365 0.000330482 -0.003632867 -0.006466250 0.000519455 -0.001781820 0.007830669 -0.005646348 0.002901111 -0.008597171 -0.002433722 0.001620391 -0.008228694 -0.002179663 -0.005563862 0.002639425 0.005880563 0.000267113 -0.013967028 0.002202939 -0.000534716 0.006645102 0.005066129 -0.004348526 -0.003068484 -0.002010595 0.009289168 0.001282807 0.000361102 0.005437490 0.006611411 -0.005087853 0.004940243 0.002032380 -0.000623751 -0.001034600 -0.007423787 -0.004220303 -0.003224915 -0.001383929 0.007068779 0.000825784 -0.000291782 -0.004518719 0.004329286 0.003183617 -0.000432701 0.004184503 0.006920917 0.005244415 0.005600843 -0.000227813 -0.018733294 0.001488706 -0.000854283 -0.004099185 -0.004742754 -0.000490433 0.002447516 0.007810039 0.001393137 0.005377991 -0.002708033 0.000185130 0.008709164 0.013018632 0.003813193 0.047226792 0.008545843 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -923.582635583302 -923.582792551201 -0.000156967899 -923.582791627349 0.000000923852 -923.582793532496 -0.000001905147 -923.583348774533 -0.000555242037 -923.583349561764 -0.000000787232 -923.583349422845 0.000000138919 -923.583349730108 -0.000000307263 -923.583349768167 -0.000000038060 -923.583349769455 -0.000000001288 -923.583349769753 -0.000000000298 -923.583349769830 -0.000000000077 -923.583349769809 0.000000000021 -923.583349770 13 9.189463284761e+02 -5.557636143077e+03 2.012163281449e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916097. IVT= 215232 IEndB= 215232 NGot= 939524096 MDV= 414898560 LenX= 414898560 LenY= 414833603 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.791865 -18.778627 -18.761306 -10.001755 -9.965643 -9.958680 -9.921817 -9.916893 -9.916502 -9.914783 -9.911090 -9.908394 -9.907844 -9.905435 -9.904986 -9.903058 -9.900752 -9.900398 -9.897340 -9.896770 -9.885045 -0.976233 -0.968693 -0.930331 -0.801142 -0.782909 -0.742094 -0.722532 -0.697172 -0.676961 -0.663645 -0.642608 -0.629970 -0.612887 -0.576240 -0.565749 -0.540728 -0.527082 -0.508035 -0.505008 -0.490448 -0.479281 -0.448761 -0.444736 -0.435624 -0.423921 -0.420403 -0.416170 -0.402853 -0.392986 -0.385745 -0.380132 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0.00998 -0.10615 -0.12578 -0.00392 0.06757 0.03405 0.04499 0.35066 -0.01683 0.00710 -0.01799 0.02883 0.04088 -0.02935 -0.03197 -0.00509 0.00065 -0.00334 0.00356 0.00481 0.00189 0.02454 0.00000 0.04207 -0.02071 -0.00964 0.00696 -0.00603 -0.00006 -0.00163 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13232 0.85945 0.94408 0.91136 1.02563 1.13175 1.28900 0.26136 0.41987 0.47498 1.13255 0.85913 0.97938 0.85696 1.10005 1.28573 0.97919 0.24099 0.40945 0.34646 1.13231 0.85944 0.94855 0.89951 1.04037 1.11213 1.30064 0.30843 0.31789 0.51706 1.17438 0.81392 0.71979 0.51606 0.84266 0.86634 0.85991 -0.06908 -0.00821 -0.10938 1.17432 0.81395 0.71390 0.62656 0.87286 0.84765 0.89822 0.04192 0.03045 0.13522 1.17430 0.81398 0.71807 0.59833 0.85983 0.86456 0.89979 0.03416 0.00936 0.12740 1.17431 0.81395 0.71888 0.60370 0.85902 0.86553 0.89592 0.01999 0.08203 0.13234 1.17429 0.81412 0.71968 0.66921 0.86040 0.89801 0.90206 0.09861 0.17781 0.20303 1.17440 0.81387 0.73371 0.61983 0.83595 0.81951 0.90875 0.06153 0.06811 0.21312 1.17428 0.81415 0.71949 0.64884 0.86504 0.87689 0.91594 0.10845 0.13716 0.22817 1.17422 0.81410 0.71978 0.67603 0.85679 0.90887 0.92642 0.09979 0.17428 0.28155 1.17427 0.81415 0.71826 0.67157 0.87330 0.88796 0.90434 0.09446 0.16042 0.20848 1.17473 0.81372 0.79539 0.37250 0.87078 0.90781 0.64360 0.06275 0.12678 0.15876 1.17421 0.81425 0.71966 0.73250 0.93063 0.92814 0.86013 0.24725 0.25841 0.14601 1.17435 0.81378 0.74490 0.47779 0.89542 0.90481 0.79225 -0.05202 -0.17398 0.17132 1.17425 0.81414 0.72060 0.66980 0.87909 0.88633 0.91289 0.14319 0.17507 0.21044 1.17439 0.81381 0.75170 0.43868 0.90840 0.90044 0.76931 -0.14998 -0.10739 0.18167 1.17437 0.81400 0.75008 0.55831 0.91763 0.93388 0.76767 0.00793 0.16249 0.25996 1.17428 0.81403 0.73808 0.57509 0.91666 0.90624 0.82602 0.15596 0.18566 0.29144 1.17432 0.81409 0.74597 0.56009 0.92690 0.91044 0.79704 0.10662 0.12458 0.25072 1.17447 0.81399 0.77436 0.32224 0.75586 0.96199 0.80998 -0.00474 -0.08347 0.18180 0.51539 0.25516 0.51631 0.23934 0.51204 0.28253 0.51334 0.28993 0.51315 0.25558 0.50735 0.25460 0.51409 0.25937 0.51696 0.28475 0.50761 0.23901 0.50498 0.22985 0.51667 0.26118 0.51382 0.26716 0.50684 0.23398 0.51365 0.26047 0.51297 0.26845 0.51140 0.26523 0.51359 0.26006 0.47378 0.16288 0.51858 0.25675 0.51431 0.26217 0.51180 0.23813 0.48553 0.16249 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 O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.449805 -0.189883 -0.436331 0.393626 -0.155056 -0.099789 -0.165669 -0.517206 -0.248797 -0.488395 -0.631821 -0.507207 0.073184 -0.811174 0.251396 -0.585783 0.318968 -0.346303 -0.583459 -0.410769 0.293512 0.229448 0.244352 0.205426 0.196729 0.231270 0.238046 0.226543 0.198292 0.253372 0.265167 0.222156 0.219023 0.259179 0.225876 0.218573 0.223370 0.226356 0.363343 0.224667 0.223519 0.250075 0.351978 0.00000 9.42400337e-01 9.77287904e-01 -1.73157077e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3953 2.4840 -0.4401 3.4788 -150.9098 -121.5448 -124.0573 10.4519 4.9850 1.9981 -18.7392 10.6259 8.1133 10.4519 4.9850 1.9981 135.7064 14.9242 -4.5141 60.5193 61.9161 8.7701 -12.7227 5.4306 -2.0242 18.1866 -8856.6007 -1463.6226 -407.7475 582.3782 145.3324 -92.7703 -10.7691 16.3423 -12.7697 -1634.7459 -1434.9365 -314.2927 29.6347 8.1188 -9.2398 0 -923.5833498 4.793E-9 5.942E-5 -13.9321019,7.9000683,6.0320337,7.770733,3.7062349,1.4855284 C01 [X(C18H22O3)] 0.9424003 0.9772879 -0.1731571 @ -0.000033475 0.000076601 0.000047748 -0.000035009 0.000024669 -0.000057360 0.000123540 -0.000062983 0.000012468 0.000273866 0.000083640 -0.000029681 -0.000127598 -0.000073947 0.000139610 0.000011407 0.000019942 0.000030492 0.000058309 -0.000003221 0.000029335 -0.000091097 -0.000076112 -0.000002760 -0.000142689 0.000137874 -0.000235367 0.000000252 -0.000019835 -0.000028412 0.000067594 -0.000086476 -0.000066311 0.000051186 0.000002531 0.000021974 0.000082711 -0.000147989 0.000196643 -0.000041021 -0.000019228 0.000078211 -0.000071255 -0.000081776 -0.000027211 -0.000064135 -0.000014032 -0.000012003 0.000030188 0.000030347 -0.000003665 0.000049829 0.000064175 0.000014069 -0.000031180 0.000003902 0.000016118 0.000001305 -0.000088205 -0.000027854 -0.000122358 0.000063028 0.000017453 0.000010188 0.000059036 -0.000009277 -0.000007599 -0.000022274 -0.000000198 -0.000031501 0.000013224 -0.000004760 0.000005767 0.000021351 0.000000607 -0.000014416 0.000027045 -0.000016104 0.000011594 -0.000008322 0.000042295 -0.000007005 -0.000006965 -0.000031489 -0.000014866 0.000024731 -0.000006269 -0.000008858 0.000081416 -0.000015476 -0.000003103 0.000054117 -0.000051088 0.000006117 -0.000010739 0.000012012 -0.000009384 0.000006020 0.000003502 0.000007285 0.000004174 -0.000024332 -0.000013764 -0.000001971 -0.000017756 0.000009414 -0.000014279 -0.000009694 0.000038375 0.000009151 0.000013572 0.000011024 0.000000507 0.000000053 0.000004897 -0.000049258 -0.000017861 0.000009358 -0.000003190 0.000001494 0.000017636 -0.000017987 0.000016352 0.000011926 0.000004777 0.000004660 -0.000023460 -0.000003470 -0.000003737 264.19079999999985 AuxInfo=1/0/N:14,16,20,12,18,10,8,19,11,17,21,15,7,6,5,13,9,4,3,2,1/CRV:3.3,5.3,8.3,10.3,11.3,12.3,16.3,20.1/rA:43OO1OCCCCCCCCCC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s1s4;s7s8;s5;s6;s2s9s11;s4;s7;s12;s15s16;s15;s17;s18;s3s19s20;s5;s6;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s16;s1;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000066417 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C18H22O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 264.19079999999985 0 1 AuxInfo=1/0/N:14,16,20,12,18,10,8,19,11,17,21,15,7,6,5,13,9,4,3,2,1/CRV:3.3,5.3,8.3,10.3,11.3,12.3,16.3,20.1/rA:43OO1OCCCCCCCCCC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s1s4;s7s8;s5;s6;s2s9s11;s4;s7;s12;s15s16;s15;s17;s18;s3s19s20;s5;s6;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s16;s1;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8211.inp" -scrdir="/scratch/" chk=000066417-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 000066417 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000249 0.000072 0.038592 0.010576 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.753596e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1702.9431388056 254 592 254 77 77 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 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.19079999999985 AuxInfo=1/0/N:14,16,20,12,18,10,8,19,11,17,21,15,7,6,5,13,9,4,3,2,1/CRV:3.3,5.3,8.3,10.3,11.3,12.3,16.3,20.1/rA:43OO1OCCCCCCCCCC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s1s4;s7s8;s5;s6;s2s9s11;s4;s7;s12;s15s16;s15;s17;s18;s3s19s20;s5;s6;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s16;s1;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.823417 0.000000 11.167327 11.563220 0.000000 2.558222 3.553697 8.647296 0.000000 3.745150 3.643727 8.046288 1.575114 0.000000 5.061023 5.008824 6.570910 2.578593 1.536955 0.000000 5.514020 6.111115 5.797221 3.011315 2.512224 1.561720 0.000000 3.343965 4.964104 8.102375 1.544461 2.525334 3.021542 2.593370 0.000000 1.446301 2.462225 10.113668 1.557301 2.383064 3.808930 4.374045 2.628698 0.000000 4.790535 6.081068 6.584423 2.559500 2.946558 2.584375 1.557851 1.553017 3.972380 0.000000 3.753775 2.508808 9.187045 2.473865 1.550672 2.672540 3.978350 3.831335 2.505733 4.433681 0.000000 6.308222 5.699220 6.292498 3.974249 2.579028 1.543614 2.531779 4.455135 4.954690 3.931130 3.190564 0.000000 2.485735 1.256315 10.394952 2.409917 2.410699 3.832316 4.868128 3.826113 1.544610 4.879528 1.531984 4.632077 0.000000 2.926240 3.849337 8.780065 1.550513 2.620311 3.136575 3.728841 2.548437 2.524869 3.133220 3.084987 4.549906 2.995805 0.000000 6.980323 7.487388 4.260444 4.452765 3.891895 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1.106600 2.989779 2.190732 4.647955 5.503593 4.364341 2.744082 4.780292 6.348318 5.996365 5.105028 7.187352 6.462727 7.391238 3.689921 4.192470 3.825356 1.780144 0.000000 2.099939 3.029274 10.253878 2.181632 2.654997 4.102114 4.459764 2.764821 1.117184 4.146572 2.949305 5.107842 2.164019 3.483538 5.996958 6.506746 6.812147 6.867558 8.209474 8.254812 8.847376 2.377009 4.661740 4.253872 2.445216 3.215528 0.000000 5.039355 6.350156 6.454030 2.895124 3.452306 2.915289 2.188596 2.200137 4.397767 1.107347 4.783347 4.299938 5.221492 2.879841 2.816363 4.593276 3.965470 3.110055 4.993874 4.352153 5.157628 3.956915 2.737829 3.076666 3.103613 2.493804 4.807650 0.000000 5.482765 7.013019 6.449234 3.496789 3.911650 3.535468 2.195631 2.166075 4.764923 1.105940 5.433898 4.720211 5.813739 4.128155 2.853108 5.111818 4.263296 2.760835 5.226510 4.100618 5.168625 3.916044 3.872729 2.467675 2.452330 2.515208 4.769371 1.769643 0.000000 4.562630 2.895277 9.472213 3.430826 2.247468 3.195658 4.490495 4.641928 3.285124 5.184148 1.104346 3.222080 2.188114 4.182779 5.645429 4.682336 5.707662 6.973510 7.053545 8.114563 8.144235 2.426459 3.682965 4.448442 4.676558 5.533631 3.438081 5.649643 6.116690 0.000000 4.267365 2.821249 9.127092 2.986286 2.228914 2.870102 4.343354 4.410773 3.230364 4.819354 1.107802 3.297640 2.156613 3.045997 5.391017 4.461796 5.438374 6.692326 6.749015 7.797695 7.817134 3.087521 2.782000 4.731768 4.857715 5.152875 3.896694 4.935561 5.891713 1.774831 0.000000 6.341604 5.245402 7.161460 4.255635 2.788878 2.194901 3.504223 5.054945 5.003312 4.762898 2.810959 1.106995 4.340385 4.712745 3.982168 2.177440 3.499140 5.402446 4.685877 6.244611 5.939508 3.167413 2.561854 3.711883 5.287614 6.077189 5.236997 5.060667 5.647054 2.648353 2.730962 0.000000 6.564078 6.000153 6.480514 4.324847 2.871802 2.177422 2.718602 4.619802 5.146265 4.177140 3.561810 1.109463 4.913373 5.200501 3.162305 2.187838 2.935977 4.472970 4.148680 5.356925 5.217747 2.687791 3.077247 2.461530 4.565180 5.718046 5.055748 4.780305 4.799431 3.364763 3.948609 1.783338 0.000000 2.581424 4.153756 9.537300 2.173701 3.550739 4.169597 4.547907 2.836627 2.749397 3.635142 3.964713 5.622826 3.496973 1.103551 5.700776 6.454321 6.522646 6.360225 7.744196 7.607852 8.225822 4.328202 3.797931 5.188676 3.774179 2.588473 3.715656 3.314584 4.466302 5.055650 3.978804 5.805450 6.220584 0.000000 3.979879 4.845436 7.885401 2.215603 2.980574 2.926662 3.349092 2.767656 3.508117 2.771233 3.682585 4.341092 3.938868 1.102496 4.230146 4.893930 4.905932 4.977960 6.064014 6.125552 6.596605 3.931991 2.271298 4.246313 3.827776 2.988991 4.356649 2.192840 3.759806 4.733721 3.496807 4.643116 5.101137 1.788370 0.000000 3.167850 3.295480 9.278851 2.224658 2.852901 3.433688 4.391682 3.526827 2.780040 4.084719 2.746291 4.618415 2.669840 1.106127 5.484939 5.498366 5.948973 6.464078 7.209534 7.641426 7.966307 3.870322 2.921757 5.069100 4.370185 3.802146 3.836984 3.824926 5.132617 3.826138 2.397224 4.521636 5.362436 1.777518 1.782124 0.000000 7.669848 7.069432 5.277739 5.287060 4.235064 2.875997 3.622248 5.740570 6.489023 4.844202 4.695481 2.170090 6.115458 5.272328 3.191034 1.110463 2.156931 4.398177 2.909320 4.825549 4.211978 4.816414 2.584778 4.267859 6.243264 6.626174 6.888787 4.745114 5.605419 4.900508 4.309493 2.420888 3.083991 6.325574 4.685352 5.228039 0.000000 8.463309 7.764933 5.050246 6.056752 4.752433 3.489168 3.949551 6.342261 7.132872 5.443179 5.275424 2.188576 6.766777 6.438359 3.394609 1.107172 2.166772 4.548030 2.697842 4.838788 4.073733 4.952809 3.737830 4.164022 6.561300 7.348482 7.273186 5.653962 6.019562 5.163300 5.172805 2.576187 2.466992 7.508757 5.982282 6.478740 1.771867 0.000000 0.997358 2.268821 11.892922 3.263246 4.230522 5.604366 6.253918 4.260154 1.987775 5.659688 3.863410 6.733623 2.404521 3.457506 7.713102 8.024581 8.450436 8.578989 9.830543 9.938987 10.503522 4.549377 5.680730 6.415507 4.489355 4.187854 2.635958 5.868164 6.413841 4.582087 4.280473 6.607907 7.019197 3.152472 4.553722 3.386785 8.071083 8.890745 0.000000 7.431220 8.647405 4.553006 5.197620 5.201646 4.251392 2.778280 4.113007 6.595399 2.666832 6.704708 4.976363 7.415623 5.624886 2.181334 4.758433 3.436036 1.094585 3.890119 2.149129 3.409449 5.234281 4.482022 3.113882 4.370846 4.526374 6.618282 2.841367 2.062629 7.264010 7.004185 6.040787 5.052056 6.110329 4.955248 6.507327 5.290901 5.504249 8.320100 0.000000 9.919004 9.714584 2.737395 7.376166 6.421330 4.918614 4.754900 7.288052 8.719809 5.979815 7.250900 4.187106 8.638891 7.527521 3.451170 2.698753 2.174905 3.895552 1.099847 3.439887 2.179585 6.690820 4.889336 5.173416 7.635956 8.123221 8.920449 5.934943 6.271660 7.376353 7.077110 4.832421 4.510738 8.480344 6.764868 7.761750 2.907355 2.501953 10.484727 4.989952 0.000000 9.818430 10.802459 2.606022 7.473144 7.257170 6.006295 4.764064 6.547743 8.933740 5.032779 8.653349 6.279085 9.578742 7.710099 3.474043 5.463793 3.937550 2.189387 3.429750 1.093751 2.168404 7.343852 6.077837 5.108363 6.830690 6.962500 8.999094 4.958708 4.550656 9.112936 8.787401 7.322739 6.384207 8.261480 6.864574 8.466385 5.895140 5.906927 10.669323 2.494161 4.337090 0.000000 11.609282 11.781734 0.989313 9.063713 8.337665 6.829092 6.249347 8.660871 10.505866 7.177430 9.358983 6.358524 10.649920 9.165634 4.728040 4.953163 3.949336 4.411544 2.540920 3.244631 1.987163 8.548851 6.767370 6.640537 9.001587 9.340445 10.671037 7.041194 7.154655 9.573368 9.230007 7.124840 6.575868 9.986125 8.279813 9.562853 5.147062 4.829068 12.281022 5.357200 2.376342 3.577057 0.000000 C18H22O3 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 0 264.19079999999985 AuxInfo=1/0/N:14,16,20,12,18,10,8,19,11,17,21,15,7,6,5,13,9,4,3,2,1/CRV:3.3,5.3,8.3,10.3,11.3,12.3,16.3,20.1/rA:43OO1OCCCCCCCCCC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s1s4;s7s8;s5;s6;s2s9s11;s4;s7;s12;s15s16;s15;s17;s18;s3s19s20;s5;s6;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s16;s1;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8736111 0.1502156 0.1341272 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 73660 LenC2= 12866 LenP2D= 41670. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 4.19D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 242 242 242 242 243 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -923.168691060466 -923.217475976229 -0.048784915763 -923.484318075627 -0.266842099398 -923.462701549268 0.021616526359 -923.573723663451 -0.111022114183 -923.582172328666 -0.008448665215 -923.582667186559 -0.000494857893 -923.582820311409 -0.000153124850 -923.582830148563 -0.000009837154 -923.583344856858 -0.000514708295 -923.583350995539 -0.000006138681 -923.583348204341 0.000002791198 -923.583351557634 -0.000003353293 -923.583351669267 -0.000000111633 -923.583351673271 -0.000000004003 -923.583351673457 -0.000000000186 -923.583351673503 -0.000000000046 -923.583351673521 -0.000000000018 -923.583351674 18 9.189463430241e+02 -5.557636136285e+03 2.012163302782e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 215656 IEndB= 215656 NGot= 402653184 MDV= 402518939 LenX= 402518939 LenY= 402453982 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 402652496 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= 800000000 NMat= 132 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= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.36D-14 1.00D-09 XBig12= 3.52D+02 1.02D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.36D-14 1.00D-09 XBig12= 1.21D+02 2.48D+00. 129 vectors produced by pass 2 Test12= 1.36D-14 1.00D-09 XBig12= 3.64D-01 7.04D-02. 129 vectors produced by pass 3 Test12= 1.36D-14 1.00D-09 XBig12= 1.81D-04 9.45D-04. 75 vectors produced by pass 4 Test12= 1.36D-14 1.00D-09 XBig12= 1.44D-08 1.38D-05. 5 vectors produced by pass 5 Test12= 1.36D-14 1.00D-09 XBig12= 2.30D-12 2.90D-07. 2 vectors produced by pass 6 Test12= 1.36D-14 1.00D-09 XBig12= 2.17D-15 3.37D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 598 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 264.758 -3.060 191.104 4.371 5.928 126.481 413.471 -11.307 361.053 10.799 21.289 232.856 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6513.100S 2017-05-30T22:49:55.000+02:00 -18.79187 -18.77863 -18.76130 -10.00175 -9.96564 -9.95868 -9.92182 -9.91689 -9.91650 -9.91478 -9.91109 -9.90839 -9.90784 -9.90544 -9.90499 -9.90306 -9.90075 -9.90040 -9.89734 -9.89677 -9.88504 -0.97623 -0.96869 -0.93033 -0.80114 -0.78291 -0.74209 -0.72253 -0.69717 -0.67696 -0.66365 -0.64261 -0.62997 -0.61288 -0.57624 -0.56575 -0.54073 -0.52708 -0.50803 -0.50501 -0.49045 -0.47928 -0.44876 -0.44474 -0.43562 -0.42392 -0.42040 -0.41617 -0.40285 -0.39299 -0.38574 -0.38013 -0.37878 -0.37556 -0.36234 -0.35693 -0.35243 -0.34469 -0.34110 -0.33199 -0.32772 -0.32129 -0.31909 -0.31672 -0.30934 -0.30068 -0.29542 -0.29136 -0.28834 -0.28052 -0.27212 -0.26926 -0.25420 -0.22372 -0.22021 -0.21525 -0.19120 -0.08346 -0.03966 -0.02374 0.03105 0.05203 0.06781 0.07257 0.08178 0.08593 0.08893 0.09573 0.10088 0.10197 0.10654 0.11742 0.12293 0.12750 0.13161 0.13614 0.14168 0.14438 0.14740 0.15343 0.15871 0.16398 0.16676 0.17423 0.17597 0.18191 0.18454 0.18866 0.19204 0.20041 0.20819 0.21364 0.21745 0.22085 0.22462 0.23239 0.24041 0.24085 0.25153 0.26326 0.26435 0.26860 0.28093 0.28400 0.28683 0.29678 0.30621 0.31030 0.31489 0.32420 0.33207 0.33556 0.34019 0.35233 0.35691 0.35947 0.36365 0.36589 0.37917 0.38313 0.38766 0.39019 0.40097 0.41013 0.41319 0.41670 0.42556 0.42887 0.43336 0.44185 0.44533 0.45467 0.45859 0.46283 0.47928 0.48541 0.49376 0.50338 0.51254 0.52192 0.53143 0.53478 0.54046 0.54510 0.56086 0.57097 0.57863 0.58641 0.59053 0.60613 0.62456 0.63561 0.65631 0.66680 0.68690 0.69325 0.71108 0.71534 0.72906 0.75822 0.76783 0.78137 0.79720 0.81534 0.82617 0.82917 0.85742 0.86029 0.87008 0.88384 0.90040 0.91634 0.92392 0.92996 0.94767 0.96075 0.97607 0.97804 0.98345 0.99768 1.01539 1.02935 1.03506 1.04636 1.05768 1.08060 1.08956 1.09310 1.10027 1.11307 1.12720 1.14346 1.15287 1.16575 1.20583 1.21401 1.22916 1.23915 1.25758 1.30074 1.30846 1.32931 1.34056 1.34397 1.41724 1.43565 1.46106 1.51500 1.61131 1.62023 1.68249 1.73102 1.79379 22.32359 22.44491 22.51270 22.54506 22.57685 22.60524 22.61714 22.62308 22.64060 22.66589 22.67834 22.69401 22.69609 22.71052 22.72723 22.74597 22.75960 22.80503 41.51992 41.52304 41.55662 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 O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.449809 -0.189877 -0.436336 0.393616 -0.155128 -0.099697 -0.165776 -0.517168 -0.248813 -0.488365 -0.631774 -0.507197 0.073160 -0.811122 0.251563 -0.585802 0.318865 -0.346379 -0.583461 -0.410784 0.293517 0.229451 0.244329 0.205461 0.196731 0.231264 0.238059 0.226536 0.198291 0.253371 0.265166 0.222156 0.219025 0.259168 0.225864 0.218563 0.223374 0.226361 0.363336 0.224690 0.223516 0.250080 0.351978 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O C C C C C C C C C C C C C C C C C C -0.086474 -0.189877 -0.084359 0.393616 0.074323 0.144632 0.039685 -0.089173 -0.010754 -0.063537 -0.113238 -0.066015 0.073160 -0.107527 0.251563 -0.136067 0.318865 -0.121689 -0.359945 -0.160704 0.293517 0.00000 9.61209335e-01 9.53554346e-01 -2.00381431e-01 2.64758027e+02 -3.05956690e+00 1.91103700e+02 4.37060035e+00 5.92832548e+00 1.26481181e+02 -15.9980 -1.9717 -0.0007 -0.0006 -0.0005 8.2731 29.5796 56.4731 84.8707 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 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 29.4907 56.4627 84.8633 97.2877 113.0197 157.5016 182.6516 202.9912 212.7376 226.9427 229.0436 252.8355 267.9899 283.1489 294.3824 340.1014 351.2422 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