Gaussian 09 GINC-KIMIK2033 CBGUSER 000100105 EM64L-G09RevD.01 26-Jul-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 366.2610999999997 0 1 AuxInfo=1/0/N:29,27,28,18,19,16,17,25,26,14,15,12,13,21,11,23,9,10,7,8,6,20,24,22,5,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,23.3,24.3,27.1,28.1/rA:50OO1OO1NCC3C3C3C3CC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8s9;s1s6;s7;s8;s9;s10;s12;s13;s14s16;s15s17;s5;s20;s1s2s5;s21;s3s4s20;s23;s23;s25;s26;s27s28;s6;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s5;s25;s26;s27;s28;s29;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22514.inp" -scrdir="/scratch/" chk=000100105.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 000100105 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 4 5 5 5 6 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 20 21 21 21 23 23 25 25 26 26 27 27 28 28 29 11 22 22 24 50 24 20 22 44 7 8 11 30 9 12 10 13 10 14 15 31 32 16 33 17 34 18 35 19 36 18 37 19 38 39 40 21 24 41 23 42 43 25 26 27 45 28 46 29 47 29 48 49 1.4167 1.3734 1.2266 1.3545 0.9809 1.2266 1.4448 1.379 1.0157 1.5221 1.5219 1.5234 1.0964 1.4132 1.3854 1.4132 1.3855 1.4471 1.3855 1.3854 1.0966 1.0967 1.396 1.0844 1.3961 1.0843 1.3979 1.085 1.3978 1.0849 1.4049 1.0867 1.4048 1.0868 1.0869 1.0869 1.5344 1.5215 1.0969 1.5098 1.0983 1.0991 1.3859 1.3859 1.3948 1.0862 1.3949 1.0863 1.3947 1.0861 1.3949 1.086 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 24 20 20 22 7 7 7 8 8 11 6 6 9 6 6 10 7 7 10 8 8 9 1 1 1 6 6 31 7 7 16 8 8 17 9 9 18 10 10 19 12 12 18 13 13 19 14 14 16 15 15 17 5 5 5 21 21 24 20 20 20 23 23 42 1 1 2 21 21 25 3 3 4 23 23 27 23 23 28 25 25 29 26 26 29 27 27 28 1 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 22 50 22 44 44 8 11 30 11 30 30 9 12 12 10 13 13 10 14 14 9 15 15 6 31 32 31 32 32 16 33 33 17 34 34 18 35 35 19 36 36 18 37 37 19 38 38 16 39 39 17 40 40 21 24 41 24 41 41 23 42 43 42 43 43 2 5 5 25 26 26 4 20 20 27 45 45 28 46 46 29 47 47 29 48 48 28 49 49 116.428 111.9645 123.7072 118.334 117.9257 101.5642 112.6745 108.9799 112.6905 109.2405 111.233 110.4022 128.3385 121.2532 110.4125 128.3333 121.2481 108.8111 120.5982 130.5906 108.8054 120.6001 130.5945 108.6401 109.6547 109.3016 110.5194 110.1089 108.6014 118.1331 121.3462 120.5207 118.1303 121.3314 120.5383 118.3293 121.6263 120.0444 118.3361 121.6218 120.0421 120.7803 119.7074 119.5123 120.785 119.7051 119.5099 120.9043 119.6326 119.463 120.8988 119.6297 119.4714 111.119 111.1479 108.2679 109.9699 109.9392 106.2634 112.9669 110.1388 110.0312 109.312 109.1462 104.9297 124.0038 110.2523 125.7439 119.3401 119.355 121.3049 122.2 114.8385 122.9607 119.346 121.1646 119.4892 119.3445 121.3222 119.3331 120.0014 119.9997 119.9988 119.997 119.999 120.004 120.0061 120.0017 119.9922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 22 11 11 50 50 22 22 22 44 44 44 20 20 44 44 8 8 11 11 30 30 7 7 11 11 30 30 7 7 7 8 8 8 30 30 30 6 6 12 12 6 6 9 9 6 6 13 13 6 6 10 10 7 7 14 14 7 7 10 10 8 8 9 9 7 7 33 33 8 8 34 34 9 9 35 35 10 10 36 36 12 12 37 37 13 13 38 38 5 5 5 24 24 24 41 41 41 5 5 21 21 41 41 20 20 42 42 43 43 21 21 26 26 21 21 25 25 23 23 45 45 23 23 46 46 25 25 47 47 26 26 48 48 1 1 1 1 1 3 3 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 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 11 11 11 22 22 24 24 20 20 20 20 20 20 22 22 22 22 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 6 31 32 2 5 4 20 21 24 41 21 24 41 1 2 1 2 9 12 9 12 9 12 10 13 10 13 10 13 1 31 32 1 31 32 1 31 32 10 14 10 14 16 33 16 33 9 15 9 15 17 34 17 34 8 15 8 15 18 35 18 35 19 36 19 36 18 37 18 37 19 38 19 38 16 39 16 39 17 40 17 40 14 39 14 39 15 40 15 40 23 42 43 23 42 43 23 42 43 3 4 3 4 3 4 25 26 25 26 25 26 27 45 27 45 28 46 28 46 29 47 29 47 29 48 29 48 28 49 28 49 27 49 27 49 -179.9995 -59.1161 59.8294 -0.0132 179.9994 -0.1103 -179.7808 121.2723 -115.9101 0.4431 -60.8669 61.9507 178.304 179.9902 0.0031 2.1213 -177.8659 -0.6546 -179.7529 -121.4661 59.4356 114.5642 -64.5341 0.6499 179.7464 121.4502 -59.4533 -114.3764 64.7201 59.5376 -60.8115 179.2063 -54.6777 -175.0268 64.991 -177.7464 61.9045 -58.0777 0.4418 -179.639 179.6145 -0.4664 179.4654 -0.4606 0.454 -179.472 -0.4295 179.6163 -179.6005 0.4453 -179.4588 0.4612 -0.4493 179.4707 -0.0077 179.9404 -179.916 0.0321 0.1836 -179.8506 -179.9172 0.0486 -0.1617 179.8739 179.8953 -0.069 -0.1794 179.8728 179.7472 -0.2006 0.1893 -179.9002 -179.7313 0.1792 0.0881 179.9903 -179.8783 0.0239 -0.0954 -179.9854 179.8695 -0.0205 -0.0914 -179.9938 179.8565 -0.0459 0.0827 179.9729 -179.828 0.0622 -58.1735 179.2799 64.0799 178.3326 55.7859 -59.4141 61.6664 -60.8802 -176.0803 -4.8667 175.4656 118.6104 -61.0573 -122.4445 57.8877 -89.9738 89.9994 33.0332 -146.9936 147.2785 -32.7483 179.9911 0.1338 0.0185 -179.8388 -179.9838 0.1625 -0.0112 -179.8649 -0.0128 -179.952 179.8468 -0.0923 -0.0017 179.9532 179.8549 -0.1901 0.0003 -179.9585 179.9394 -0.0194 0.007 179.9658 -179.9479 0.0109 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 287 300 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 50 50 50 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= 120967 LenC2= 19664 LenP2D= 59794. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 3.04D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 287 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00140 0.00198 0.00409 0.00500 0.00640 0.00768 0.00836 0.01064 0.01338 0.01509 0.01617 0.01747 0.01852 0.01967 0.02064 0.02064 0.02085 0.02093 0.02097 0.02100 0.02102 0.02158 0.02158 0.02159 0.02166 0.02183 0.02200 0.02203 0.02207 0.02212 0.02212 0.02218 0.02219 0.02242 0.02263 0.02295 0.02658 0.03430 0.04287 0.04514 0.04693 0.04898 0.05337 0.05478 0.05685 0.06074 0.06414 0.06657 0.08055 0.08941 0.11265 0.12879 0.13733 0.14470 0.15397 0.15922 0.15994 0.15997 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16003 0.16005 0.16031 0.16068 0.16076 0.18578 0.19964 0.21260 0.21857 0.21988 0.22002 0.22007 0.22045 0.22156 0.22349 0.22605 0.22755 0.23672 0.24115 0.24481 0.24511 0.24922 0.25000 0.25289 0.25730 0.26274 0.26698 0.28284 0.28952 0.29628 0.30513 0.31437 0.32778 0.33832 0.33914 0.33940 0.34081 0.34158 0.34226 0.35177 0.35182 0.35193 0.35222 0.35251 0.35264 0.35270 0.35309 0.35396 0.35410 0.35444 0.35474 0.35711 0.37150 0.37432 0.37692 0.39537 0.40418 0.42428 0.42719 0.42785 0.42988 0.43729 0.44313 0.45174 0.45826 0.45970 0.46397 0.46623 0.47330 0.47341 0.47492 0.47779 0.47818 0.48490 0.49556 0.51371 0.51651 0.52407 0.92185 0.94020 RFO step: Lambda=-1.24709319D-08. 1 2 0.00113955 0.00000044 0.00000016 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 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 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 2.79363 2.66008 2.37653 2.65246 1.88016 2.35757 2.75550 2.60391 1.92961 2.89307 2.89352 2.90621 2.10173 2.69634 2.65388 2.69555 2.65373 2.78912 2.66826 2.66853 2.08792 2.09098 2.68060 2.07196 2.67976 2.07208 2.67374 2.07095 2.67353 2.07110 2.67810 2.07147 2.67805 2.07064 2.07094 2.07092 2.98206 2.88579 2.08611 2.86953 2.08982 2.09083 2.68080 2.67932 2.66824 2.07384 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2.08673 1.97319 1.96030 1.87661 1.87983 1.88870 1.88212 1.95820 1.87196 1.88397 1.93175 1.93410 1.88081 2.17648 1.89798 2.20871 2.10203 2.10927 2.07163 2.13833 1.95060 2.19208 2.10763 2.08585 2.08971 2.10700 2.08898 2.08720 2.09589 2.09220 2.09510 2.09649 2.08674 2.09996 2.08773 2.09674 2.09872 -2.79060 -0.66696 1.38975 -0.00032 -3.13720 -0.02216 -3.09649 1.86251 -2.28891 -0.22108 -1.32685 0.80492 2.87275 -3.10665 0.03976 0.08223 -3.05455 -0.01741 3.13780 -2.20832 0.94689 2.00907 -1.11891 0.01659 -3.13778 2.20491 -0.94946 -2.01182 1.11700 1.05322 -1.04162 3.12978 -1.01707 -3.11191 1.05949 -3.12302 1.06533 -1.04646 0.01231 -3.12553 -3.14155 0.00381 3.12359 -0.02184 -0.00315 3.13461 -0.01017 3.12764 -3.14025 -0.00245 -3.12828 0.01574 -0.00062 -3.13978 -0.00133 -3.13860 3.13598 -0.00130 -0.00130 3.13691 -3.13818 0.00003 0.00324 -3.13763 3.14009 -0.00079 0.00009 -3.13166 -3.13771 0.01372 0.00283 -3.14028 -3.14116 -0.00109 -0.00176 3.13804 -3.13999 -0.00020 -0.00104 3.14135 3.13984 -0.00095 0.00239 -3.13741 3.13416 -0.00564 -0.00202 3.13878 3.14109 -0.00130 -1.08749 3.07083 1.04848 3.01949 0.89463 -1.12772 0.98913 -1.13574 3.12509 -0.46649 2.74487 1.71744 -1.35439 -2.53107 0.68028 -1.55979 1.55744 0.53054 -2.63542 2.61615 -0.54981 3.11761 -0.02343 -0.00014 -3.14117 -3.11439 0.02455 0.00325 -3.14100 -0.00198 3.13963 3.13905 -0.00252 -0.00426 3.13585 3.13999 -0.00309 0.00100 3.14100 -3.14061 -0.00062 0.00209 -3.13790 -3.13800 0.00519 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000005 0.005333 0.001140 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.290283e-08 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 1 1 2 3 3 4 5 5 5 6 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 20 21 21 21 23 23 25 25 26 26 27 27 28 28 29 11 22 22 24 50 24 20 22 44 7 8 11 30 9 12 10 13 10 14 15 31 32 16 33 17 34 18 35 19 36 18 37 19 38 39 40 21 24 41 23 42 43 25 26 27 45 28 46 29 47 29 48 49 1.4783 1.4077 1.2576 1.4036 0.9949 1.2476 1.4582 1.3779 1.0211 1.5309 1.5312 1.5379 1.1122 1.4268 1.4044 1.4264 1.4043 1.4759 1.412 1.4121 1.1049 1.1065 1.4185 1.0964 1.4181 1.0965 1.4149 1.0959 1.4148 1.096 1.4172 1.0962 1.4172 1.0957 1.0959 1.0959 1.578 1.5271 1.1039 1.5185 1.1059 1.1064 1.4186 1.4178 1.412 1.0974 1.413 1.0965 1.4146 1.0958 1.4135 1.0958 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 24 20 20 22 7 7 7 8 8 11 6 6 9 6 6 10 7 7 10 8 8 9 1 1 1 6 6 31 7 7 16 8 8 17 9 9 18 10 10 19 12 12 18 13 13 19 14 14 16 15 15 17 5 5 5 21 21 24 20 20 20 23 23 42 1 1 2 21 21 25 3 3 4 23 23 27 23 23 28 25 25 29 26 26 29 27 27 28 1 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 22 50 22 44 44 8 11 30 11 30 30 9 12 12 10 13 13 10 14 14 9 15 15 6 31 32 31 32 32 16 33 33 17 34 34 18 35 35 19 36 36 18 37 37 19 38 38 16 39 39 17 40 40 21 24 41 24 41 41 23 42 43 42 43 43 2 5 5 25 26 26 4 20 20 27 45 45 28 46 46 29 47 47 29 48 48 28 49 49 115.3675 109.7001 121.6162 119.6922 118.6404 102.4029 114.8907 109.5983 115.1146 109.4477 105.3494 110.1663 129.1977 120.6316 110.2006 129.1622 120.6332 108.6276 120.4839 130.8881 108.5923 120.4616 130.9457 108.0436 109.0978 108.6081 111.7434 110.9916 108.2955 118.9065 121.0971 119.9961 118.9517 121.083 119.9651 118.8155 120.9469 120.2373 118.8149 120.9551 120.23 120.5534 119.7968 119.6474 120.5027 119.838 119.6592 120.6088 119.8179 119.5733 120.6354 119.8035 119.5611 113.0538 112.3129 107.5252 107.704 108.2148 107.842 112.1975 107.2546 107.9372 110.6826 110.8186 107.7644 124.7028 108.7431 126.5535 120.4381 120.851 118.6966 122.5152 111.7583 125.6017 120.7577 119.5092 119.733 120.7213 119.6908 119.5877 120.0854 119.8747 120.0398 120.1204 119.5606 120.3189 119.618 120.1337 120.2483 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 22 11 11 50 50 22 22 22 44 44 44 20 20 44 44 8 8 11 11 30 30 7 7 11 11 30 30 7 7 7 8 8 8 30 30 30 6 6 12 12 6 6 9 9 6 6 13 13 6 6 10 10 7 7 14 14 7 7 10 10 8 8 9 9 7 7 33 33 8 8 34 34 9 9 35 35 10 10 36 36 12 12 37 37 13 13 38 38 5 5 5 24 24 24 41 41 41 5 5 21 21 41 41 20 20 42 42 43 43 21 21 26 26 21 21 25 25 23 23 45 45 23 23 46 46 25 25 47 47 26 26 48 1 1 1 1 1 3 3 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 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 11 11 11 22 22 24 24 20 20 20 20 20 20 22 22 22 22 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 6 31 32 2 5 4 20 21 24 41 21 24 41 1 2 1 2 9 12 9 12 9 12 10 13 10 13 10 13 1 31 32 1 31 32 1 31 32 10 14 10 14 16 33 16 33 9 15 9 15 17 34 17 34 8 15 8 15 18 35 18 35 19 36 19 36 18 37 18 37 19 38 19 38 16 39 16 39 17 40 17 40 14 39 14 39 15 40 15 40 23 42 43 23 42 43 23 42 43 3 4 3 4 3 4 25 26 25 26 25 26 27 45 27 45 28 46 28 46 29 47 29 47 29 48 29 48 28 49 28 49 27 49 27 -159.925 -38.2504 79.5959 0.0018 -179.7232 -1.2676 -177.4156 106.6452 -131.2209 -12.7373 -75.9943 46.1397 164.6233 -177.9427 2.3387 4.6698 -175.0488 -0.9989 179.7805 -126.5277 54.2517 115.1157 -64.1049 0.9524 -179.7793 126.3345 -54.3972 -115.2709 63.9975 60.3365 -59.6888 179.3127 -58.2831 -178.3085 60.693 -178.9456 61.0291 -59.9694 0.7055 -179.0805 -179.9965 0.2176 178.9699 -1.2493 -0.1798 179.601 -0.5846 179.2001 -179.9253 -0.1406 -179.2372 0.8998 -0.0352 -179.8983 -0.0752 -179.8295 179.6808 -0.0735 -0.0747 179.7325 -179.8063 0.0009 0.1864 -179.7733 179.9163 -0.0434 0.0049 -179.4291 -179.7784 0.7876 0.162 -179.9251 -179.9734 -0.0605 -0.1 179.7973 -179.9086 -0.0113 -0.0599 179.9857 179.9001 -0.0543 0.1367 -179.7609 179.5715 -0.3261 -0.1154 179.839 179.9715 -0.0741 -62.3201 175.9326 60.0616 173.0004 51.2531 -64.6179 56.6643 -65.0831 179.046 -26.7843 157.2108 98.3391 -77.6658 -145.081 38.9141 -89.3586 89.2466 30.4084 -150.9864 149.9101 -31.4847 178.6253 -1.3436 -0.0096 -179.9784 -178.4423 1.4102 0.1867 -179.9608 -0.1123 179.8886 179.8565 -0.1425 -0.2425 179.6759 179.9049 -0.1767 0.0579 179.9659 -179.943 -0.035 0.1178 -179.79 -179.7999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 366.2610999999997 AuxInfo=1/0/N:29,27,28,18,19,16,17,25,26,14,15,12,13,21,11,23,9,10,7,8,6,20,24,22,5,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,23.3,24.3,27.1,28.1/rA:50OO1OO1NCC3C3C3C3CC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8s9;s1s6;s7;s8;s9;s10;s12;s13;s14s16;s15s17;s5;s20;s1s2s5;s21;s3s4s20;s23;s23;s25;s26;s27s28;s6;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s5;s25;s26;s27;s28;s29;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.296685 0.000000 4.274430 4.262147 0.000000 5.707976 4.849842 2.260559 0.000000 2.258067 2.319977 2.616766 3.603495 0.000000 2.389003 4.199450 6.386364 8.032494 4.634130 0.000000 2.903751 4.894257 6.854648 8.451504 4.895217 1.522125 0.000000 2.857345 4.881814 6.016908 7.953036 4.836430 1.521908 2.358354 0.000000 3.511480 5.745984 6.817803 8.618540 5.227861 2.411182 1.413211 2.325890 0.000000 3.488004 5.739448 6.313855 8.322271 5.194104 2.411150 2.325976 1.413209 1.447112 0.000000 1.416666 2.701600 5.503627 6.887023 3.566811 1.523414 2.534847 2.534902 3.527722 3.527751 0.000000 3.613492 5.231636 7.630847 8.976153 5.376358 2.617667 1.385366 3.723148 2.438835 3.643656 3.227489 0.000000 3.533327 5.206760 5.922637 7.938211 5.261035 2.617501 3.723251 1.385466 3.643655 2.438859 3.227718 5.064055 0.000000 4.565661 6.746145 7.559173 9.283232 5.965156 3.725275 2.431045 3.684372 1.385477 2.573461 4.742173 2.837225 4.950597 0.000000 4.525326 6.733897 6.502697 8.655335 5.898981 3.725172 3.684429 2.431039 2.573472 1.385444 4.742309 4.950583 2.837189 3.250082 0.000000 4.633243 6.307946 8.294472 9.612000 6.086922 3.848027 2.385775 4.681629 2.776931 4.203306 4.512965 1.396013 6.065525 2.438234 5.320350 0.000000 4.548507 6.279992 6.110955 8.278858 5.948495 3.847875 4.681700 2.385862 4.203254 2.776881 4.513226 6.065495 1.396055 5.320281 2.438108 6.880159 0.000000 5.031282 6.982888 8.260948 9.754348 6.351658 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4.456688 6.592184 6.902263 4.460045 5.828953 5.017776 6.878946 5.745490 6.833593 5.326738 4.137177 8.046265 5.728380 7.977703 4.097785 9.034776 4.959009 9.003211 4.643959 3.854536 4.359308 2.460403 6.072111 2.821006 1.412960 2.444490 0.000000 5.647307 4.735197 7.356599 7.249239 5.222354 6.683514 6.023493 7.878503 6.926173 7.994609 6.008278 5.043759 8.994847 6.990059 9.206947 5.118955 10.085373 6.150968 10.178419 5.154333 4.364858 4.992658 2.846606 6.601240 2.448952 2.449266 1.414618 1.413496 0.000000 3.374266 4.806528 7.850189 9.091361 5.618735 1.112188 2.173250 2.171514 3.134219 3.134006 2.123116 3.013155 3.009798 4.397538 4.397207 4.303615 4.301724 4.857416 4.856349 6.952946 7.701973 4.522255 7.249700 7.997327 7.888167 6.509591 7.864169 6.474241 7.188972 0.000000 2.115424 2.467990 6.415673 7.174444 3.878174 2.201097 2.873919 3.544673 4.149270 4.458454 1.104878 3.079202 4.328544 5.241949 5.785105 4.434969 5.679810 5.346567 6.288720 4.966091 5.713141 2.567067 5.175028 6.191756 5.618729 4.730288 5.662598 4.776785 5.262230 2.482345 0.000000 2.110380 3.008096 6.122234 7.094750 4.045753 2.192868 3.537559 2.874917 4.456100 4.150622 1.106498 4.319281 3.083755 5.783283 5.245478 5.673492 4.440084 6.285641 5.351012 5.249973 6.359428 2.856987 6.219562 6.126862 6.799386 5.946316 7.104743 6.288282 6.866294 2.464863 1.792388 0.000000 3.795290 4.477422 7.881160 8.780312 5.306560 2.948727 2.182892 4.327695 3.459995 4.539700 3.195298 1.096433 5.588941 3.955078 5.924714 2.183908 6.758787 3.453876 6.897239 6.332560 6.473434 4.368034 5.506902 7.720964 5.962055 4.487566 5.551689 3.918706 4.550475 3.091726 2.638631 4.172323 0.000000 3.767393 5.433995 7.031372 8.523030 5.665811 2.947874 4.326890 2.182725 4.538651 3.459532 3.202536 5.588397 1.096498 5.923389 3.954328 6.757846 2.183230 6.896388 3.452916 7.003645 8.171506 4.897019 8.288168 7.507030 9.107618 7.881726 9.517289 8.346590 9.162636 3.085608 4.185258 2.644358 5.849953 0.000000 5.509671 7.573249 8.135855 10.008951 6.712150 4.612839 3.463140 4.277062 2.187729 2.946920 5.741222 3.954588 5.403378 1.095900 3.160709 3.452688 5.513882 2.182787 4.567935 7.945756 7.951928 6.610444 7.652668 8.770532 8.802668 6.433564 8.907271 6.570006 7.884762 5.256590 6.224356 6.595516 5.050948 6.400079 0.000000 5.498323 7.848114 7.769620 9.901900 6.838792 4.613533 4.278822 3.462795 2.948302 2.188013 5.742288 5.405191 3.953841 3.161429 1.095978 5.514571 3.452830 4.568698 2.182675 8.191068 8.624211 6.772430 8.707598 8.680270 9.941110 7.765359 10.308985 8.225510 9.523616 5.257249 6.595761 6.227903 6.401941 5.050272 2.643497 0.000000 5.517213 6.387138 8.857713 9.889801 6.559469 4.819861 3.425743 5.792654 3.913202 5.367391 5.365798 2.181548 7.189875 3.448503 6.504002 1.096177 8.070982 2.178745 7.775129 7.449331 7.101382 6.049115 6.024003 8.805506 6.589290 4.678236 6.037301 3.855094 4.705410 5.123280 5.001953 6.433596 2.511414 7.732380 4.351536 6.565957 0.000000 5.476355 7.445547 7.636397 9.509888 6.996726 4.819533 5.792785 3.425615 5.367304 3.913283 5.367416 7.190108 2.181228 6.503480 3.448287 8.070575 1.095734 7.774913 2.178483 8.317419 9.432573 6.638845 9.796849 8.490535 10.826625 9.342657 11.384207 9.978486 10.991111 5.122562 6.439009 5.005842 7.732897 2.510920 6.564896 4.351225 9.143312 0.000000 6.189380 7.695540 8.966296 10.446708 7.164616 5.428050 3.913602 5.774366 3.429092 4.786387 6.328002 3.450657 7.119676 2.178276 5.465803 2.177710 7.588368 1.095894 6.872972 8.174344 7.804168 6.981101 7.084897 9.274530 8.006644 5.687664 7.771955 5.346183 6.528138 5.933866 6.382847 7.368745 4.351728 7.945523 2.511687 5.127013 2.500295 8.679853 0.000000 6.159400 8.445204 7.984215 10.151046 7.498780 5.427898 5.775051 3.912991 4.786774 3.429034 6.329189 7.120426 3.449689 5.465676 2.178013 7.588212 2.177544 6.873000 1.095882 8.839262 9.631244 7.410836 9.976339 9.028615 11.184658 9.295165 11.721284 9.929250 11.142611 5.933412 7.370825 6.387543 7.946414 4.350817 5.126375 2.511251 8.680102 2.500030 7.556474 0.000000 3.898091 2.438866 3.277419 2.681568 2.077084 6.236252 6.523150 6.844854 7.216314 7.397503 4.909508 6.607731 7.273663 7.927137 8.293671 7.372064 8.177286 7.991437 8.645014 1.103923 2.190412 2.527868 2.773058 2.140958 3.156694 3.775907 4.325384 4.795648 5.027037 7.006407 4.802066 5.142647 6.375430 7.158391 8.636143 8.904350 7.727189 8.716181 8.742733 9.480300 0.000000 5.564175 4.613296 3.649964 2.850078 3.446485 7.833163 7.681996 8.369910 8.135346 8.543883 6.770824 7.551961 8.987829 8.454618 9.317257 7.888083 9.720380 8.330938 9.872697 2.179098 1.105887 4.408215 2.171406 2.632030 2.699777 3.421106 4.091114 4.600921 4.871163 8.726251 6.643669 7.257265 7.468044 9.105836 9.022183 9.672448 8.071359 10.353530 8.816890 10.606129 2.519801 0.000000 4.729949 4.581680 3.098391 3.552767 2.774453 6.867127 6.543074 7.228750 6.759155 7.177286 6.073604 6.527766 7.932426 6.959948 7.845577 6.726846 8.535065 6.939597 8.494888 2.188562 1.106420 3.932713 2.173526 2.755198 3.416641 2.714296 4.599762 4.105182 4.877731 7.863869 6.131122 6.701077 6.682987 8.238927 7.419513 8.089850 7.035649 9.244656 7.386389 9.180539 3.088685 1.787117 0.000000 2.362124 3.236193 2.395144 3.985689 1.021106 4.614338 4.742940 4.704899 4.931633 4.908167 3.837545 5.268446 5.194391 5.612542 5.564821 5.902967 5.808644 6.058514 5.976248 2.154973 2.989638 2.071266 3.658273 2.741646 4.858935 3.675679 5.817285 4.869686 5.825225 5.650602 4.306735 4.292149 5.538487 5.462685 6.109202 6.072999 6.583659 6.466390 6.824871 6.731687 2.994819 3.927688 2.840750 0.000000 6.002841 4.333448 5.695695 4.619220 4.465072 7.959556 7.801365 8.893053 8.614875 9.245219 6.785352 7.328373 9.638530 8.973327 10.289023 7.739900 10.640339 8.556892 10.937450 3.473843 2.751461 4.739035 2.179567 4.494485 1.097430 3.435697 2.176013 3.918429 3.441447 8.626507 6.266277 7.289123 6.905730 9.613818 9.755322 10.737173 7.669675 11.331751 9.068696 11.821590 3.033947 2.492165 3.739989 5.281499 0.000000 3.856473 4.216164 4.845097 5.690392 3.108990 5.327184 4.591982 5.949636 4.905218 5.736258 4.883560 4.273033 7.003177 4.924465 6.645718 4.280530 7.759785 4.616111 7.601366 3.484221 2.762191 3.547183 2.180078 4.676601 3.436196 1.096518 3.918183 2.174579 3.439615 6.251427 4.785445 5.812847 4.499219 7.441130 5.558489 6.834566 4.523429 8.669290 5.067648 8.419352 4.107488 3.753972 2.517916 3.152684 4.344966 0.000000 6.791771 5.168496 7.810666 7.032287 5.972493 8.142658 7.779608 9.364374 8.785340 9.694073 7.154698 6.918829 10.310423 9.014800 10.912589 7.200079 11.461845 8.271609 11.733781 5.445980 4.724736 5.783681 3.450489 6.735401 2.176213 3.917496 1.095824 3.438924 2.180370 8.587422 6.336155 7.788593 6.269491 10.293108 9.920130 11.333709 6.815188 12.261568 8.697006 12.708485 4.970566 4.790483 5.547899 6.783478 2.502091 5.014002 0.000000 4.982626 5.059696 7.205166 7.771748 5.029029 5.582576 4.540907 6.618913 5.185505 6.420835 5.370750 3.511963 7.887739 4.988558 7.562000 3.193001 8.838315 4.053957 8.694458 5.444812 4.726584 4.843204 3.448006 6.850766 3.916766 2.173695 3.440955 1.095802 2.182332 6.183468 4.863279 6.414110 3.431994 8.285519 5.832756 7.725677 2.837379 9.839134 4.361894 9.611517 5.682384 5.550047 4.805042 5.285996 5.014192 2.494981 4.349534 0.000000 6.373206 5.495515 8.422438 8.316936 6.202396 7.089771 6.359209 8.375225 7.319680 8.481938 6.531306 5.214373 9.543674 7.314082 9.739877 5.194089 10.675762 6.327719 10.761673 6.211077 5.460805 5.834863 3.942571 7.674913 3.442394 3.443528 2.181494 2.181712 1.095965 7.462566 5.690338 7.399115 4.619551 9.704602 8.240069 10.038618 4.585546 11.606756 6.635799 11.747044 6.030360 5.946947 5.954394 6.795325 4.346384 4.345265 2.513385 2.518766 0.000000 5.454670 5.626508 0.994938 2.412471 3.653309 7.716272 8.025631 7.493761 8.029268 7.703844 6.832254 8.618422 7.517973 8.633284 7.935760 9.179379 7.745332 9.186679 7.950147 3.294967 4.085689 4.859169 5.515602 1.975243 6.496016 6.153671 7.815655 7.533047 8.272567 8.707686 7.339334 6.922608 8.862434 7.641318 8.891068 8.356660 9.819307 8.033983 9.827363 8.380733 4.045841 4.236912 3.839443 3.351665 6.393999 5.763766 8.622329 8.157575 9.348676 0.000000 0.2187565 0.1160832 0.0887379 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= 320 320 320 320 321 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 120967 LenC2= 19624 LenP2D= 59716. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 3.14D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 315 315 315 315 316 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1280.65036991706 -1280.61848040560 0.031889511462 -1280.96637338930 -0.347892983703 -1280.88204828337 0.084325105936 -1281.13970806250 -0.257659779135 -1281.17056269713 -0.030854634625 -1281.17323963325 -0.002676936127 -1281.17378717463 -0.000547541377 -1281.17382788800 -0.000040713370 -1281.17369765497 0.000130233027 -1281.17370480494 -0.000007149964 -1281.17370178668 0.000003018258 -1281.17371071413 -0.000008927451 -1281.17371107057 -0.000000356443 -1281.17371109348 -0.000000022902 -1281.17371109412 -0.000000000646 -1281.17371109425 -0.000000000126 -1281.17371109420 0.000000000046 -1281.17371109 18 1.276661671830e+03 -8.273665827810e+03 3.073095560427e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353306 IEndB= 353306 NGot= 939524096 MDV= 939297987 LenX= 939297987 LenY= 939187322 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. -7.77648445e-01 2.47077150e-01 7.44677558e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003195663 -0.001859474 0.034453121 0.021246688 -0.003123821 -0.043450715 -0.031628217 0.005114461 0.004677208 0.035492525 -0.021033289 0.003341350 -0.009996272 0.006764956 -0.001788484 -0.001459781 0.000196318 0.016044564 -0.002413958 -0.006693354 -0.007587068 0.002206577 0.007359131 -0.007118760 0.002562516 -0.001476908 -0.005923646 0.003186050 0.000358313 -0.006031269 -0.014391191 0.006533589 -0.027134514 0.002639646 -0.000314458 -0.006784006 0.002375767 -0.000366406 -0.006558253 -0.002832687 0.005071292 0.011725694 -0.005815872 -0.003712209 0.011094247 0.003039192 0.012818444 0.005391852 -0.005848251 -0.012402096 0.003460666 0.001289435 0.008798282 0.005223635 -0.004602834 -0.008347834 0.003858189 -0.012266799 -0.003998503 -0.001826374 0.012510322 0.004198397 0.009809703 0.004482732 -0.005121907 0.033413376 -0.001145335 -0.031930076 0.010767094 0.002778070 0.015414276 -0.008527777 0.011111780 0.004252072 -0.010697375 -0.010909611 0.011179090 0.005137623 0.009506505 0.003239765 -0.008789861 -0.009181797 0.008557609 0.004137751 0.000177648 0.012382954 -0.003977110 0.001236133 0.000207091 -0.010534347 0.002976581 0.003717703 -0.005494108 0.000579725 -0.003554502 -0.006745171 0.003755861 0.002070789 -0.006798514 0.001936838 -0.003120478 -0.007230200 -0.003445873 -0.002182607 0.006217547 -0.001674382 0.003059702 0.006638171 0.002128752 0.006082319 -0.000263928 -0.001875766 -0.005971399 -0.001009787 -0.000127739 0.004583261 0.004355132 -0.003029821 -0.004053045 0.003730319 0.001500493 0.001949412 -0.005285964 0.002997625 -0.005641778 -0.002744782 -0.005337287 -0.002013046 0.004470614 -0.004259158 -0.000442107 0.002077628 0.003977503 -0.005828640 -0.000921183 -0.003646769 -0.003263486 0.004114996 0.004775373 0.002211696 -0.004185500 -0.004732615 0.004565347 0.002074489 0.000336097 0.006493632 -0.002054785 0.003011241 -0.010728475 0.003248513 0.043450715 0.009773839 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1281.19485132702 -1281.19487996381 -0.000028636787 -1281.19487910189 0.000000861919 -1281.19488022432 -0.000001122433 -1281.19488024226 -0.000000017938 -1281.19488025340 -0.000000011138 -1281.19488025429 -0.000000000888 -1281.19488025431 -0.000000000024 -1281.19488025430 0.000000000015 -1281.19488025 9 1.274888406188e+03 -8.227343783953e+03 3.051053553096e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353306 IEndB= 353306 NGot= 939524096 MDV= 939297987 LenX= 939297987 LenY= 939187322 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-10.051860 -10.042893 -9.970533 -9.960092 -9.926586 -9.917886 -9.915517 -9.913975 -9.913688 -9.913553 -9.913117 -9.909350 -9.908991 -9.908534 -9.908357 -9.908236 -9.908130 -9.907935 -9.907813 -9.904081 -9.903758 -9.903180 -9.903118 -9.902084 -1.032432 -1.004714 -0.953057 -0.924327 -0.862769 -0.812188 -0.776955 -0.768902 -0.739590 -0.727376 -0.703273 -0.683418 -0.675196 -0.671424 -0.662500 -0.648812 -0.616964 -0.600872 -0.576246 -0.566919 -0.549079 -0.542201 -0.529185 -0.529123 -0.520961 -0.517277 -0.500154 -0.472989 -0.464625 -0.458044 -0.449126 -0.429198 -0.428250 -0.425736 -0.423841 -0.417652 -0.407674 -0.405451 -0.399234 -0.394625 -0.391162 -0.384328 -0.381050 -0.376861 -0.374997 -0.370290 -0.365038 -0.361796 -0.358473 -0.349344 -0.346714 -0.333623 -0.329606 -0.320060 -0.317263 -0.314892 -0.312214 -0.303852 -0.299703 -0.296329 -0.292595 -0.290462 -0.288904 -0.256703 -0.255789 -0.246338 -0.228662 -0.227651 -0.225285 -0.222703 -0.221590 -0.211847 -0.197315 -0.068992 -0.064657 -0.048168 -0.035299 -0.034249 -0.029921 -0.004217 -0.002302 0.021033 0.050435 0.071229 0.083211 0.083941 0.086470 0.093498 0.094837 0.098006 0.105682 0.109183 0.116580 0.119523 0.124373 0.125391 0.127074 0.128525 0.134166 0.135179 0.137017 0.147661 0.148382 0.150952 0.156447 0.160325 0.166228 0.169389 0.179030 0.180047 0.185042 0.190256 0.195980 0.199851 0.208870 0.212919 0.217767 0.219936 0.225873 0.235574 0.240487 0.245627 0.246787 0.257127 0.263490 0.264482 0.266085 0.269885 0.275177 0.283929 0.286201 0.289985 0.292007 0.294697 0.298409 0.307042 0.313899 0.316128 0.320328 0.322897 0.328295 0.334441 0.337612 0.340851 0.348952 0.351285 0.356439 0.358530 0.360614 0.363962 0.366224 0.372219 0.375476 0.379074 0.381979 0.384588 0.385107 0.392569 0.394404 0.399083 0.406061 0.407534 0.411619 0.414633 0.415467 0.424488 0.428091 0.432609 0.438411 0.442652 0.444551 0.449617 0.456098 0.460747 0.467810 0.479898 0.483533 0.494716 0.497717 0.501006 0.509084 0.509758 0.517841 0.532155 0.535339 0.542197 0.548528 0.556630 0.564363 0.577576 0.583393 0.589661 0.599862 0.603573 0.607081 0.608801 0.611057 0.624172 0.628842 0.633559 0.645657 0.650554 0.663733 0.679109 0.689786 0.695744 0.701964 0.708539 0.722108 0.728347 0.737053 0.755629 0.764777 0.769017 0.777402 0.785227 0.801070 0.815410 0.823520 0.825475 0.830660 0.843072 0.859193 0.874155 0.885222 0.892121 0.905364 0.919552 0.927257 0.932155 0.934677 0.944249 0.956242 0.961204 0.971646 0.976131 0.996453 1.000659 1.009355 1.021242 1.030772 1.042148 1.043174 1.056874 1.088738 1.111963 1.127596 1.135031 1.143000 1.154174 1.164046 1.183115 1.195429 1.196885 1.209490 1.218727 1.238923 1.251506 1.260802 1.274279 1.284359 1.325990 1.355160 1.360804 1.419806 1.460915 1.481345 1.497537 1.511199 1.522411 1.606221 1.685382 1.690501 1.770330 22.285235 22.310262 22.390826 22.425251 22.450062 22.509788 22.541545 22.559951 22.567218 22.579286 22.592678 22.601014 22.619668 22.641803 22.668400 22.673606 22.674562 22.681083 22.713136 22.725468 22.738180 22.784930 22.792453 22.813805 31.502502 41.441234 41.521827 41.529466 41.549206 29.116212 29.115881 29.116872 29.117669 22.044866 15.956561 15.958648 15.957695 15.958747 15.955817 15.956197 15.955426 15.952472 15.952432 15.952368 15.952077 15.955833 15.955860 15.954903 15.955699 15.954496 15.954426 15.955833 15.955360 15.955893 15.955893 15.955588 15.955093 15.954849 2.507651 2.412817 2.855544 2.741445 2.020964 1.466272 1.492727 1.494327 1.517893 1.570875 1.581807 1.646168 1.631436 1.605058 1.677049 1.672167 1.635010 1.699482 1.565594 1.628909 1.596632 1.516532 1.494852 1.489003 1.424414 1.499353 1.525594 1.589061 1.172133 1.076007 1.180999 1.501581 1.406245 1.688214 1.848031 1.345393 1.423983 1.326771 1.442940 1.344044 1.331135 1.587859 1.722054 1.476720 1.472340 1.234226 1.709493 1.431127 1.495982 1.831999 1.469603 1.306022 1.141208 1.680643 1.022796 1.035990 1.419203 1.744156 1.502370 1.476261 1.518650 2.188374 1.664055 2.212906 1.214322 2.258024 1.987680 1.220139 1.926591 1.233253 1.211954 1.718085 1.244348 2.262509 1.400329 1.360261 1.377069 1.507015 1.488186 2.243312 1.641129 1.576811 2.182436 1.522490 1.298168 1.312751 1.385227 1.326508 1.329877 1.309540 1.306251 1.204062 1.274192 1.314142 1.708511 1.287313 1.258009 1.874754 1.299413 1.435375 1.529512 1.423769 1.487756 1.240751 1.521144 1.465985 1.342605 1.459047 1.650641 1.845512 1.517055 1.613739 1.372227 1.313887 1.493002 1.583686 1.283762 1.269788 1.043988 1.190193 1.244681 1.303633 1.423750 1.523067 1.394323 1.215671 1.747253 1.685151 1.686624 1.416575 1.649038 1.617445 1.519147 1.458177 1.438147 1.515504 1.735584 1.889148 1.564884 1.693681 1.479630 1.974808 1.613181 1.510357 1.725196 1.825765 1.753595 1.841904 2.060549 1.785289 1.660009 1.749928 1.690948 1.848092 1.865323 1.749125 1.721162 1.735031 1.887660 1.953808 1.907264 1.671501 1.923897 1.867641 2.063492 1.931279 1.906370 1.674020 2.205434 2.187738 2.144444 1.939352 1.704304 2.765520 2.136616 2.162396 2.166887 2.081592 1.969131 2.294722 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13236 0.85933 0.94676 0.89797 1.01389 1.25931 1.15220 0.22055 0.44853 0.37058 1.13252 0.85920 0.97310 0.85460 1.21278 1.09519 1.07611 0.39750 0.40436 0.27944 1.13236 0.85939 0.95335 0.88433 1.18249 1.09497 1.16963 0.41228 0.32413 0.41498 1.13255 0.85912 0.97941 0.85068 1.07545 1.18252 1.11430 0.27417 0.35534 0.39338 1.15906 0.83123 0.81697 0.71275 0.95947 1.17439 1.00523 0.13310 0.42997 0.18070 1.17425 0.81393 0.71856 0.66597 0.87229 0.87092 0.91149 0.11024 0.19729 0.12446 1.17438 0.81371 0.75311 0.44650 0.82840 0.88617 0.87225 0.06317 -0.00419 -0.16016 1.17438 0.81372 0.75372 0.43597 0.81566 0.88957 0.88155 0.10775 -0.04295 -0.17097 1.17435 0.81371 0.75415 0.46214 0.82312 0.88428 0.90189 0.11436 -0.00549 -0.08714 1.17435 0.81372 0.75408 0.45919 0.83274 0.88022 0.89720 0.09596 0.00760 -0.08065 1.17442 0.81412 0.74583 0.62992 0.85926 0.93068 0.78961 0.04904 0.17945 0.08500 1.17435 0.81400 0.74876 0.57280 0.82964 0.88765 0.90686 0.19960 0.08924 0.21522 1.17435 0.81401 0.74856 0.56996 0.82296 0.89059 0.91112 0.18112 0.10573 0.22911 1.17436 0.81403 0.74913 0.55233 0.82749 0.88434 0.90720 0.22208 0.09522 0.17277 1.17436 0.81403 0.74934 0.55172 0.82186 0.88601 0.91072 0.17768 0.11455 0.19790 1.17441 0.81415 0.75477 0.52624 0.82111 0.89733 0.88380 0.20047 0.16101 0.01476 1.17442 0.81415 0.75514 0.52590 0.81625 0.89866 0.88620 0.17055 0.17483 0.02638 1.17442 0.81413 0.75471 0.52900 0.81166 0.88963 0.90036 0.14292 0.10490 0.12231 1.17442 0.81414 0.75491 0.52806 0.82301 0.88447 0.89406 0.21338 0.07612 0.07442 1.17433 0.81405 0.73400 0.59402 0.79211 0.85359 0.96422 0.02079 0.03138 0.18178 1.17428 0.81410 0.72247 0.71942 0.92165 0.85888 0.88957 0.24525 0.08927 0.17489 1.17451 0.81427 0.80089 0.12293 0.80959 0.79599 0.86529 0.08336 0.14232 0.06954 1.17440 0.81396 0.75626 0.38753 0.87895 0.87714 0.82446 -0.13537 -0.11722 0.01910 1.17470 0.81382 0.81213 0.24722 0.79569 0.87815 0.74171 0.08752 0.13165 0.14866 1.17440 0.81404 0.75242 0.55631 0.88402 0.90609 0.81995 0.19415 0.12351 0.16928 1.17440 0.81403 0.75362 0.54937 0.87794 0.90056 0.83167 0.17301 0.07260 0.24518 1.17442 0.81415 0.75620 0.51963 0.88196 0.89680 0.82451 0.12427 0.02201 0.20703 1.17441 0.81411 0.75624 0.52598 0.88528 0.90280 0.81634 0.11884 0.08614 0.14061 1.17442 0.81416 0.75495 0.53608 0.86779 0.91504 0.81965 0.04452 0.15066 0.16890 0.50516 0.24711 0.51043 0.24203 0.51476 0.26047 0.51558 0.24060 0.51645 0.24425 0.51622 0.24404 0.51627 0.24450 0.51589 0.25981 0.51599 0.25826 0.51606 0.25665 0.51604 0.25800 0.50377 0.18959 0.51037 0.24750 0.51212 0.26454 0.48330 0.17037 0.51593 0.25225 0.51568 0.24665 0.51616 0.25996 0.51637 0.25604 0.51620 0.25748 0.47048 0.14047 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 O O O O N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.301492 -0.284788 -0.427917 -0.216912 -0.402863 -0.459407 0.326663 0.341603 0.164620 0.165593 -0.257332 -0.438109 -0.447521 -0.398951 -0.398180 -0.248044 -0.242472 -0.244037 -0.236991 -0.160280 -0.609778 0.321318 0.520759 0.168752 -0.394165 -0.392389 -0.220966 -0.220751 -0.246180 0.247725 0.247537 0.224765 0.243822 0.239299 0.239744 0.239236 0.224303 0.225748 0.227290 0.225966 0.306645 0.242134 0.223336 0.346326 0.231820 0.237667 0.223882 0.227590 0.226329 0.389052 0.00000 -8.13946682e-01 5.03598587e-02 8.02454810e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0688 0.1280 2.0396 2.9080 -174.5514 -154.0317 -158.9552 10.9962 2.2290 -7.2294 -12.0386 8.4810 3.5576 10.9962 2.2290 -7.2294 -43.8838 -10.7312 16.0442 -37.9141 10.7991 11.5115 -46.0423 -10.9331 22.2250 -41.1423 -10655.5691 -4389.9612 -1407.9556 493.6283 -312.1003 186.7148 -162.4028 35.6847 -33.6793 -2703.0625 -1851.1682 -920.3150 -103.9545 -2.3314 -56.8913 0 -1281.1948803 4.553E-9 1.056E-5 -8.950401,6.3054242,2.6449768,8.1753744,1.6571884,-5.3748773 C01[X(C24H21N1O4)] -0.8139467 0.0503599 0.8024548 @ 0.000025814 -0.000002793 -0.000024587 0.000019801 0.000007035 -0.000035130 0.000006183 0.000008852 -0.000005365 0.000007314 0.000010860 -0.000001549 0.000001379 0.000033465 0.000013051 0.000015226 -0.000003842 -0.000008786 -0.000006146 0.000000959 0.000011815 -0.000009295 -0.000003719 0.000010348 0.000000722 -0.000005045 -0.000004704 0.000005285 -0.000002726 -0.000003708 -0.000008474 -0.000002500 0.000025668 -0.000001503 -0.000006125 -0.000002725 0.000001792 -0.000000297 -0.000004680 -0.000000545 0.000000116 0.000006040 -0.000002177 -0.000009367 0.000002956 -0.000002097 0.000005408 0.000004930 0.000000029 -0.000007442 0.000001880 -0.000001282 -0.000004751 -0.000000549 0.000004268 -0.000002929 -0.000001802 0.000016870 0.000036156 0.000015935 -0.000013025 -0.000027916 -0.000020348 -0.000054163 -0.000008246 0.000042890 -0.000000190 -0.000004049 0.000003941 -0.000004143 -0.000025487 -0.000002317 -0.000002945 0.000009100 0.000001929 0.000000397 0.000010784 -0.000004205 -0.000003257 0.000006480 -0.000000807 -0.000005437 -0.000000167 0.000006157 0.000002039 0.000003476 -0.000003864 -0.000003356 -0.000003324 0.000001572 0.000000943 0.000001571 -0.000006555 0.000006135 0.000003759 -0.000007891 -0.000002041 0.000001475 0.000001206 0.000003544 -0.000001642 -0.000000768 -0.000001426 -0.000004756 0.000003278 0.000001014 -0.000005297 0.000002140 -0.000002682 -0.000002579 0.000001508 0.000002919 -0.000004614 -0.000000806 -0.000003911 -0.000002839 0.000004339 0.000001863 -0.000005906 0.000001577 0.000001997 -0.000001248 -0.000008194 0.000002254 0.000003238 -0.000005285 0.000006114 0.000008233 0.000003748 0.000001585 -0.000013666 -0.000008627 0.000000630 0.000004849 -0.000003810 -0.000001893 -0.000001883 0.000000506 -0.000001229 0.000004441 -0.000000396 -0.000006011 0.000002032 0.000000023 -0.000004191 0.000005146 0.000002077 0.000005303 -0.000002279 -0.000002057 366.2610999999997 AuxInfo=1/0/N:29,27,28,18,19,16,17,25,26,14,15,12,13,21,11,23,9,10,7,8,6,20,24,22,5,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,23.3,24.3,27.1,28.1/rA:50OO1OO1NCC3C3C3C3CC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8s9;s1s6;s7;s8;s9;s10;s12;s13;s14s16;s15s17;s5;s20;s1s2s5;s21;s3s4s20;s23;s23;s25;s26;s27s28;s6;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s5;s25;s26;s27;s28;s29;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000100105 EM64L-G09RevD.01 26-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C24H21NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 366.2610999999997 0 1 AuxInfo=1/0/N:29,27,28,18,19,16,17,25,26,14,15,12,13,21,11,23,9,10,7,8,6,20,24,22,5,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,23.3,24.3,27.1,28.1/rA:50OO1OO1NCC3C3C3C3CC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8s9;s1s6;s7;s8;s9;s10;s12;s13;s14s16;s15s17;s5;s20;s1s2s5;s21;s3s4s20;s23;s23;s25;s26;s27s28;s6;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s5;s25;s26;s27;s28;s29;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23575.inp" -scrdir="/scratch/" chk=000100105-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 000100105 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000061 0.000019 0.019329 0.005480 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.674682e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2620.2069725300 332 780 332 102 102 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 366.2610999999997 AuxInfo=1/0/N:29,27,28,18,19,16,17,25,26,14,15,12,13,21,11,23,9,10,7,8,6,20,24,22,5,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,23.3,24.3,27.1,28.1/rA:50OO1OO1NCC3C3C3C3CC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8s9;s1s6;s7;s8;s9;s10;s12;s13;s14s16;s15s17;s5;s20;s1s2s5;s21;s3s4s20;s23;s23;s25;s26;s27s28;s6;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s5;s25;s26;s27;s28;s29;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.361942 0.000000 4.545784 4.737255 0.000000 5.769886 4.923617 2.325753 0.000000 2.264220 2.354656 2.672956 3.640176 0.000000 2.441103 4.234372 6.851394 8.208320 4.675209 0.000000 2.990424 4.758329 7.114553 8.525190 4.886003 1.530947 0.000000 2.974647 5.147702 6.739280 8.416008 5.046049 1.531184 2.386484 0.000000 3.662578 5.756523 7.189799 8.894529 5.347209 2.426071 1.426843 2.357024 0.000000 3.654072 5.959566 6.961645 8.829047 5.437536 2.426436 2.357882 1.426424 1.475938 0.000000 1.478325 2.773460 5.949789 7.006018 3.625193 1.537901 2.586669 2.590090 3.618558 3.619895 0.000000 3.672411 4.875970 7.656993 8.817434 5.240963 2.652109 1.404373 3.771484 2.459695 3.691708 3.279587 0.000000 3.644249 5.662562 6.887976 8.588535 5.557288 2.651864 3.771267 1.404293 3.690940 2.459282 3.284630 5.133544 0.000000 4.745200 6.699368 7.804436 9.527399 6.083533 3.765177 2.464476 3.742261 1.411980 2.626857 4.862788 2.858701 5.023557 0.000000 4.729474 7.087090 7.322225 9.387784 6.260153 3.765498 3.743440 2.463965 2.627593 1.412127 4.864375 5.024737 2.857878 3.325626 0.000000 4.744395 5.953811 8.231731 9.451408 5.983134 3.904451 2.431119 4.753499 2.817090 4.272792 4.608339 1.418510 6.156675 2.460132 5.413732 0.000000 4.711861 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7.771748 5.029030 5.582576 4.540907 6.618914 5.185505 6.420835 5.370750 3.511963 7.887739 4.988558 7.562000 3.193002 8.838315 4.053957 8.694458 5.444812 4.726585 4.843205 3.448005 6.850766 3.916767 2.173696 3.440956 1.095802 2.182332 6.183468 4.863280 6.414110 3.431993 8.285519 5.832755 7.725677 2.837379 9.839134 4.361894 9.611517 5.682384 5.550047 4.805042 5.285996 5.014193 2.494981 4.349534 0.000000 6.373206 5.495516 8.422439 8.316936 6.202397 7.089772 6.359210 8.375226 7.319681 8.481938 6.531307 5.214374 9.543674 7.314083 9.739877 5.194090 10.675762 6.327719 10.761673 6.211077 5.460805 5.834864 3.942571 7.674913 3.442395 3.443529 2.181494 2.181712 1.095966 7.462566 5.690339 7.399115 4.619551 9.704603 8.240069 10.038619 4.585546 11.606757 6.635800 11.747045 6.030359 5.946947 5.954394 6.795325 4.346384 4.345265 2.513385 2.518767 0.000000 5.454671 5.626509 0.994939 2.412472 3.653310 7.716272 8.025631 7.493761 8.029268 7.703845 6.832255 8.618423 7.517973 8.633285 7.935760 9.179379 7.745331 9.186679 7.950147 3.294967 4.085689 4.859170 5.515603 1.975244 6.496016 6.153671 7.815656 7.533048 8.272567 8.707686 7.339334 6.922609 8.862435 7.641317 8.891068 8.356659 9.819307 8.033983 9.827364 8.380733 4.045841 4.236913 3.839443 3.351666 6.394000 5.763766 8.622330 8.157576 9.348677 0.000000 C24H21NO4 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 0 366.2610999999997 AuxInfo=1/0/N:29,27,28,18,19,16,17,25,26,14,15,12,13,21,11,23,9,10,7,8,6,20,24,22,5,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,23.3,24.3,27.1,28.1/rA:50OO1OO1NCC3C3C3C3CC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8s9;s1s6;s7;s8;s9;s10;s12;s13;s14s16;s15s17;s5;s20;s1s2s5;s21;s3s4s20;s23;s23;s25;s26;s27s28;s6;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s5;s25;s26;s27;s28;s29;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2187565 0.1160832 0.0887379 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= 120967 LenC2= 19624 LenP2D= 59716. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 3.14D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 315 315 315 315 316 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1280.70033594434 -1280.59229552842 0.108040415920 -1280.97199124434 -0.379695715925 -1280.97780237421 -0.005811129869 -1281.13021375735 -0.152411383137 -1281.19219053027 -0.061976772925 -1281.19424561038 -0.002055080102 -1281.19486146079 -0.000615850413 -1281.19492719236 -0.000065731566 -1281.19490146407 0.000025728282 -1281.19490969534 -0.000008231269 -1281.19490409077 0.000005604568 -1281.19491403559 -0.000009944819 -1281.19491450947 -0.000000473874 -1281.19491453548 -0.000000026011 -1281.19491453582 -0.000000000346 -1281.19491453590 -0.000000000073 -1281.19491453590 -0.000000000005 -1281.19491454 18 1.274888190869e+03 -8.227343536530e+03 3.051053458595e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 353854 IEndB= 353854 NGot= 939524096 MDV= 939297439 LenX= 939297439 LenY= 939186774 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523260 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= 710000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.35D-14 1.00D-09 XBig12= 6.14D+02 1.36D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.35D-14 1.00D-09 XBig12= 1.45D+02 3.62D+00. 150 vectors produced by pass 2 Test12= 2.35D-14 1.00D-09 XBig12= 6.49D-01 6.26D-02. 150 vectors produced by pass 3 Test12= 2.35D-14 1.00D-09 XBig12= 3.21D-04 1.33D-03. 112 vectors produced by pass 4 Test12= 2.35D-14 1.00D-09 XBig12= 5.53D-08 1.89D-05. 13 vectors produced by pass 5 Test12= 2.35D-14 1.00D-09 XBig12= 9.28D-12 5.45D-07. 3 vectors produced by pass 6 Test12= 2.35D-14 1.00D-09 XBig12= 5.07D-15 5.71D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 728 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 269.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 265.862 -40.865 317.904 -37.265 0.256 224.459 453.413 -83.912 595.796 -121.970 1.969 485.361 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10929.500S 2017-07-26T08:08:21.000+02:00 -18.82758 -18.79634 -18.78201 -18.74288 -14.03121 -10.05186 -10.04289 -9.97053 -9.96009 -9.92659 -9.91789 -9.91552 -9.91398 -9.91369 -9.91355 -9.91312 -9.90935 -9.90899 -9.90854 -9.90836 -9.90824 -9.90813 -9.90794 -9.90782 -9.90408 -9.90376 -9.90318 -9.90312 -9.90209 -1.03243 -1.00471 -0.95306 -0.92433 -0.86277 -0.81219 -0.77696 -0.76891 -0.73959 -0.72738 -0.70327 -0.68342 -0.67520 -0.67142 -0.66250 -0.64881 -0.61696 -0.60087 -0.57625 -0.56692 -0.54908 -0.54220 -0.52919 -0.52912 -0.52096 -0.51728 -0.50015 -0.47299 -0.46463 -0.45805 -0.44913 -0.42920 -0.42825 -0.42574 -0.42384 -0.41765 -0.40767 -0.40545 -0.39923 -0.39463 -0.39116 -0.38433 -0.38105 -0.37686 -0.37500 -0.37029 -0.36504 -0.36180 -0.35847 -0.34934 -0.34671 -0.33362 -0.32961 -0.32006 -0.31727 -0.31489 -0.31222 -0.30385 -0.29970 -0.29633 -0.29260 -0.29046 -0.28890 -0.25670 -0.25579 -0.24634 -0.22866 -0.22765 -0.22529 -0.22270 -0.22159 -0.21185 -0.19732 -0.06899 -0.06466 -0.04817 -0.03530 -0.03425 -0.02992 -0.00422 -0.00230 0.02103 0.05043 0.07123 0.08321 0.08394 0.08647 0.09350 0.09483 0.09800 0.10568 0.10918 0.11658 0.11952 0.12437 0.12539 0.12707 0.12853 0.13417 0.13518 0.13702 0.14766 0.14838 0.15095 0.15644 0.16032 0.16623 0.16939 0.17903 0.18004 0.18504 0.19025 0.19598 0.19985 0.20887 0.21292 0.21777 0.21994 0.22587 0.23557 0.24048 0.24562 0.24679 0.25713 0.26349 0.26448 0.26608 0.26988 0.27517 0.28392 0.28620 0.28998 0.29201 0.29470 0.29840 0.30703 0.31390 0.31612 0.32032 0.32289 0.32830 0.33444 0.33761 0.34085 0.34894 0.35128 0.35644 0.35853 0.36061 0.36396 0.36622 0.37222 0.37547 0.37907 0.38198 0.38458 0.38510 0.39256 0.39440 0.39907 0.40605 0.40752 0.41161 0.41462 0.41546 0.42449 0.42809 0.43260 0.43840 0.44265 0.44455 0.44961 0.45609 0.46075 0.46780 0.47989 0.48353 0.49471 0.49772 0.50101 0.50908 0.50975 0.51784 0.53215 0.53534 0.54220 0.54852 0.55662 0.56436 0.57757 0.58339 0.58966 0.59986 0.60357 0.60708 0.60880 0.61105 0.62417 0.62884 0.63356 0.64565 0.65055 0.66373 0.67910 0.68978 0.69574 0.70196 0.70854 0.72211 0.72835 0.73705 0.75563 0.76478 0.76902 0.77741 0.78522 0.80107 0.81541 0.82352 0.82547 0.83066 0.84307 0.85919 0.87415 0.88522 0.89212 0.90536 0.91955 0.92726 0.93215 0.93467 0.94425 0.95624 0.96120 0.97164 0.97613 0.99644 1.00066 1.00935 1.02124 1.03077 1.04214 1.04317 1.05687 1.08874 1.11196 1.12759 1.13503 1.14300 1.15417 1.16404 1.18311 1.19542 1.19688 1.20949 1.21873 1.23892 1.25151 1.26080 1.27427 1.28436 1.32599 1.35516 1.36080 1.41981 1.46091 1.48134 1.49754 1.51120 1.52242 1.60622 1.68537 1.69050 1.77033 22.28523 22.31026 22.39082 22.42525 22.45006 22.50979 22.54154 22.55995 22.56722 22.57928 22.59267 22.60101 22.61966 22.64180 22.66840 22.67360 22.67456 22.68108 22.71313 22.72547 22.73818 22.78493 22.79245 22.81380 31.50250 41.44124 41.52183 41.52947 41.54921 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 O O O O N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.301484 -0.284773 -0.427927 -0.216913 -0.402862 -0.459485 0.326650 0.341619 0.164580 0.165672 -0.257317 -0.438114 -0.447585 -0.398942 -0.398155 -0.248039 -0.242460 -0.244026 -0.237007 -0.160209 -0.609836 0.321279 0.520745 0.168745 -0.394158 -0.392370 -0.220970 -0.220760 -0.246182 0.247735 0.247546 0.224757 0.243849 0.239306 0.239744 0.239227 0.224309 0.225746 0.227287 0.225978 0.306627 0.242143 0.223351 0.346324 0.231819 0.237670 0.223885 0.227594 0.226334 0.389055 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O N C C C C C C C C C C C C C C C C C C C C C C C C -0.301484 -0.284773 -0.038871 -0.216913 -0.056538 -0.211750 0.326650 0.341619 0.164580 0.165672 0.214986 -0.194265 -0.208280 -0.159198 -0.158929 -0.023730 -0.016714 -0.016738 -0.011029 0.146419 -0.144342 0.321279 0.520745 0.168745 -0.162339 -0.154700 0.002915 0.006834 -0.019848 0.00000 8.13078455e-01 2.59697220e-02 -8.04514653e-01 2.65861841e+02 -4.08646961e+01 3.17903584e+02 -3.72649897e+01 2.55579002e-01 2.24458734e+02 -5.2816 -3.9439 0.0007 0.0007 0.0009 5.2382 10.1595 22.3882 24.1031 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.2129 22.3626 24.0542 25.2069 28.8250 35.4666 53.5532 59.7692 74.3768 83.0488 100.9314 119.9679 137.9847 149.2094 190.7264 194.9196 222.3525 237.8303 243.5618 288.2573 295.4828 325.3882 359.0793 395.5171 404.3694 409.1962 414.5277 445.2369 450.3062 486.4763 508.8078 535.8031 546.9104 556.3924 560.3053 573.3375 573.5845 597.1020 609.9506 617.6232 618.4120 651.7477 691.5751 694.0723 703.9370 708.9018 722.0212 745.4863 749.3964 759.7903 769.7863 786.5983 794.7752 798.3282 817.1111 851.7424 865.3895 866.7492 877.7162 883.2949 918.1461 925.2812 946.8100 951.2098 975.3333 976.0988 984.0571 986.0334 990.2741 994.4440 996.3962 996.7896 1006.3466 1022.0956 1026.4927 1035.1091 1044.1129 1079.1891 1087.7066 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