Gaussian 09 GINC-KIMIK2020 CBGUSER 000108526 EM64L-G09RevD.01 3-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 334.2655999999998 0 1 AuxInfo=1/0/N:10,11,26,27,18,19,15,16,21,22,23,24,17,13,12,9,20,25,7,8,14,6,5,3,4,2,1/E:(1,2)(3,4)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,17.3,18.3,19.3,20.3,21.3,27.1/rA:54O1NNNCCC3C3CCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s3;s5;s6;s2s7;s2;s6;s6;s5;s9;s1s3s13;s7;s8;s12;s15;s16s18;s17;s20;s20;s21;s22;s4s23s24;s4;s4;s9;s9;s3;s10;s10;s10;s11;s11;s11;s12;s13;s13;s15;s16;s17;s18;s19;s21;s22;s23;s24;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28259.inp" -scrdir="/scratch/" chk=000108526.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 000108526 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 24 26 26 26 27 27 27 14 5 8 9 5 14 30 25 26 27 6 12 7 10 11 8 15 16 13 28 29 31 32 33 34 35 36 17 37 14 38 39 18 40 19 41 20 42 19 43 44 21 22 23 45 24 46 25 47 25 48 49 50 51 52 53 54 1.2295 1.4717 1.3845 1.4465 1.4627 1.3834 1.0156 1.4103 1.4495 1.4495 1.592 1.5111 1.5197 1.5449 1.5349 1.4018 1.3887 1.3871 1.523 1.0971 1.0955 1.097 1.0954 1.0966 1.0951 1.0968 1.0957 1.342 1.0868 1.5144 1.0954 1.0959 1.3945 1.0846 1.3977 1.0853 1.4725 1.0873 1.4011 1.0866 1.0866 1.3858 1.386 1.3948 1.0852 1.3948 1.0868 1.3949 1.0864 1.395 1.0862 1.0957 1.0959 1.095 1.0959 1.0958 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 5 5 8 5 5 14 25 25 26 2 2 2 3 3 6 5 5 5 7 7 10 6 6 8 2 2 7 2 2 2 13 13 28 6 6 6 31 31 32 6 6 6 34 34 35 5 5 17 9 9 9 14 14 38 1 1 3 7 7 18 8 8 19 12 12 20 15 15 19 16 16 18 17 17 21 20 20 23 20 20 24 21 21 25 22 22 25 4 4 23 4 4 4 49 49 50 4 4 4 52 52 53 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 8 9 9 14 30 30 26 27 27 3 6 12 6 12 12 7 10 11 10 11 11 8 15 15 7 16 16 13 28 29 28 29 29 31 32 33 32 33 33 34 35 36 35 36 36 17 37 37 14 38 39 38 39 39 3 13 13 18 40 40 19 41 41 20 42 42 19 43 43 18 44 44 21 22 22 23 45 45 24 46 46 25 47 47 25 48 48 23 24 24 49 50 51 50 51 51 52 53 54 53 54 54 108.8061 123.5541 124.1704 123.98 118.3783 117.0789 120.4253 120.4285 119.143 109.7517 105.1708 107.344 113.602 107.1428 113.6368 100.3936 112.7033 114.519 107.4583 112.549 108.848 109.5187 128.8633 121.429 111.8923 128.0675 120.0398 110.1178 109.3446 110.7436 109.3711 109.3131 107.9094 111.2925 111.3414 111.9182 107.0013 106.9997 108.0416 111.1826 111.0883 112.3538 106.9173 108.7783 106.2507 123.4058 116.0452 120.5434 111.3721 109.6487 110.9765 108.8558 108.0521 107.838 123.4979 121.8915 114.5748 118.4371 121.362 120.187 118.9718 121.3632 119.6564 125.2483 120.1668 114.5844 120.4543 119.8487 119.6913 120.6519 119.7136 119.6345 119.3511 119.3436 121.3053 119.3488 123.2073 117.4235 119.3493 121.5029 119.1473 120.0017 118.1776 121.8124 119.9957 118.1234 121.8763 120.0005 120.0003 119.9992 111.1542 111.4683 110.7518 106.6879 107.4674 109.1417 111.1168 111.4938 110.7603 106.6568 107.4897 109.153 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 9 9 9 5 5 9 9 5 5 5 8 8 8 14 14 14 30 30 30 5 5 30 30 26 26 27 27 25 25 25 27 27 27 25 25 25 26 26 26 2 2 2 3 3 3 12 12 12 2 2 3 3 6 6 5 5 10 10 11 11 5 5 5 7 7 7 11 11 11 5 5 5 7 7 7 10 10 10 6 6 15 15 6 6 8 8 2 2 7 7 2 2 2 28 28 28 29 29 29 5 5 37 37 9 9 38 38 39 39 7 7 40 40 8 8 41 41 12 12 42 42 15 15 43 43 17 17 22 22 17 17 21 21 20 20 45 45 20 20 46 46 21 21 47 47 22 22 48 48 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 5 5 5 5 5 5 8 8 8 8 9 9 9 9 9 9 5 5 5 5 5 5 14 14 14 14 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 15 15 15 15 16 16 16 16 13 13 13 13 13 13 13 13 13 17 17 17 17 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 3 6 12 3 6 12 7 16 7 16 13 28 29 13 28 29 2 6 12 2 6 12 1 13 1 13 23 24 23 24 49 50 51 49 50 51 52 53 54 52 53 54 7 10 11 7 10 11 7 10 11 17 37 17 37 17 37 8 15 8 15 8 15 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 2 16 2 16 18 40 18 40 19 41 19 41 14 38 39 14 38 39 14 38 39 20 42 20 42 1 3 1 3 1 3 19 43 19 43 18 44 18 44 21 22 21 22 16 44 16 44 23 45 23 45 24 46 24 46 25 47 25 47 25 48 25 48 4 24 4 24 4 23 4 23 -140.5529 -17.9964 103.328 19.1383 141.6947 -96.9808 8.159 -171.6229 -151.3785 28.8396 22.2873 -97.9094 143.3093 178.8901 58.6934 -60.0879 -34.7434 -152.1517 81.5027 154.1253 36.717 -89.6286 -172.8907 4.9655 -1.6535 176.2027 30.0107 -150.0129 -150.6435 29.3328 161.1188 42.2346 -79.4881 -18.2353 -137.1195 101.1578 161.0256 42.1885 -79.5721 -19.6202 -138.4573 99.7821 19.9667 -94.0733 140.7756 140.0053 25.9653 -99.1858 -97.1514 148.8086 23.6574 154.1461 -25.0014 36.317 -142.8306 -90.0079 90.8445 -15.9432 169.0744 102.0283 -72.9541 -138.1517 46.8659 170.0378 -70.6745 50.3648 60.3688 179.6565 -59.3042 -61.7804 57.5072 178.5465 60.507 179.4489 -61.6774 174.3415 -66.7167 52.1571 -66.6466 52.2952 171.169 5.9858 -174.2125 -178.5919 1.2098 174.3163 -4.3295 -0.1397 -178.7855 178.3916 -0.5332 -1.3746 179.7005 -52.0359 -172.5821 68.3897 68.1448 -52.4014 -171.4296 -173.9105 65.5432 -53.485 -179.5732 0.6986 -0.4625 179.8093 -141.9651 40.1404 -20.9539 161.1516 95.903 -81.9914 -0.7308 -179.8537 177.9315 -1.1914 0.5153 -179.4246 179.4589 -0.481 -19.9912 160.0059 159.7503 -20.2526 0.5503 -179.5098 179.6745 -0.3855 -179.9998 -1.6873 0.0031 178.3157 -179.9979 -0.2642 -0.0009 179.7329 -0.012 178.9543 -178.4215 0.5449 0.0076 179.2425 -179.7325 -0.4976 179.9951 0.0188 1.0673 -178.909 -179.9929 -0.0166 0.8017 -179.2219 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 321 324 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= 23436 NPrTT= 118989 LenC2= 19276 LenP2D= 58938. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 5.31D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 321 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00070 0.00137 0.00276 0.00299 0.00394 0.00601 0.00771 0.00985 0.01053 0.01140 0.01161 0.01340 0.01417 0.01597 0.01609 0.01707 0.01888 0.01980 0.02064 0.02095 0.02120 0.02125 0.02146 0.02148 0.02157 0.02177 0.02191 0.02199 0.02203 0.02206 0.02217 0.02256 0.02274 0.02561 0.03013 0.03458 0.04365 0.04705 0.05062 0.05283 0.05402 0.05586 0.05602 0.05630 0.05982 0.06254 0.06472 0.07235 0.07246 0.07501 0.07537 0.07552 0.08938 0.09206 0.09682 0.10218 0.10802 0.12322 0.14911 0.15531 0.15860 0.15941 0.15963 0.15988 0.15996 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16006 0.16014 0.16019 0.16030 0.16056 0.16072 0.16157 0.16255 0.16293 0.16384 0.16986 0.20458 0.21520 0.21873 0.22013 0.22162 0.22519 0.22704 0.22866 0.23134 0.23836 0.24395 0.24869 0.24912 0.25007 0.25328 0.25962 0.27850 0.28191 0.28457 0.29145 0.29390 0.29853 0.31593 0.32169 0.33991 0.34030 0.34055 0.34068 0.34120 0.34145 0.34149 0.34158 0.34170 0.34192 0.34208 0.34212 0.34228 0.34277 0.34300 0.34354 0.35090 0.35148 0.35153 0.35199 0.35212 0.35298 0.35327 0.35360 0.35402 0.35441 0.35450 0.36018 0.37235 0.38396 0.39015 0.39336 0.42322 0.42593 0.42968 0.43934 0.44778 0.45064 0.45451 0.45963 0.46327 0.46658 0.46827 0.47060 0.47365 0.47838 0.50023 0.57386 0.89557 RFO step: Lambda=-4.12285031D-08. 1 2 0.00111028 0.00000079 0.00000060 0.00000042 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 2.39464 2.83709 2.63679 2.76390 2.77673 2.62298 1.93175 2.64189 2.77418 2.77399 3.03598 2.89098 2.91021 2.94477 2.91406 2.69675 2.64343 2.66999 2.93557 2.09611 2.10197 2.08719 2.09245 2.08537 2.09048 2.08954 2.08318 2.57764 2.07681 2.89751 2.08029 2.08973 2.69194 2.07259 2.68156 2.06935 2.77937 2.08019 2.67150 2.06944 2.07200 2.69300 2.69044 2.65018 2.07177 2.65416 2.07455 2.71129 2.06675 2.70551 2.06638 2.08132 2.09632 2.09623 2.08121 2.09650 2.09603 1.91756 2.13030 2.20581 2.14102 2.09261 2.04353 2.09717 2.09404 2.09195 1.88581 1.77422 1.90403 1.97835 1.96470 1.94488 1.75065 1.93594 1.97973 1.87677 1.99832 1.91534 1.90319 2.27551 2.09937 1.91607 2.25158 2.11551 1.92767 1.89793 1.94895 1.91491 1.90499 1.86833 1.90436 1.95822 1.94117 1.87245 1.89026 1.89498 1.94056 1.91720 1.95559 1.87816 1.88038 1.88943 2.19013 1.97835 2.11468 1.99674 1.92826 1.90808 1.87640 1.86924 1.88096 2.13194 2.15460 1.99606 2.08216 2.10578 2.09525 2.05653 2.12050 2.10615 2.22719 2.04627 2.00973 2.09366 2.09520 2.09432 2.11893 2.07836 2.08587 2.16323 2.08272 2.03724 2.12731 2.08985 2.06603 2.13472 2.07499 2.07347 2.11348 2.07298 2.09673 2.10630 2.07569 2.10120 2.11615 2.11971 2.04732 1.90987 1.95304 1.95211 1.88172 1.88170 1.88270 1.91061 1.95255 1.95048 1.88292 1.88232 1.88238 -2.57506 -0.48887 1.56695 0.80997 2.89615 -1.33121 0.26044 -2.88881 -3.13770 -0.00377 -0.20099 -2.30317 1.92229 -3.05714 1.12386 -0.93387 -0.64216 -2.59424 1.46149 2.37824 0.42615 -1.80130 3.07785 -0.09917 0.05426 -3.12276 -0.01126 3.13022 3.13805 -0.00366 -3.13363 1.06503 -1.04972 0.00025 -2.08427 2.08417 -3.13116 1.06582 -1.04701 0.01812 -2.06809 2.10227 0.50377 -1.47557 2.64271 2.52308 0.54374 -1.62116 -1.52238 2.78147 0.61657 2.21930 -0.91398 0.12616 -3.00713 -2.11886 1.03103 -0.38551 2.86685 1.63871 -1.39211 -2.51132 0.74104 2.90958 -1.30101 0.82543 1.01137 3.08396 -1.07278 -1.17242 0.90017 3.02662 1.04994 3.12696 -1.05546 3.04504 -1.16112 0.93964 -1.12613 0.95089 3.05166 0.10340 -3.03124 -3.13587 0.01268 3.02367 -0.11666 0.00338 -3.13695 3.13664 -0.00091 -0.01338 3.13225 -0.59375 -2.71391 1.50211 1.49823 -0.62193 -2.68909 -2.74280 1.42023 -0.64694 -3.13178 0.00907 0.00090 -3.14143 -2.41290 0.76464 -0.26448 2.91306 1.75290 -1.35274 -0.01819 3.12827 3.12215 -0.01457 -0.00171 -3.13623 3.13588 0.00136 -0.02044 3.12315 3.12187 -0.01772 0.01754 -3.13115 -3.12892 0.00558 -3.14041 -0.00017 -0.00076 3.13948 3.14082 -0.00154 0.00108 -3.14128 -0.00047 3.14138 -3.14073 0.00112 -0.00016 -3.14132 -3.14099 0.00104 -3.14033 0.00138 0.00100 -3.14048 3.14064 -0.00107 -0.00139 3.14009 -0.00003 -0.00002 0.00002 0.00003 0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00001 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0.00001 -0.00001 0.00006 0.00004 0.00006 -0.00009 0.00005 -0.00007 -0.00003 0.00007 0.00002 -0.00011 0.00005 0.00004 0.00005 -0.00004 0.00011 -0.00004 -0.00007 0.00010 0.00000 -0.00004 -0.00006 0.00002 -0.00004 -0.00002 -0.00006 0.00007 -0.00001 0.00008 -0.00007 -0.00001 -0.00001 0.00002 -0.00005 -0.00001 0.00005 0.00004 -0.00005 0.00001 -0.00004 0.00003 0.00001 -0.00003 0.00003 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00003 0.00002 -0.00009 0.00012 -0.00003 0.00001 -0.00015 0.00010 -0.00009 0.00012 0.00002 0.00000 0.00000 0.00000 -0.00004 0.00002 0.00002 -0.00055 -0.00057 -0.00063 0.00148 0.00146 0.00141 0.00061 0.00040 -0.00158 -0.00179 -0.00144 -0.00136 -0.00135 0.00095 0.00103 0.00104 -0.00081 -0.00070 -0.00057 -0.00119 -0.00109 -0.00095 0.00033 0.00027 0.00068 0.00062 0.00018 0.00023 0.00092 0.00097 -0.00188 -0.00168 -0.00167 -0.00262 -0.00241 -0.00240 -0.00068 -0.00064 -0.00066 0.00005 0.00009 0.00007 0.00031 0.00018 0.00012 0.00017 0.00004 -0.00002 0.00008 -0.00004 -0.00011 0.00061 0.00035 0.00057 0.00031 0.00062 0.00036 0.00003 -0.00002 0.00002 -0.00003 0.00001 -0.00004 0.00023 0.00012 0.00019 0.00027 0.00016 0.00023 0.00037 0.00027 0.00034 0.00002 0.00001 -0.00008 -0.00012 -0.00014 -0.00023 -0.00003 -0.00005 -0.00014 -0.00036 -0.00017 -0.00032 -0.00013 0.00012 0.00011 0.00007 0.00006 0.00031 0.00028 0.00007 0.00005 0.00085 0.00086 0.00093 0.00072 0.00072 0.00079 0.00080 0.00080 0.00087 -0.00014 -0.00029 0.00014 -0.00001 -0.00034 -0.00028 -0.00032 -0.00026 -0.00038 -0.00032 0.00004 0.00000 0.00005 0.00002 0.00004 0.00000 0.00007 0.00002 0.00058 0.00053 0.00072 0.00068 -0.00010 -0.00006 -0.00006 -0.00002 0.00008 0.00013 0.00013 0.00017 -0.00005 -0.00005 -0.00009 -0.00009 -0.00011 -0.00015 -0.00016 -0.00019 0.00004 -0.00008 0.00004 -0.00007 0.00010 0.00005 0.00014 0.00009 -0.00007 -0.00002 0.00005 0.00010 2.39462 2.83697 2.63690 2.76403 2.77681 2.62304 1.93173 2.64187 2.77418 2.77399 3.03609 2.89090 2.91028 2.94469 2.91408 2.69671 2.64344 2.66995 2.93564 2.09607 2.10196 2.08719 2.09246 2.08536 2.09046 2.08955 2.08317 2.57764 2.07682 2.89749 2.08029 2.08972 2.69194 2.07258 2.68157 2.06934 2.77934 2.08018 2.67149 2.06944 2.07199 2.69301 2.69041 2.65016 2.07176 2.65417 2.07455 2.71128 2.06677 2.70552 2.06637 2.08131 2.09628 2.09625 2.08121 2.09650 2.09602 1.91750 2.12993 2.20573 2.14075 2.09282 2.04356 2.09714 2.09416 2.09186 1.88570 1.77416 1.90429 1.97840 1.96469 1.94476 1.75055 1.93592 1.97987 1.87693 1.99815 1.91532 1.90323 2.27551 2.09933 1.91600 2.25158 2.11558 1.92768 1.89782 1.94895 1.91490 1.90505 1.86838 1.90442 1.95813 1.94122 1.87238 1.89023 1.89505 1.94058 1.91709 1.95564 1.87820 1.88043 1.88939 2.19024 1.97831 2.11461 1.99684 1.92826 1.90804 1.87634 1.86927 1.88092 2.13193 2.15454 1.99613 2.08215 2.10586 2.09518 2.05651 2.12049 2.10618 2.22714 2.04626 2.00978 2.09370 2.09515 2.09433 2.11889 2.07839 2.08589 2.16320 2.08275 2.03723 2.12731 2.08986 2.06601 2.13472 2.07500 2.07347 2.11350 2.07298 2.09671 2.10631 2.07566 2.10122 2.11606 2.11983 2.04729 1.90987 1.95289 1.95221 1.88163 1.88182 1.88272 1.91061 1.95255 1.95048 1.88288 1.88234 1.88240 -2.57560 -0.48944 1.56633 0.81145 2.89762 -1.32980 0.26105 -2.88841 -3.13928 -0.00556 -0.20243 -2.30453 1.92093 -3.05619 1.12489 -0.93284 -0.64297 -2.59495 1.46093 2.37704 0.42507 -1.80225 3.07818 -0.09890 0.05494 -3.12214 -0.01108 3.13045 3.13896 -0.00270 -3.13552 1.06335 -1.05139 -0.00236 -2.08668 2.08177 -3.13185 1.06518 -1.04767 0.01817 -2.06799 2.10235 0.50407 -1.47539 2.64283 2.52324 0.54378 -1.62119 -1.52229 2.78143 0.61646 2.21991 -0.91364 0.12673 -3.00682 -2.11824 1.03139 -0.38548 2.86683 1.63873 -1.39214 -2.51132 0.74100 2.90981 -1.30089 0.82562 1.01164 3.08412 -1.07255 -1.17204 0.90044 3.02696 1.04996 3.12697 -1.05554 3.04492 -1.16126 0.93942 -1.12616 0.95084 3.05152 0.10303 -3.03141 -3.13620 0.01255 3.02380 -0.11655 0.00346 -3.13689 3.13695 -0.00063 -0.01330 3.13230 -0.59290 -2.71305 1.50304 1.49895 -0.62120 -2.68830 -2.74200 1.42103 -0.64607 -3.13192 0.00879 0.00104 -3.14143 -2.41324 0.76436 -0.26480 2.91280 1.75253 -1.35306 -0.01815 3.12827 3.12220 -0.01456 -0.00167 -3.13623 3.13595 0.00138 -0.01987 3.12368 3.12259 -0.01705 0.01744 -3.13120 -3.12898 0.00556 -3.14032 -0.00004 -0.00064 3.13965 3.14077 -0.00159 0.00099 -3.14137 -0.00058 3.14123 -3.14088 0.00093 -0.00012 -3.14140 -3.14095 0.00096 -3.14023 0.00143 0.00114 -3.14038 3.14057 -0.00109 -0.00134 3.14018 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000007 0.006023 0.001110 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.356288e-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 R55 R56 R57 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 24 26 26 26 27 27 27 14 5 8 9 5 14 30 25 26 27 6 12 7 10 11 8 15 16 13 28 29 31 32 33 34 35 36 17 37 14 38 39 18 40 19 41 20 42 19 43 44 21 22 23 45 24 46 25 47 25 48 49 50 51 52 53 54 1.2672 1.5013 1.3953 1.4626 1.4694 1.388 1.0222 1.398 1.468 1.4679 1.6066 1.5298 1.54 1.5583 1.5421 1.4271 1.3988 1.4129 1.5534 1.1092 1.1123 1.1045 1.1073 1.1035 1.1062 1.1057 1.1024 1.364 1.099 1.5333 1.1008 1.1058 1.4245 1.0968 1.419 1.0951 1.4708 1.1008 1.4137 1.0951 1.0965 1.4251 1.4237 1.4024 1.0963 1.4045 1.0978 1.4348 1.0937 1.4317 1.0935 1.1014 1.1093 1.1093 1.1013 1.1094 1.1092 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 5 5 8 5 5 14 25 25 26 2 2 2 3 3 6 5 5 5 7 7 10 6 6 8 2 2 7 2 2 2 13 13 28 6 6 6 31 31 32 6 6 6 34 34 35 5 5 17 9 9 9 14 14 38 1 1 3 7 7 18 8 8 19 12 12 20 15 15 19 16 16 18 17 17 21 20 20 23 20 20 24 21 21 25 22 22 25 4 4 23 4 4 4 49 49 50 4 4 4 52 52 53 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 8 9 9 14 30 30 26 27 27 3 6 12 6 12 12 7 10 11 10 11 11 8 15 15 7 16 16 13 28 29 28 29 29 31 32 33 32 33 33 34 35 36 35 36 36 17 37 37 14 38 39 38 39 39 3 13 13 18 40 40 19 41 41 20 42 42 19 43 43 18 44 44 21 22 22 23 45 45 24 46 46 25 47 47 25 48 48 23 24 24 49 50 51 50 51 51 52 53 54 53 54 54 109.8683 122.057 126.3836 122.6714 119.8977 117.0859 120.1588 119.9799 119.8599 108.0488 101.6552 109.0926 113.3513 112.5691 111.4335 100.3047 110.9211 113.43 107.5309 114.495 109.7409 109.0447 130.3769 120.2851 109.7827 129.006 121.2099 110.4474 108.7432 111.6663 109.7165 109.1481 107.0476 109.112 112.1976 111.2209 107.2836 108.3038 108.5741 111.1861 109.8476 112.047 107.6109 107.738 108.2562 125.485 113.3511 121.1621 114.4045 110.4809 109.3247 107.5095 107.0997 107.7708 122.1514 123.4493 114.366 119.2989 120.6523 120.0488 117.8304 121.4955 120.6737 127.6085 117.2425 115.149 119.9579 120.046 119.9955 121.4058 119.0812 119.5118 123.9437 119.3311 116.7251 121.8858 119.7394 118.3748 122.3106 118.8881 118.8012 121.0937 118.7728 120.1336 120.682 118.928 120.3899 121.2465 121.4507 117.3028 109.4273 111.9008 111.8479 107.8145 107.8132 107.8709 109.4696 111.8731 111.7543 107.8833 107.8493 107.8524 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 9 9 9 5 5 9 9 5 5 5 8 8 8 14 14 14 30 30 30 5 5 30 30 26 26 27 27 25 25 25 27 27 27 25 25 25 26 26 26 2 2 2 3 3 3 12 12 12 2 2 3 3 6 6 5 5 10 10 11 11 5 5 5 7 7 7 11 11 11 5 5 5 7 7 7 10 10 10 6 6 15 15 6 6 8 8 2 2 7 7 2 2 2 28 28 28 29 29 29 5 5 37 37 9 9 38 38 39 39 7 7 40 40 8 8 41 41 12 12 42 42 15 15 43 43 17 17 22 22 17 17 21 21 20 20 45 45 20 20 46 46 21 21 47 47 22 22 48 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 5 5 5 5 5 5 8 8 8 8 9 9 9 9 9 9 5 5 5 5 5 5 14 14 14 14 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 15 15 15 15 16 16 16 16 13 13 13 13 13 13 13 13 13 17 17 17 17 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 3 6 12 3 6 12 7 16 7 16 13 28 29 13 28 29 2 6 12 2 6 12 1 13 1 13 23 24 23 24 49 50 51 49 50 51 52 53 54 52 53 54 7 10 11 7 10 11 7 10 11 17 37 17 37 17 37 8 15 8 15 8 15 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 2 16 2 16 18 40 18 40 19 41 19 41 14 38 39 14 38 39 14 38 39 20 42 20 42 1 3 1 3 1 3 19 43 19 43 18 44 18 44 21 22 21 22 16 44 16 44 23 45 23 45 24 46 24 46 25 47 25 47 25 48 25 48 4 24 4 24 4 23 4 -147.5399 -28.0102 89.7799 46.4077 165.9374 -76.2726 14.9223 -165.5165 -179.7769 -0.2158 -11.5157 -131.9618 110.1388 -175.1614 64.3925 -53.5069 -36.7928 -148.6391 83.7374 136.2629 24.4167 -103.2068 176.3479 -5.682 3.1087 -178.9212 -0.6449 179.3481 179.797 -0.21 -179.5441 61.0215 -60.1446 0.0146 -119.4199 119.414 -179.4024 61.0668 -59.9892 1.0382 -118.4926 120.4514 28.8637 -84.544 151.4162 144.5618 31.1541 -92.8857 -87.2257 159.3666 35.3268 127.1568 -52.3674 7.2284 -172.2958 -121.4019 59.0739 -22.0881 164.2585 93.8912 -79.7622 -143.8883 42.4583 166.7069 -74.5426 47.2938 57.9475 176.698 -61.4657 -67.1745 51.576 173.4124 60.1569 179.1616 -60.4734 174.4678 -66.5275 53.8376 -64.5226 54.4822 174.8472 5.9241 -173.6772 -179.6723 0.7265 173.2438 -6.6841 0.1939 -179.734 179.7164 -0.0522 -0.7664 179.465 -34.0196 -155.4956 86.0645 85.8421 -35.6339 -154.0738 -157.151 81.373 -37.0669 -179.4379 0.5199 0.0517 -179.9905 -138.2489 43.8109 -15.1537 166.9061 100.434 -77.5062 -1.0423 179.2367 178.886 -0.835 -0.0978 -179.6928 179.6728 0.0778 -1.1712 178.9431 178.8702 -1.0155 1.0051 -179.4016 -179.2738 0.3195 -179.932 -0.0095 -0.0436 179.8789 179.9556 -0.0882 0.0618 -179.982 -0.0269 179.9879 -179.9504 0.0643 -0.0093 -179.9844 -179.9655 0.0594 -179.9277 0.0789 0.0573 -179.936 179.9456 -0.0611 -0.0797 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 334.2655999999998 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0.01608 0.00523 0.00564 -0.01615 -0.00852 -0.00042 -0.00310 0.01811 -0.00951 0.00777 -0.01624 0.00735 0.05543 -0.00071 -0.00839 0.04542 0.01347 -0.04718 0.00826 -0.04039 0.08754 0.02684 0.00739 0.00395 0.00579 0.00494 0.02397 -0.00870 0.00176 -0.01768 -0.01230 -0.00672 -0.01044 -0.01673 -0.01069 0.00237 0.00946 -0.01311 0.00096 0.00928 0.03219 0.01190 0.00530 0.05456 -0.01885 -0.00244 0.03017 0.00779 -0.01902 0.01720 0.03311 -0.00581 0.06467 -0.05125 -0.02356 0.01206 -0.04437 -0.03960 0.02982 0.01579 0.01100 0.01037 0.00433 0.00919 0.03147 -0.04022 0.02442 -0.01996 -0.01116 0.01851 0.00067 -0.02177 -0.01391 0.00380 -0.00062 0.00807 0.00543 0.01084 0.00051 -0.00248 0.00369 0.01465 -0.01932 0.03914 -0.00863 -0.00085 0.00156 -0.00199 -0.00637 0.00566 0.05806 0.00186 -0.03758 0.01227 -0.00598 -0.01198 0.01186 0.01861 -0.02720 -0.00400 -0.02011 0.01185 -0.01735 -0.02000 -0.00187 0.02429 0.01601 -0.03861 0.01736 0.04141 -0.02426 0.02347 -0.02995 -0.05159 0.02976 -0.00630 -0.00367 0.01673 -0.02811 -0.02267 0.04068 0.01103 -0.01739 0.06902 -0.01130 0.01476 -0.01725 0.00252 0.01959 0.04625 -0.06981 -0.04133 0.03268 -0.01773 0.01271 -0.03392 -0.08059 -0.03264 0.04594 0.01293 0.00531 -0.00661 0.03240 -0.01461 0.00851 -0.03427 0.03502 0.00017 0.03834 0.03113 0.03824 0.01660 -0.02832 0.00624 -0.04908 -0.01019 0.05596 0.04471 0.07840 0.02718 0.00274 0.04598 -0.08714 0.19758 0.07999 0.01193 -0.14340 0.17729 -0.05144 0.02988 -0.00798 0.02479 -0.08496 -0.01506 -0.01832 -0.06442 0.07006 -0.01295 -0.40594 -0.28350 -0.27765 0.21778 0.54861 -0.16383 0.12616 -0.34728 -0.06334 -0.00218 -0.03384 -0.15036 -0.72088 0.42556 0.00011 0.03304 0.10611 0.09648 0.11681 0.19696 0.08046 0.02077 -0.03759 -0.03331 0.16691 0.05630 0.46083 0.19572 0.14951 -0.31470 0.01103 0.04370 -0.09418 -0.03388 -0.06135 -0.06666 -0.20033 0.00477 0.04250 0.11160 0.04374 -0.00880 -0.00249 0.00440 -0.00209 0.00045 0.00230 0.01555 -0.00610 0.01371 0.00001 -0.00391 0.00461 0.00061 0.00267 -0.00114 -0.00072 -0.00105 -0.00042 0.00092 -0.00103 0.00406 -0.00008 0.00262 -0.00199 -0.00005 -0.00007 0.00725 0.00005 -0.00021 0.00000 -0.00001 0.00001 -0.00082 -0.00001 0.00009 -0.00026 0.00000 0.00004 0.00002 -0.00034 0.00426 -0.00001 0.00011 0.00030 0.00011 0.00008 0.00004 0.00001 0.00001 0.00021 -0.00044 0.00002 0.00008 0.00001 0.00002 0.00005 -0.00014 -0.00035 -0.00701 0.00016 0.00005 -0.00023 -0.00030 -0.00079 -0.00038 0.00091 -0.00036 -0.00016 -0.00368 0.00150 0.00233 0.00087 0.00779 -0.00694 -0.00634 -0.00829 -0.00375 -0.01068 -0.00148 0.00291 0.00073 0.02880 -0.01757 0.01021 0.00200 -0.00448 -0.03529 -0.06317 -0.04414 -0.01906 -0.00191 -0.02783 0.00066 -0.00664 0.00064 -0.00041 -0.00319 -0.01211 0.00524 0.12552 0.04080 -0.02138 -0.00960 -0.03589 -0.03507 0.00928 0.00429 0.00004 -0.01016 -0.00445 0.00171 -0.00450 0.01681 -0.01415 0.00486 -0.01696 0.00504 0.04562 -0.00071 -0.02031 0.04542 0.01391 -0.05469 0.01047 -0.06072 0.13254 0.05443 0.08082 0.00946 0.00970 0.01779 0.05942 -0.07363 0.26361 -0.29960 -0.81583 -0.38165 0.00643 -0.55583 -0.25544 0.00228 0.04253 -0.12743 0.08223 -0.03416 0.34052 0.11248 0.00277 0.56883 -0.19175 -0.02935 -0.02010 0.19659 -0.42261 0.32208 0.56709 -0.15667 0.81533 -0.83411 -0.63558 0.14167 -0.49244 -0.44707 0.24803 0.15368 0.01994 0.23086 -0.00328 0.02581 0.33672 -0.79767 0.01971 -0.03673 -0.08092 0.15521 0.00158 -0.18139 -0.11585 0.06595 -0.01415 0.07271 -0.01125 0.08470 0.02363 -0.00375 0.03589 0.23239 -0.29881 0.43178 -0.13706 -0.01755 0.02925 -0.00301 -0.02870 0.18553 0.33627 0.00203 -0.24945 0.11170 -0.02578 -0.00627 0.05631 0.12980 -0.17706 0.00074 -0.12457 0.11301 -0.09314 -0.06120 -0.02051 0.19164 0.25159 -0.12717 0.07813 0.02924 -0.00591 0.07660 -0.15392 -0.36564 0.22967 0.08372 -0.14879 0.05094 -0.24995 -0.15968 0.09836 -0.02318 -0.10125 0.13537 -0.03636 -0.01106 -0.09385 0.07178 0.04235 0.19681 -0.17396 -0.18857 0.09679 -0.06581 -0.05337 0.09484 -0.19104 -0.19117 0.15757 -0.15308 -0.21345 -0.27177 0.23759 -0.04189 0.06260 0.12206 -0.11442 -0.02078 0.21599 0.17053 -0.24220 0.05997 -0.08366 0.16806 -0.09866 0.15059 -0.03057 -0.11366 -0.00724 -0.08395 -0.09593 -0.09862 0.59284 -0.85073 -0.36971 -0.16943 0.81363 -0.85118 0.11635 -0.25379 0.04097 0.07025 -0.24424 0.14952 -0.08635 0.04826 0.01407 0.01461 0.45677 0.38114 0.42011 -0.40086 -0.68763 0.32030 -0.10296 0.69679 0.09913 0.02657 0.03167 0.18799 1.16651 -0.97483 -0.18570 0.33626 -0.21660 0.25341 -0.44915 -0.25869 -0.07168 -0.50627 -0.07523 0.00336 -0.40725 0.03306 -0.11323 -0.43909 -0.10038 0.38171 -0.03501 -0.07168 0.01118 0.01950 -0.09389 0.00960 -0.00274 0.03611 -0.23123 0.21828 0.04894 -0.00583 0.01191 -0.00849 0.00247 -0.00078 -0.00557 -0.11426 0.03261 -0.12847 0.00926 0.00983 -0.06609 -0.00490 -0.01353 0.00249 0.00357 0.00210 0.00692 -0.00807 0.00927 -0.01581 -0.00209 -0.00968 0.00726 0.00058 -0.00353 0.04820 -0.00139 -0.00015 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 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 -3.3142 3.4424 -0.1808 4.7819 -130.5725 -180.1379 -147.8919 -1.1813 0.6747 -1.6560 22.2949 -27.2704 4.9755 -1.1813 0.6747 -1.6560 -247.1740 123.8739 -15.7633 -21.1992 38.3947 -26.2501 35.2745 -12.7995 -5.1649 29.3493 -11445.0790 -3601.2077 -1507.4371 -178.3950 -9.9335 238.9004 23.0077 -51.6760 16.7720 -2566.5061 -2340.9645 -695.6591 -88.3508 -12.0501 12.5537 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.2655999999998 AuxInfo=1/0/N:10,11,26,27,18,19,15,16,21,22,23,24,17,13,12,9,20,25,7,8,14,6,5,3,4,2,1/E:(1,2)(3,4)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,17.3,18.3,19.3,20.3,21.3,27.1/rA:54O1NNNCCC3C3CCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s3;s5;s6;s2s7;s2;s6;s6;s5;s9;s1s3s13;s7;s8;s12;s15;s16s18;s17;s20;s20;s21;s22;s4s23s24;s4;s4;s9;s9;s3;s10;s10;s10;s11;s11;s11;s12;s13;s13;s15;s16;s17;s18;s19;s21;s22;s23;s24;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3033774 0.0936900 0.0823204 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= 311 311 311 311 311 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 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= 23436 NPrTT= 118989 LenC2= 19172 LenP2D= 58448. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 5.04D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 309 309 309 309 310 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1130.04993053568 -1130.10356018248 -0.053629646796 -1130.37488900562 -0.271328823144 -1129.11453541642 1.260353589199 -1130.44285757596 -1.328322159536 -1130.56461199354 -0.121754417585 -1130.57236126438 -0.007749270838 -1130.57368195235 -0.001320687973 -1130.57391792253 -0.000235970173 -1130.57394675831 -0.000028835782 -1130.57403530315 -0.000088544840 -1130.57404641495 -0.000011111806 -1130.57403591428 0.000010500671 -1130.57404959901 -0.000013684722 -1130.57405013196 -0.000000532957 -1130.57405013937 -0.000000007406 -1130.57405013975 -0.000000000386 -1130.57405013970 0.000000000051 -1130.57405013976 -0.000000000058 -1130.57405014 19 1.126442650123e+03 -7.478735763761e+03 2.797243218504e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337474 IEndB= 337474 NGot= 939524096 MDV= 939308563 LenX= 939308563 LenY= 939203146 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.30391285e+00 1.35434730e+00 -7.11257058e-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 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006469645 -0.050860767 0.017771405 0.004664897 0.006021882 0.000521886 0.012938175 -0.007023610 0.005741465 0.005929996 -0.001403035 0.001823224 -0.012164007 -0.008164717 0.000497747 0.004795215 0.005521677 0.006344494 -0.007556535 -0.000388415 0.010414261 0.000528046 -0.000824410 -0.001182167 -0.001842113 0.000311671 -0.001657705 0.001164285 -0.005855560 -0.001287046 -0.002302624 0.001475286 -0.000443797 0.003708486 0.009619004 -0.001764267 0.003050554 0.000290616 -0.002749872 -0.000000073 0.035786428 -0.012144824 -0.004597144 -0.004624469 0.006604116 0.006173839 -0.000262956 -0.019577164 -0.019307399 -0.001460757 0.003330126 0.011443041 0.014773547 -0.003652480 0.004839115 0.005304852 -0.001599526 0.047517789 -0.010914743 0.007517891 -0.017856684 0.019418527 -0.012375012 -0.019123180 -0.005103419 0.006410083 0.017876032 0.012279649 -0.010776564 0.002256543 -0.019088338 0.014012815 -0.038900211 0.009238528 -0.007412421 -0.000136670 0.004568084 0.000202325 -0.002593961 -0.003628655 -0.000971715 0.009724881 -0.005130230 -0.001654829 0.000977966 0.003934320 -0.006760043 0.001161086 -0.003454783 0.004907683 0.000716468 0.005687216 0.001554824 -0.002754086 -0.005507363 0.005271015 0.002014218 -0.003047997 -0.003748618 -0.005472616 -0.003406025 0.003055067 0.006097423 0.001293864 0.003259683 -0.004442019 0.000488030 -0.003227030 0.001397432 0.005394959 -0.004243137 -0.000402040 -0.004591384 -0.000413960 -0.005839962 0.003422406 -0.002344914 -0.001410980 0.002209181 0.007557055 0.000456022 -0.002970968 -0.006561882 0.002463715 -0.008292730 0.003263107 0.002966792 0.005440937 0.001041934 0.003430995 0.002789999 -0.004449394 0.007533673 0.000963460 0.000681343 0.003647656 -0.004947304 0.002255729 -0.004579666 0.004394353 -0.002016748 -0.006501909 -0.001081100 0.000116507 -0.005342878 -0.001697067 0.001060934 0.005230475 -0.000822813 -0.004778620 0.001291651 0.012146512 -0.003613030 -0.002991099 0.004047154 -0.002567950 0.003057698 -0.001592033 0.006240112 -0.006466666 -0.010676495 0.002517881 0.050860767 0.009562178 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1130.60527829454 -1130.60529733834 -0.000019043794 -1130.60529728459 0.000000053745 -1130.60529739458 -0.000000109987 -1130.60529743697 -0.000000042394 -1130.60529744289 -0.000000005911 -1130.60529744322 -0.000000000336 -1130.60529744323 -0.000000000010 -1130.60529744322 0.000000000007 -1130.60529744 9 1.124789504561e+03 -7.419438397057e+03 2.768539795598e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337474 IEndB= 337474 NGot= 939524096 MDV= 939308563 LenX= 939308563 LenY= 939203146 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.724747 -14.027656 -14.020227 -14.013341 -9.996649 -9.989805 -9.946494 -9.940747 -9.935385 -9.934988 -9.934414 -9.930449 -9.907931 -9.902218 -9.901019 -9.900718 -9.900266 -9.899330 -9.899165 -9.897747 -9.897550 -9.897188 -9.894990 -9.894028 -9.889168 -9.888054 -9.886718 -0.940014 -0.894562 -0.871542 -0.829424 -0.769406 -0.768370 -0.741724 -0.712577 -0.704632 -0.680991 -0.674913 -0.661367 -0.659337 -0.650732 -0.628771 -0.620720 -0.599859 -0.583738 -0.555065 -0.548476 -0.543607 -0.531266 -0.504804 -0.501433 -0.494194 -0.478408 -0.457747 -0.451691 -0.447154 -0.437996 -0.425626 -0.419287 -0.418900 -0.410600 -0.401215 -0.399183 -0.388525 -0.383901 -0.380183 -0.377262 -0.374481 -0.373345 -0.369916 -0.366819 -0.359853 -0.351386 -0.347010 -0.344934 -0.338139 -0.336029 -0.331025 -0.329215 -0.321529 -0.317667 -0.316450 -0.311037 -0.308923 -0.297822 -0.295416 -0.288861 -0.280877 -0.273270 -0.248905 -0.222176 -0.219603 -0.215132 -0.212429 -0.193885 -0.162856 -0.154227 -0.054237 -0.031691 -0.029394 -0.019237 -0.011845 0.025498 0.053979 0.065215 0.076187 0.079823 0.088609 0.090406 0.092328 0.094476 0.096472 0.100305 0.108824 0.114021 0.118097 0.121438 0.125094 0.128848 0.129902 0.130733 0.136401 0.136544 0.137574 0.144209 0.146679 0.157021 0.158029 0.158973 0.165413 0.168942 0.173631 0.177470 0.179023 0.180758 0.186790 0.191397 0.193690 0.198028 0.204256 0.206840 0.210948 0.215404 0.221746 0.222391 0.226249 0.231421 0.235140 0.237481 0.247208 0.251469 0.251628 0.264022 0.272212 0.274606 0.283761 0.284973 0.288648 0.291725 0.296961 0.308239 0.310688 0.312966 0.318356 0.319512 0.325966 0.329582 0.332136 0.336088 0.343209 0.344948 0.346716 0.353954 0.357845 0.361889 0.363178 0.368524 0.374104 0.378402 0.380276 0.381957 0.383612 0.390972 0.391670 0.401168 0.403855 0.408190 0.414165 0.419515 0.424354 0.428208 0.432302 0.437481 0.440766 0.444034 0.449043 0.451858 0.462842 0.465835 0.467640 0.480620 0.485678 0.488882 0.495607 0.502826 0.509341 0.514220 0.521166 0.538366 0.541490 0.554938 0.560871 0.565940 0.585523 0.592528 0.597905 0.606889 0.615206 0.618744 0.631214 0.638261 0.652492 0.659714 0.664967 0.668561 0.683251 0.694154 0.697275 0.708269 0.734144 0.751413 0.758241 0.767991 0.771840 0.791580 0.794992 0.825647 0.828380 0.840476 0.852729 0.871973 0.884137 0.901410 0.907766 0.914089 0.929861 0.931306 0.944269 0.953283 0.958807 0.969461 0.980666 0.986273 0.997047 1.006554 1.015275 1.020722 1.044487 1.049001 1.052745 1.064563 1.071605 1.076610 1.087996 1.093917 1.106495 1.116998 1.124897 1.131669 1.136523 1.143895 1.144786 1.156037 1.165907 1.171839 1.179444 1.190759 1.209589 1.213302 1.229563 1.245266 1.260641 1.301142 1.316596 1.323118 1.346761 1.381925 1.387254 1.415291 1.420465 1.479911 1.487086 1.509677 1.541156 1.614744 1.631390 1.683261 22.310591 22.366826 22.448146 22.514759 22.520972 22.546239 22.563552 22.564553 22.582254 22.588751 22.603636 22.618516 22.642106 22.644182 22.654705 22.690923 22.709476 22.711667 22.752944 22.764456 22.786376 22.801765 22.812195 31.539571 31.549071 31.599771 41.563955 29.117763 22.047448 22.043884 22.044809 15.958034 15.960066 15.957108 15.958979 15.957889 15.957892 15.953458 15.958267 15.955258 15.954472 15.954190 15.953757 15.954544 15.952375 15.954394 15.955011 15.956325 15.954371 15.953484 15.954776 15.956253 15.955735 15.955904 2.367593 1.859186 1.828608 2.051516 1.509380 1.506557 1.511252 1.560130 1.510053 1.479406 1.639617 1.581717 1.557157 1.686610 1.523925 1.357464 1.574372 1.694513 1.479532 1.413170 1.501391 1.548116 1.408691 1.360694 1.471497 1.171177 1.462418 1.225795 1.252640 1.230604 1.355695 1.004066 1.375141 1.336364 1.180113 1.157406 1.175514 1.211629 1.346887 1.396796 1.523568 1.192214 0.994932 1.273246 1.293696 1.242177 1.433653 1.178914 1.225191 1.502621 1.412713 0.968819 1.401617 1.320598 1.537452 1.310872 1.341038 1.371918 1.335826 1.389303 1.419007 1.206447 1.281433 1.129051 1.293505 1.743541 1.536260 2.349544 1.513407 1.571347 1.466598 1.378139 1.409785 2.077148 1.563859 1.592709 1.313990 1.444728 1.185846 1.515314 1.197374 1.251506 1.189586 1.400765 1.274994 1.221324 1.340705 1.347594 1.338088 1.266829 1.378088 1.375375 1.315864 1.367518 1.173796 0.860665 1.226375 1.299821 1.305015 1.203972 1.425303 1.246850 1.219802 1.209332 1.372045 1.488002 1.403766 1.559003 1.040086 1.333143 1.443511 1.361425 1.411081 1.330271 1.572112 1.151668 1.647224 1.502524 1.349737 1.514325 1.401125 1.276921 1.663175 1.314448 1.591999 1.879798 1.366398 1.539217 1.663108 1.473859 1.420636 1.687636 1.837867 1.411024 1.547793 1.550682 1.806861 1.347654 1.771111 1.348093 1.862552 1.891139 1.781154 1.823900 1.754625 1.741104 1.747841 1.634564 1.972535 1.618571 1.939035 1.675371 1.852870 2.001200 1.688948 1.910152 2.067659 1.954217 1.921658 1.779181 1.960813 1.882883 1.810462 1.950774 1.608396 1.945421 2.223830 1.944361 2.205287 2.132988 2.213478 2.207385 2.312685 2.161456 1.913201 2.216174 2.109664 2.058484 1.932665 2.384657 2.411917 2.182393 2.055064 2.051878 2.251939 2.090600 2.291023 1.987441 2.157753 2.483078 2.215159 2.657868 3.074320 1.890949 2.735249 2.519491 2.038825 2.202896 2.096114 2.233419 2.268011 2.339081 2.398420 2.424563 2.360626 2.264794 2.407167 2.439163 2.422737 2.895724 2.673543 2.557103 2.710085 2.749767 2.719663 2.897195 2.888696 2.960183 2.860391 2.879514 2.858159 2.847599 2.882491 2.887540 2.957732 2.786948 2.932016 2.893093 2.867399 2.858693 2.981738 2.550686 2.934160 2.913956 2.898032 2.757468 2.774161 2.561537 2.723132 2.712363 2.719901 2.784171 2.704546 2.744024 2.743202 2.753435 2.670177 2.750562 2.811515 2.796592 2.684478 2.774390 2.808017 2.865783 2.920786 2.687656 2.858335 2.799433 3.053140 2.851801 2.930694 3.373478 3.172118 2.977603 3.160575 3.275149 3.939010 3.888658 3.903067 5.122160 57.410081 57.407871 57.406065 57.408319 57.391419 57.404786 57.405635 57.395085 57.406926 57.407558 57.406642 57.393831 57.393938 57.389940 57.393714 57.397158 57.403119 57.402347 57.395716 57.401224 57.395127 57.383801 57.391370 80.074017 80.070047 80.072095 105.844933 1.124789504561D+03 PT16049.100S Thu Aug 3 04:10:43 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 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 1.13244 0.85926 0.97049 0.83462 1.03181 1.06706 1.30893 0.37223 0.22147 0.43066 1.15904 0.83106 0.80421 0.74139 1.10254 1.00591 1.01667 0.25944 0.15730 0.15401 1.15912 0.83107 0.81676 0.76181 1.19403 0.95265 0.98484 0.48163 0.05627 0.16457 1.15900 0.83130 0.80110 0.69445 0.94006 1.15955 1.01841 0.07307 0.33474 0.16430 1.17442 0.81368 0.73342 0.60196 0.90129 0.80342 0.83002 0.01600 -0.06337 -0.02384 1.17434 0.81372 0.72209 0.56352 0.86133 0.86125 0.86503 0.00956 0.03713 -0.02500 1.17428 0.81380 0.74911 0.38301 0.84559 0.89452 0.89065 0.13927 -0.00291 -0.16571 1.17429 0.81380 0.76554 0.27426 0.83547 0.83717 0.95118 0.08342 0.08433 -0.07088 1.17424 0.81426 0.73311 0.61463 0.93203 0.84514 0.89105 0.14957 0.08953 0.16063 1.17423 0.81417 0.72623 0.69835 0.89832 0.91195 0.90748 0.19093 0.20117 0.22028 1.17421 0.81420 0.72539 0.71636 0.90921 0.91366 0.90258 0.16910 0.21251 0.20572 1.17436 0.81381 0.74911 0.50221 0.90076 0.85338 0.86755 -0.03880 0.20501 0.18163 1.17417 0.81413 0.72672 0.64418 0.91188 0.91798 0.88827 0.15373 0.12483 0.15252 1.17449 0.81410 0.78993 0.22105 0.73970 0.86515 0.90314 0.15625 0.06427 0.17319 1.17432 0.81401 0.75044 0.52991 0.82813 0.88221 0.93670 0.16130 0.12782 0.21930 1.17425 0.81405 0.74392 0.52310 0.85691 0.88588 0.92489 0.17949 0.11799 0.18881 1.17437 0.81386 0.75532 0.50868 0.92687 0.85220 0.84720 0.02362 0.20624 0.19339 1.17433 0.81414 0.74921 0.51718 0.83835 0.89285 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0.19718 0.51009 0.26015 0.51328 0.28760 0.50940 0.23588 0.51041 0.27752 0.51088 0.27988 0.51090 0.24119 0.51583 0.23128 0.50894 0.24082 0.50760 0.23192 0.51661 0.25079 0.51577 0.24788 0.51452 0.23683 0.51623 0.26291 0.51648 0.26522 0.51815 0.25995 0.51643 0.25559 0.51823 0.24642 0.51808 0.24517 0.51334 0.26935 0.51086 0.25461 0.51084 0.25433 0.51338 0.26980 0.51072 0.25464 0.51075 0.25372 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 N N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.254740 -0.235411 -0.413134 -0.150099 0.246636 0.108320 0.260460 0.274122 -0.371507 -0.740965 -0.735951 -0.192161 -0.510059 0.073944 -0.426866 -0.407066 -0.382119 -0.273767 -0.217211 0.528156 -0.429420 -0.441179 -0.357861 -0.376447 0.397150 -0.647633 -0.645868 0.225085 0.214020 0.312754 0.229758 0.199116 0.254726 0.212073 0.209238 0.247904 0.252881 0.250237 0.260483 0.232602 0.236357 0.248648 0.220865 0.218293 0.221902 0.227984 0.235352 0.236752 0.217312 0.234527 0.234826 0.216812 0.234642 0.235525 0.00000 -1.93219265e+00 1.56180589e+00 -3.19078097e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.9111 3.9697 -0.8110 6.3668 -125.7999 -178.3492 -151.7395 0.1932 2.9205 1.6926 26.1629 -26.3863 0.2234 0.1932 2.9205 1.6926 -343.6175 149.5556 -16.5676 -52.9698 54.9627 -38.4907 48.2095 -9.1774 -26.8543 31.9604 -11076.5958 -3917.8611 -1484.2862 -181.8978 -61.6671 359.3969 209.5301 -244.1112 108.3568 -2592.3902 -2427.1131 -748.3226 -67.9459 -86.5448 36.3750 0 -1130.6052974 3.672E-9 1.648E-5 19.4515111,-19.6176012,0.1660902,0.1436391,2.1713184,1.2584276 C01 [X(C23H27N3O1)] -1.9321926 1.5618059 -0.3190781 @ -0.000021389 0.000023535 -0.000008114 0.000051244 0.000002903 0.000069043 -0.000028405 0.000000837 0.000063811 0.000018218 0.000001711 -0.000008899 -0.000014710 -0.000004022 -0.000100289 0.000010925 0.000006061 0.000033721 -0.000020154 -0.000011926 -0.000018878 -0.000011551 0.000040007 -0.000010216 -0.000027114 -0.000020764 -0.000035629 -0.000019900 -0.000003120 -0.000014246 -0.000015060 -0.000008963 0.000006346 0.000019681 -0.000043100 0.000024157 -0.000026903 -0.000006230 0.000017613 0.000036260 -0.000023037 -0.000026960 -0.000001576 0.000001315 0.000009789 0.000003259 -0.000005799 0.000010048 -0.000010010 0.000024258 0.000003903 -0.000000620 -0.000008995 0.000003288 0.000004429 0.000001743 -0.000008528 -0.000015225 -0.000006226 0.000002403 0.000015788 -0.000001410 0.000001020 0.000024218 -0.000001294 -0.000001640 -0.000008365 -0.000002515 0.000002893 -0.000008201 0.000009673 -0.000007758 0.000000934 -0.000008488 -0.000001114 -0.000003639 0.000019344 0.000009422 -0.000015420 -0.000001199 -0.000007173 -0.000002706 -0.000008239 0.000011795 0.000009200 0.000002305 0.000007802 0.000026993 -0.000006856 -0.000008998 0.000005075 -0.000007129 0.000006852 -0.000008596 0.000001569 0.000007643 0.000006142 0.000004448 0.000002860 0.000004156 0.000002527 -0.000006113 0.000004427 0.000004751 -0.000001605 0.000005442 0.000007526 0.000005821 -0.000003362 0.000006216 -0.000005148 0.000000113 -0.000002918 0.000001189 0.000007413 0.000003060 -0.000009637 0.000005534 0.000002732 -0.000002873 0.000000512 -0.000002133 0.000002131 -0.000000800 -0.000000819 -0.000002003 0.000001816 -0.000000763 0.000004007 0.000000612 -0.000001923 0.000004108 -0.000005190 0.000002576 -0.000005185 -0.000003714 0.000002157 -0.000001110 -0.000001934 0.000006146 -0.000002707 0.000005485 0.000001354 -0.000001444 0.000002235 -0.000003633 -0.000013323 0.000003747 -0.000001242 -0.000001798 0.000000016 -0.000003817 -0.000002581 0.000001708 0.000005159 0.000000012 -0.000002815 0.000004818 0.000001188 0.000001778 0.000007830 0.000001105 334.2655999999998 AuxInfo=1/0/N:10,11,26,27,18,19,15,16,21,22,23,24,17,13,12,9,20,25,7,8,14,6,5,3,4,2,1/E:(1,2)(3,4)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,17.3,18.3,19.3,20.3,21.3,27.1/rA:54O1NNNCCC3C3CCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s3;s5;s6;s2s7;s2;s6;s6;s5;s9;s1s3s13;s7;s8;s12;s15;s16s18;s17;s20;s20;s21;s22;s4s23s24;s4;s4;s9;s9;s3;s10;s10;s10;s11;s11;s11;s12;s13;s13;s15;s16;s17;s18;s19;s21;s22;s23;s24;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000108526 EM64L-G09RevD.01 3-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C23H27N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 334.2655999999998 0 1 AuxInfo=1/0/N:10,11,26,27,18,19,15,16,21,22,23,24,17,13,12,9,20,25,7,8,14,6,5,3,4,2,1/E:(1,2)(3,4)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,17.3,18.3,19.3,20.3,21.3,27.1/rA:54O1NNNCCC3C3CCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s3;s5;s6;s2s7;s2;s6;s6;s5;s9;s1s3s13;s7;s8;s12;s15;s16s18;s17;s20;s20;s21;s22;s4s23s24;s4;s4;s9;s9;s3;s10;s10;s10;s11;s11;s11;s12;s13;s13;s15;s16;s17;s18;s19;s21;s22;s23;s24;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19968.inp" -scrdir="/scratch/" chk=000108526-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 000108526 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000328 0.000071 0.102186 0.023548 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.344929e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2395.5037829125 324 756 324 97 97 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 C23H27N3O 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 0 334.2655999999998 AuxInfo=1/0/N:10,11,26,27,18,19,15,16,21,22,23,24,17,13,12,9,20,25,7,8,14,6,5,3,4,2,1/E:(1,2)(3,4)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,17.3,18.3,19.3,20.3,21.3,27.1/rA:54O1NNNCCC3C3CCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s3;s5;s6;s2s7;s2;s6;s6;s5;s9;s1s3s13;s7;s8;s12;s15;s16s18;s17;s20;s20;s21;s22;s4s23s24;s4;s4;s9;s9;s3;s10;s10;s10;s11;s11;s11;s12;s13;s13;s15;s16;s17;s18;s19;s21;s22;s23;s24;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3033774 0.0936900 0.0823204 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= 23436 NPrTT= 118989 LenC2= 19172 LenP2D= 58448. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 5.04D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 309 309 309 309 309 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1130.10661963477 -1130.10244374756 0.004175887217 -1130.39328983659 -0.290846089033 -1129.54252101989 0.850768816701 -1130.53920205287 -0.996681032980 -1130.59803299776 -0.058830944887 -1130.60491203505 -0.006879037290 -1130.60519899018 -0.000286955130 -1130.60532172228 -0.000122732102 -1130.60532871825 -0.000006995969 -1130.60521844623 0.000110272019 -1130.60523208812 -0.000013641894 -1130.60522118907 0.000010899050 -1130.60523326744 -0.000012078367 -1130.60523383964 -0.000000572197 -1130.60523384680 -0.000000007164 -1130.60523384704 -0.000000000241 -1130.60523384710 -0.000000000058 -1130.60523384718 -0.000000000079 -1130.60523385 19 1.124789954507e+03 -7.419438989485e+03 2.768540018218e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 338014 IEndB= 338014 NGot= 939524096 MDV= 939308023 LenX= 939308023 LenY= 939202606 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= 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= 939523228 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= 690000000 NMat= 165 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= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 2.20D-14 1.00D-09 XBig12= 1.02D+03 2.06D+01. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.20D-14 1.00D-09 XBig12= 2.70D+02 3.32D+00. 162 vectors produced by pass 2 Test12= 2.20D-14 1.00D-09 XBig12= 1.11D+00 1.15D-01. 162 vectors produced by pass 3 Test12= 2.20D-14 1.00D-09 XBig12= 3.65D-04 2.27D-03. 96 vectors produced by pass 4 Test12= 2.20D-14 1.00D-09 XBig12= 4.16D-08 1.57D-05. 7 vectors produced by pass 5 Test12= 2.20D-14 1.00D-09 XBig12= 3.76D-12 1.28D-07. 3 vectors produced by pass 6 Test12= 2.20D-14 1.00D-09 XBig12= 2.43D-15 2.77D-09. InvSVY: IOpt=1 It= 1 EMax= 1.30D-14 Solved reduced A of dimension 754 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 303.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 412.650 22.741 286.436 1.490 8.434 212.394 680.793 51.609 562.441 5.170 19.875 390.252 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11072.900S Thu Aug 3 04:57:08 2017 -18.72476 -14.02766 -14.02023 -14.01332 -9.99666 -9.98980 -9.94649 -9.94075 -9.93538 -9.93499 -9.93440 -9.93044 -9.90793 -9.90221 -9.90102 -9.90072 -9.90027 -9.89932 -9.89917 -9.89774 -9.89755 -9.89719 -9.89500 -9.89402 -9.88916 -9.88804 -9.88670 -0.94002 -0.89456 -0.87154 -0.82943 -0.76940 -0.76836 -0.74172 -0.71258 -0.70463 -0.68099 -0.67491 -0.66136 -0.65934 -0.65073 -0.62877 -0.62071 -0.59986 -0.58374 -0.55506 -0.54848 -0.54360 -0.53127 -0.50480 -0.50143 -0.49419 -0.47841 -0.45775 -0.45169 -0.44715 -0.43800 -0.42562 -0.41929 -0.41890 -0.41060 -0.40122 -0.39918 -0.38852 -0.38390 -0.38018 -0.37726 -0.37448 -0.37335 -0.36992 -0.36681 -0.35985 -0.35138 -0.34702 -0.34493 -0.33813 -0.33603 -0.33102 -0.32922 -0.32153 -0.31766 -0.31645 -0.31103 -0.30892 -0.29782 -0.29542 -0.28886 -0.28087 -0.27327 -0.24890 -0.22218 -0.21961 -0.21513 -0.21243 -0.19389 -0.16285 -0.15423 -0.05424 -0.03169 -0.02939 -0.01925 -0.01184 0.02550 0.05399 0.06522 0.07618 0.07981 0.08861 0.09041 0.09233 0.09450 0.09648 0.10031 0.10883 0.11403 0.11811 0.12145 0.12510 0.12885 0.12990 0.13074 0.13641 0.13652 0.13757 0.14421 0.14669 0.15703 0.15804 0.15898 0.16543 0.16896 0.17364 0.17748 0.17902 0.18078 0.18679 0.19140 0.19370 0.19803 0.20425 0.20686 0.21094 0.21540 0.22175 0.22240 0.22626 0.23143 0.23516 0.23749 0.24721 0.25147 0.25163 0.26402 0.27224 0.27462 0.28378 0.28498 0.28870 0.29173 0.29700 0.30825 0.31070 0.31299 0.31836 0.31952 0.32597 0.32960 0.33214 0.33609 0.34321 0.34495 0.34672 0.35397 0.35785 0.36191 0.36320 0.36853 0.37412 0.37843 0.38033 0.38194 0.38363 0.39096 0.39168 0.40118 0.40390 0.40821 0.41418 0.41951 0.42435 0.42821 0.43230 0.43748 0.44077 0.44403 0.44907 0.45188 0.46286 0.46587 0.46767 0.48064 0.48572 0.48890 0.49563 0.50283 0.50935 0.51421 0.52117 0.53837 0.54151 0.55495 0.56093 0.56598 0.58553 0.59254 0.59794 0.60689 0.61521 0.61874 0.63121 0.63828 0.65249 0.65973 0.66494 0.66859 0.68325 0.69413 0.69726 0.70827 0.73415 0.75142 0.75824 0.76801 0.77183 0.79158 0.79497 0.82567 0.82836 0.84048 0.85275 0.87196 0.88411 0.90140 0.90776 0.91410 0.92986 0.93130 0.94428 0.95327 0.95881 0.96947 0.98068 0.98628 0.99705 1.00657 1.01527 1.02073 1.04449 1.04899 1.05276 1.06455 1.07162 1.07663 1.08801 1.09392 1.10651 1.11701 1.12490 1.13168 1.13653 1.14391 1.14480 1.15605 1.16591 1.17184 1.17946 1.19077 1.20959 1.21338 1.22959 1.24528 1.26065 1.30114 1.31659 1.32313 1.34674 1.38193 1.38725 1.41530 1.42052 1.47991 1.48708 1.50969 1.54117 1.61475 1.63140 1.68328 22.31059 22.36683 22.44814 22.51476 22.52097 22.54624 22.56356 22.56455 22.58225 22.58876 22.60365 22.61852 22.64212 22.64419 22.65471 22.69093 22.70948 22.71168 22.75295 22.76445 22.78637 22.80177 22.81220 31.53957 31.54907 31.59979 41.56394 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 N N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.254715 -0.235599 -0.413118 -0.150192 0.246106 0.108941 0.260508 0.274648 -0.371661 -0.741078 -0.735968 -0.191806 -0.509889 0.073852 -0.427019 -0.407225 -0.382186 -0.273701 -0.217329 0.528230 -0.429398 -0.441276 -0.357928 -0.376577 0.397432 -0.647573 -0.645901 0.225080 0.214032 0.312779 0.229755 0.199081 0.254688 0.212034 0.209227 0.247867 0.252720 0.250218 0.260444 0.232648 0.236358 0.248680 0.220850 0.218334 0.221878 0.228006 0.235369 0.236770 0.217277 0.234519 0.234811 0.216818 0.234637 0.235542 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O N N N C C C C C C C C C C C C C C C C C C C C C C C -0.254715 -0.235599 -0.100339 -0.150192 0.246106 0.108941 0.260508 0.274648 0.067452 -0.057554 -0.066840 0.060913 0.000773 0.073852 -0.194371 -0.170867 -0.133506 -0.052850 0.001005 0.528230 -0.207520 -0.213270 -0.122558 -0.139807 0.397432 0.039034 0.041096 0.00000 1.99685210e+00 -1.51143844e+00 -5.50296952e-02 4.12650339e+02 2.27410770e+01 2.86436059e+02 1.49021668e+00 8.43361825e+00 2.12393997e+02 -8.0745 -0.0008 -0.0004 0.0004 1.4243 8.5039 23.0734 24.8168 28.6333 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.0592 24.7518 28.5999 54.6841 60.8848 73.8811 81.5305 88.0472 101.7110 117.9279 128.6585 161.3381 163.5492 176.7275 192.2401 200.1568 202.2370 208.5886 252.2572 253.8498 257.6194 275.6365 311.5448 323.7660 341.4821 349.3544 374.2203 388.7915 412.3715 420.0692 424.7899 427.6260 461.9950 469.4741 484.3369 517.5758 523.8830 526.8060 531.2242 556.9016 568.1491 597.0062 615.9536 627.9767 637.2217 682.2278 706.9299 733.0267 742.7222 744.7969 750.2239 757.8702 800.2332 807.3428 816.8197 833.8136 841.5786 866.6210 892.7450 909.1099 923.6244 933.4141 939.2925 943.7614 945.1538 956.6587 962.4636 979.5180 987.1584 996.5235 1000.7288 1008.2742 1018.7204 1048.0410 1049.9363 1055.8748 1077.0203 1106.2449 1108.5744 1110.2790 1128.7762 1150.1965 1157.1414 1166.1474 1171.1076 1174.6481 1193.7980 1204.5418 1211.4984 1229.8254 1241.0336 1256.3311 1261.7172 1285.0528 1288.4543 1294.4745 1316.4230 1330.5335 1335.5453 1344.9491 1364.0458 1367.3920 1379.0305 1379.8617 1390.9534 1399.4056 1410.8405 1428.6966 1444.7186 1449.9033 1450.5675 1458.0472 1459.4542 1463.9297 1465.0107 1475.6038 1476.7084 1479.7940 1492.1727 1493.2273 1506.2885 1507.0661 1530.3253 1555.8010 1596.7711 1619.9806 1630.0664 1632.1882 1651.7328 2926.7450 2938.0870 2946.0099 2971.3770 2977.9575 2980.4441 3003.5499 3006.0972 3017.2770 3061.0370 3067.4659 3081.1350 3092.6669 3095.3412 3095.3851 3099.5234 3104.2583 3105.5002 3116.3501 3118.9351 3126.9108 3127.4918 3145.7986 3161.5422 3162.9645 3166.9033 3540.2763 3.2965 4.9604 3.9951 5.6921 4.0256 2.3494 4.5763 3.5385 1.9824 3.1730 2.2745 2.2309 3.1564 3.2386 3.4272 1.1360 1.2892 3.4678 2.9322 2.3081 2.9622 1.2050 2.5600 2.6674 3.3073 5.6202 3.5280 3.4979 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