Gaussian 09 GINC-KIMIK2027 CBGUSER 000210875 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 340.2469999999998 0 1 AuxInfo=1/0/N:17,27,14,20,18,19,26,25,15,16,24,23,7,9,10,12,8,11,6,22,21,13,4,5,2,3,1/E:(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.3,20.3,21.3,22.3,25.1/rA:55OO1ONNCCCCCC3CC3CC3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s4s6;s4s7;s4;s5;s1s10;s2s5;s13;s11;s11;s14;s15;s16;s18s19;s1;s3s21;s21;s22;s23;s24s25;s3;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s14;s14;s15;s16;s17;s17;s17;s18;s19;s20;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18931.inp" -scrdir="/scratch/" chk=000210875.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000210875 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 14 14 14 15 15 16 16 17 17 17 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 27 27 27 12 21 13 22 27 8 9 10 6 11 13 7 8 28 9 29 30 31 32 33 34 12 35 36 15 16 37 38 14 17 39 40 18 41 19 42 43 44 45 20 46 20 47 48 22 23 24 25 49 26 50 26 51 52 53 54 55 1.4645 1.3716 1.2175 1.378 1.4478 1.4991 1.5028 1.4969 1.4936 1.4503 1.4144 1.5452 1.5587 1.1203 1.5401 1.1083 1.099 1.1106 1.1062 1.1049 1.1109 1.534 1.1151 1.1153 1.4045 1.4046 1.1042 1.1003 1.5178 1.5232 1.1106 1.1106 1.3968 1.0889 1.3968 1.0889 1.0947 1.0997 1.0985 1.3989 1.09 1.399 1.0899 1.0888 1.4366 1.3886 1.3871 1.41 1.0853 1.4104 1.0851 1.3862 1.088 1.0876 1.0934 1.0933 1.0979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 22 8 8 9 6 6 11 5 5 5 7 7 8 6 6 6 9 9 29 4 4 4 6 6 31 4 4 4 7 7 33 4 4 4 12 12 35 5 5 15 1 1 1 10 10 37 2 2 5 13 13 13 17 17 39 11 11 18 11 11 19 14 14 14 43 43 44 15 15 20 16 16 20 18 18 19 1 1 22 3 3 21 21 21 25 22 22 26 23 23 26 24 24 25 3 3 3 53 53 54 1 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 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 27 27 27 27 27 27 21 27 9 10 10 11 13 13 7 8 28 8 28 28 9 29 30 29 30 30 6 31 32 31 32 32 7 33 34 33 34 34 12 35 36 35 36 36 15 16 16 10 37 38 37 38 38 5 14 14 17 39 40 39 40 40 18 41 41 19 42 42 43 44 45 44 45 45 20 46 46 20 47 47 19 48 48 22 23 23 21 24 24 25 49 49 26 50 50 26 51 51 25 52 52 53 54 55 54 55 55 117.2714 116.9527 105.7021 111.7859 112.2871 115.3235 123.0937 121.5617 113.2678 112.1862 107.0697 105.7705 109.3423 109.1548 104.7632 111.3086 111.7751 110.1376 112.3238 106.6185 108.8536 106.4878 112.3639 110.0757 112.1042 106.7815 108.1442 112.035 106.5956 111.8139 111.0141 107.1351 107.7265 113.8007 109.8966 111.5445 108.4471 105.3128 119.589 119.5824 120.8247 102.0407 108.8328 108.7849 112.3743 113.2634 111.0425 119.9819 124.1053 115.9119 110.8088 110.4536 109.5611 110.073 110.1736 105.6468 119.2037 120.2498 120.5464 119.1925 120.2558 120.5499 111.4371 111.2998 111.4651 108.1615 108.0911 106.1615 120.3523 119.7048 119.943 120.362 119.7108 119.9269 120.0638 119.9685 119.9675 113.3207 126.823 119.8562 113.0406 126.7982 120.1611 119.3564 121.3416 119.3019 119.2871 121.3574 119.3555 120.7176 118.8566 120.4258 120.6214 118.9117 120.4669 110.4953 110.4687 101.4681 111.9959 110.9468 111.0011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 21 12 12 27 27 22 22 22 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 11 11 11 13 13 13 6 6 13 13 6 6 11 11 5 5 5 8 8 8 28 28 28 5 5 5 7 7 7 28 28 28 6 6 6 29 29 29 30 30 30 4 4 4 35 35 35 36 36 36 5 5 16 16 5 5 15 15 2 2 2 5 5 5 13 13 13 39 39 39 40 40 40 11 11 41 41 11 11 42 42 15 15 46 46 16 16 47 47 1 1 23 23 1 1 22 22 3 3 21 21 21 21 49 49 22 22 50 50 23 23 51 51 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 12 12 12 21 21 22 22 27 27 27 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 6 6 6 6 6 6 11 11 11 11 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 10 37 38 22 23 21 24 53 54 55 6 31 32 6 31 32 7 33 34 7 33 34 12 35 36 12 35 36 7 8 28 7 8 28 15 16 15 16 2 14 2 14 9 29 30 9 29 30 9 29 30 4 31 32 4 31 32 4 31 32 4 33 34 4 33 34 4 33 34 1 37 38 1 37 38 1 37 38 18 41 18 41 19 42 19 42 17 39 40 17 39 40 43 44 45 43 44 45 43 44 45 20 46 20 46 20 47 20 47 19 48 19 48 18 48 18 48 3 24 3 24 25 49 25 49 26 50 26 50 26 51 26 51 25 52 25 52 24 52 24 52 179.9991 -61.055 60.0577 -179.3547 0.7202 179.1384 -0.9706 -61.7972 62.6968 -179.5247 16.0055 -102.6373 140.7877 -106.4479 134.9093 18.3343 -25.854 -149.5292 93.5806 96.2784 -27.3969 -144.287 -159.6129 76.1686 -41.6448 81.78 -42.4386 -160.2519 -127.5883 112.7511 -6.9787 54.0649 -65.5957 174.6744 -77.5374 101.748 100.8372 -79.8774 -4.1995 176.14 177.5543 -2.1062 -138.1388 -19.1301 99.9732 -14.8701 104.1387 -136.7581 102.5484 -138.4428 -19.3395 123.5249 -120.1093 -1.4096 -0.4254 115.9404 -125.36 -117.9698 -1.604 117.0956 25.4515 149.26 -91.1549 -94.3435 29.465 149.0501 146.9796 -89.2119 30.3732 155.9186 39.5116 -87.3315 -78.5114 165.0816 38.2385 37.0197 -79.3873 153.7697 179.4962 -0.4089 0.2199 -179.6852 -179.6218 -0.1012 -0.3455 179.1752 7.7712 130.021 -114.0023 -172.584 -50.3342 65.6425 -176.4583 -55.628 62.6871 61.0701 -178.0997 -59.7845 -55.0447 65.7856 -175.8992 0.0571 -179.9678 179.962 -0.063 0.1952 179.9898 -179.324 0.4706 -0.2052 179.9277 179.8198 -0.0473 0.0772 179.9443 -179.717 0.1501 -0.1398 179.9612 179.7911 -0.1079 -179.9806 0.144 0.0986 -179.7767 -179.8439 0.1434 0.0401 -179.9726 -0.0239 179.9946 179.8541 -0.1275 0.0354 -179.9886 -179.9523 0.0237 -0.0445 179.9799 179.9368 -0.0388 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 309 330 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 55 55 55 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= 23871 NPrTT= 120946 LenC2= 18516 LenP2D= 55637. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 6.11D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 309 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00223 0.00259 0.00384 0.00462 0.00629 0.00751 0.00805 0.00941 0.01061 0.01130 0.01647 0.01802 0.01842 0.01856 0.01976 0.01982 0.02010 0.02039 0.02071 0.02080 0.02087 0.02093 0.02103 0.02103 0.02105 0.02112 0.02113 0.02119 0.02120 0.02183 0.02190 0.02300 0.02640 0.03490 0.03779 0.04243 0.04390 0.04578 0.04972 0.05142 0.05353 0.05372 0.05415 0.05546 0.05629 0.05662 0.05787 0.05877 0.06221 0.06254 0.06575 0.06901 0.08254 0.08449 0.08694 0.09256 0.09401 0.09919 0.10222 0.10607 0.10912 0.12324 0.12811 0.13324 0.15585 0.15773 0.15918 0.15971 0.15995 0.15999 0.15999 0.16000 0.16000 0.16001 0.16001 0.16008 0.16016 0.16017 0.16049 0.16149 0.16349 0.20132 0.21181 0.21427 0.21883 0.21976 0.22001 0.22021 0.22385 0.23144 0.23512 0.24146 0.24473 0.24982 0.25008 0.25043 0.25230 0.25568 0.26125 0.26544 0.27640 0.28235 0.28662 0.29181 0.30046 0.30384 0.30890 0.31547 0.31633 0.31950 0.32214 0.32392 0.32463 0.32540 0.32590 0.32770 0.33007 0.33159 0.33196 0.33223 0.33684 0.33732 0.33779 0.33854 0.33917 0.34190 0.34316 0.34426 0.34619 0.34816 0.34830 0.34923 0.34951 0.34963 0.35057 0.35101 0.35377 0.35428 0.37324 0.38017 0.38432 0.39498 0.41191 0.41432 0.41743 0.41992 0.43807 0.45154 0.45435 0.45848 0.46324 0.46426 0.46609 0.47426 0.47596 0.49603 0.51390 0.88339 RFO step: Lambda=-3.45746483D-08. 1 2 0.00153716 0.00000081 0.00000025 0.00000008 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 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 2.78624 2.64106 2.40232 2.64876 2.76404 2.80904 2.81887 2.80700 2.82959 2.73735 2.64641 2.94450 2.99036 2.08681 2.93527 2.08323 2.08688 2.09551 2.08026 2.08504 2.09631 2.90072 2.09755 2.08316 2.67913 2.67708 2.09411 2.09854 2.90394 2.91301 2.08878 2.09516 2.66880 2.07115 2.66947 2.07035 2.08774 2.08307 2.08685 2.67369 2.07042 2.67266 2.07037 2.06993 2.70939 2.67041 2.66864 2.67737 2.06707 2.67859 2.06782 2.65909 2.06968 2.06963 2.09425 2.09420 2.07859 2.04966 2.04361 1.84307 2.04562 1.99990 2.04130 2.09686 2.14332 2.00093 2.01411 1.82744 1.82212 1.89898 1.89759 1.78485 1.91290 1.95949 1.91649 1.97867 1.90807 1.87586 1.91983 1.93270 1.89423 1.94945 1.89151 1.83638 1.93040 1.91480 1.97468 1.92625 1.88125 1.89722 1.97369 1.91450 1.91486 1.90990 1.85281 2.09154 2.10287 2.08819 1.86462 1.92880 1.91727 1.92513 1.93202 1.89616 2.10423 2.12345 2.05520 1.94727 1.92526 1.89160 1.93778 1.91016 1.84854 2.09588 2.08281 2.10443 2.09620 2.08275 2.10412 1.92607 1.92873 1.93952 1.90361 1.89114 1.87340 2.09852 2.08941 2.09522 2.09854 2.08890 2.09567 2.08892 2.09683 2.09743 2.02370 2.17696 2.08252 2.01684 2.17789 2.08845 2.10403 2.09431 2.08485 2.10233 2.09647 2.08438 2.09565 2.08584 2.10170 2.09338 2.08712 2.10268 1.94604 1.94575 1.83136 1.90972 1.91477 1.91478 3.14063 -1.04787 1.04414 3.13909 -0.00299 -3.13949 0.00194 -1.06979 1.07032 -3.14139 0.36139 -1.69777 2.49507 -1.88996 2.33406 0.24371 -0.64720 -2.78530 1.42488 1.63085 -0.50725 -2.58026 -2.49170 1.66043 -0.40403 1.61696 -0.51409 -2.57855 -1.92645 2.23823 0.15304 1.15422 -0.96429 -3.04948 -1.18552 1.91896 2.01876 -1.15995 -0.02572 3.08941 3.05126 -0.11680 -2.64937 -0.61683 1.50718 -0.42878 1.60376 -2.55542 1.59487 -2.65578 -0.53177 2.26865 -1.93886 0.14540 0.05623 2.13190 -2.06703 -1.96839 0.10728 2.19154 0.66744 2.77673 -1.39695 -1.36250 0.74679 2.85629 2.78089 -1.39300 0.71650 -3.08334 1.10281 -0.99634 -0.91693 -3.01397 1.17007 1.10931 -0.98774 -3.08688 3.11175 -0.04153 0.00696 3.13687 -3.12095 0.00480 -0.01640 3.10935 0.39834 2.56075 -1.70597 -2.71648 -0.55406 1.46240 -3.03791 -0.93097 1.14691 1.08994 -3.08630 -1.00842 -0.94450 1.16244 -3.04286 0.00523 3.13806 -3.12452 0.00830 0.01370 -3.14078 -3.11185 0.01685 -0.00800 3.13781 -3.14079 0.00501 -0.00147 3.13591 -3.13012 0.00726 -0.00107 3.14069 3.14099 -0.00044 -3.14016 0.00394 0.00092 -3.13816 3.14139 -0.00004 -0.00038 3.14137 -0.00057 -3.14106 3.13852 -0.00197 0.00074 -3.14134 -3.14102 0.00010 -0.00026 -3.14137 3.14021 -0.00090 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00003 0.00005 0.00005 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00003 0.00002 0.00002 -0.00003 -0.00001 -0.00004 0.00005 0.00000 -0.00005 0.00005 0.00000 -0.00003 -0.00001 0.00000 0.00002 0.00003 -0.00070 -0.00061 -0.00064 0.00090 0.00096 0.00000 0.00006 -0.00002 -0.00005 -0.00003 -0.00007 -0.00004 -0.00004 0.00039 0.00042 0.00042 -0.00015 -0.00021 -0.00019 -0.00058 -0.00064 -0.00062 -0.00031 -0.00022 -0.00028 0.00017 0.00027 0.00021 0.00055 0.00037 0.00054 0.00015 -0.00002 0.00014 -0.00046 -0.00054 -0.00005 -0.00014 -0.00024 -0.00030 -0.00066 -0.00072 -0.00047 -0.00057 -0.00045 -0.00032 -0.00043 -0.00030 -0.00048 -0.00059 -0.00046 0.00044 0.00029 0.00046 0.00021 0.00007 0.00023 0.00033 0.00018 0.00034 0.00031 0.00032 0.00047 0.00034 0.00035 0.00050 0.00031 0.00032 0.00048 0.00019 0.00014 0.00017 0.00012 0.00008 0.00010 0.00022 0.00017 0.00019 0.00000 -0.00004 0.00009 0.00005 0.00000 0.00001 -0.00009 -0.00008 0.00041 0.00038 0.00039 0.00047 0.00044 0.00046 0.00012 0.00010 0.00011 0.00022 0.00019 0.00020 0.00016 0.00013 0.00014 -0.00003 -0.00002 0.00001 0.00002 0.00003 0.00003 0.00002 0.00002 -0.00003 0.00000 -0.00004 -0.00001 0.00003 0.00000 0.00003 0.00000 0.00016 0.00010 0.00011 0.00005 -0.00010 -0.00012 -0.00004 -0.00006 -0.00008 -0.00008 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00003 -0.00003 -0.00003 -0.00003 -0.00003 0.00004 0.00004 0.00003 0.00003 2.78624 2.64105 2.40225 2.64874 2.76407 2.80923 2.81910 2.80716 2.82958 2.73732 2.64650 2.94447 2.99032 2.08684 2.93518 2.08323 2.08688 2.09548 2.08025 2.08504 2.09628 2.90069 2.09756 2.08315 2.67911 2.67710 2.09410 2.09855 2.90395 2.91298 2.08879 2.09514 2.66880 2.07115 2.66945 2.07035 2.08774 2.08308 2.08684 2.67367 2.07041 2.67266 2.07037 2.06993 2.70941 2.67040 2.66862 2.67737 2.06707 2.67859 2.06783 2.65907 2.06967 2.06963 2.09424 2.09419 2.07858 2.04969 2.04363 1.84293 2.04548 1.99974 2.04123 2.09690 2.14333 2.00108 2.01412 1.82742 1.82215 1.89892 1.89747 1.78479 1.91293 1.95952 1.91642 1.97867 1.90813 1.87585 1.91969 1.93268 1.89428 1.94950 1.89159 1.83635 1.93039 1.91466 1.97475 1.92629 1.88131 1.89711 1.97371 1.91449 1.91484 1.90999 1.85286 2.09148 2.10293 2.08818 1.86467 1.92879 1.91726 1.92519 1.93195 1.89615 2.10425 2.12344 2.05518 1.94722 1.92519 1.89164 1.93783 1.91018 1.84856 2.09589 2.08279 2.10444 2.09621 2.08275 2.10412 1.92611 1.92873 1.93953 1.90357 1.89113 1.87340 2.09851 2.08941 2.09523 2.09853 2.08891 2.09567 2.08893 2.09682 2.09743 2.02368 2.17699 2.08252 2.01682 2.17792 2.08844 2.10404 2.09432 2.08482 2.10235 2.09649 2.08434 2.09564 2.08580 2.10174 2.09337 2.08708 2.10273 1.94604 1.94571 1.83135 1.90972 1.91478 1.91482 3.13993 -1.04848 1.04350 3.13999 -0.00204 -3.13948 0.00200 -1.06981 1.07027 -3.14143 0.36133 -1.69781 2.49503 -1.88957 2.33447 0.24413 -0.64734 -2.78551 1.42469 1.63027 -0.50790 -2.58088 -2.49202 1.66022 -0.40430 1.61713 -0.51383 -2.57835 -1.92590 2.23860 0.15358 1.15437 -0.96431 -3.04933 -1.18597 1.91841 2.01871 -1.16009 -0.02595 3.08911 3.05061 -0.11752 -2.64983 -0.61740 1.50673 -0.42910 1.60333 -2.55573 1.59439 -2.65636 -0.53224 2.26909 -1.93856 0.14585 0.05644 2.13197 -2.06680 -1.96807 0.10747 2.19188 0.66774 2.77705 -1.39648 -1.36217 0.74714 2.85679 2.78120 -1.39268 0.71698 -3.08315 1.10295 -0.99617 -0.91681 -3.01389 1.17017 1.10952 -0.98756 -3.08669 3.11175 -0.04157 0.00705 3.13691 -3.12095 0.00481 -0.01649 3.10927 0.39875 2.56113 -1.70558 -2.71600 -0.55362 1.46285 -3.03779 -0.93087 1.14702 1.09016 -3.08611 -1.00822 -0.94434 1.16257 -3.04272 0.00521 3.13804 -3.12451 0.00832 0.01373 -3.14075 -3.11183 0.01687 -0.00803 3.13780 -3.14083 0.00500 -0.00144 3.13591 -3.13009 0.00726 -0.00091 3.14079 3.14109 -0.00040 -3.14026 0.00383 0.00088 -3.13821 3.14131 -0.00012 -0.00040 3.14136 -0.00058 -3.14105 3.13853 -0.00194 0.00071 -3.14137 -3.14104 0.00007 -0.00022 -3.14133 3.14024 -0.00086 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000007 0.005513 0.001537 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.335877e-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 R54 R55 R56 R57 1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 14 14 14 15 15 16 16 17 17 17 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 27 27 27 12 21 13 22 27 8 9 10 6 11 13 7 8 28 9 29 30 31 32 33 34 12 35 36 15 16 37 38 14 17 39 40 18 41 19 42 43 44 45 20 46 20 47 48 22 23 24 25 49 26 50 26 51 52 53 54 55 1.4744 1.3976 1.2713 1.4017 1.4627 1.4865 1.4917 1.4854 1.4974 1.4485 1.4004 1.5582 1.5824 1.1043 1.5533 1.1024 1.1043 1.1089 1.1008 1.1034 1.1093 1.535 1.11 1.1024 1.4177 1.4167 1.1082 1.1105 1.5367 1.5415 1.1053 1.1087 1.4123 1.096 1.4126 1.0956 1.1048 1.1023 1.1043 1.4149 1.0956 1.4143 1.0956 1.0954 1.4337 1.4131 1.4122 1.4168 1.0938 1.4175 1.0942 1.4071 1.0952 1.0952 1.1082 1.1082 1.0999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 12 22 8 8 9 6 6 11 5 5 5 7 7 8 6 6 6 9 9 29 4 4 4 6 6 31 4 4 4 7 7 33 4 4 4 12 12 35 5 5 15 1 1 1 10 10 37 2 2 5 13 13 13 17 17 39 11 11 18 11 11 19 14 14 14 43 43 44 15 15 20 16 16 20 18 18 19 1 1 22 3 3 21 21 21 25 22 22 26 23 23 26 24 24 25 3 3 3 53 53 54 1 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 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 27 27 27 27 27 27 21 27 9 10 10 11 13 13 7 8 28 8 28 28 9 29 30 29 30 30 6 31 32 31 32 32 7 33 34 33 34 34 12 35 36 35 36 36 15 16 16 10 37 38 37 38 38 5 14 14 17 39 40 39 40 40 18 41 41 19 42 42 43 44 45 44 45 45 20 46 46 20 47 47 19 48 48 22 23 23 21 24 24 25 49 49 26 50 50 26 51 51 25 52 52 53 54 55 54 55 55 117.4367 117.0904 105.6001 117.2057 114.5857 116.958 120.1412 122.8033 114.6449 115.3999 104.7047 104.3997 108.8037 108.7242 102.2644 109.6009 112.2702 109.807 113.3692 109.3245 107.4788 109.9981 110.7358 108.5314 111.6954 108.3755 105.2167 110.6038 109.71 113.1407 110.366 107.7877 108.7026 113.0842 109.6929 109.7133 109.4295 106.1583 119.8364 120.4853 119.6444 106.835 110.5124 109.8514 110.302 110.6966 108.6421 120.5633 121.6645 117.7542 111.5702 110.3092 108.3807 111.0268 109.4443 105.9135 120.0851 119.3364 120.5751 120.1035 119.3327 120.5575 110.356 110.5081 111.1262 109.069 108.3545 107.3382 120.2362 119.7146 120.0474 120.2376 119.6852 120.0731 119.6863 120.1392 120.174 115.9495 124.7306 119.3198 115.5564 124.784 119.6596 120.552 119.9949 119.453 120.4549 120.119 119.4261 120.072 119.5096 120.4184 119.9417 119.5834 120.4749 111.4998 111.4832 104.9294 109.419 109.7081 109.7091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 21 12 12 27 27 22 22 22 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 11 11 11 13 13 13 6 6 13 13 6 6 11 11 5 5 5 8 8 8 28 28 28 5 5 5 7 7 7 28 28 28 6 6 6 29 29 29 30 30 30 4 4 4 35 35 35 36 36 36 5 5 16 16 5 5 15 15 2 2 2 5 5 5 13 13 13 39 39 39 40 40 40 11 11 41 41 11 11 42 42 15 15 46 46 16 16 47 47 1 1 23 23 1 1 22 22 3 3 21 21 21 21 49 49 22 22 50 50 23 23 51 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 12 12 12 21 21 22 22 27 27 27 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 6 6 6 6 6 6 11 11 11 11 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 10 37 38 22 23 21 24 53 54 55 6 31 32 6 31 32 7 33 34 7 33 34 12 35 36 12 35 36 7 8 28 7 8 28 15 16 15 16 2 14 2 14 9 29 30 9 29 30 9 29 30 4 31 32 4 31 32 4 31 32 4 33 34 4 33 34 4 33 34 1 37 38 1 37 38 1 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-53.3404 65.7134 62.4492 -176.8318 -57.778 -54.116 66.6029 -174.3433 0.2999 179.7975 -179.0219 0.4757 0.7851 -179.9534 -178.296 0.9656 -0.4583 179.783 -179.9542 0.2871 -0.0842 179.6744 -179.3429 0.4157 -0.0612 179.9481 179.9654 -0.0254 -179.9182 0.226 0.0528 -179.8031 179.9883 -0.0024 -0.0218 179.9874 -0.0329 -179.9693 179.8237 -0.1127 0.0422 -179.9853 -179.967 0.0056 -0.0149 -179.9872 179.9209 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 340.2469999999998 AuxInfo=1/0/N:17,27,14,20,18,19,26,25,15,16,24,23,7,9,10,12,8,11,6,22,21,13,4,5,2,3,1/E:(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.3,20.3,21.3,22.3,25.1/rA:55OO1ONNCCCCCC3CC3CC3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s4s6;s4s7;s4;s5;s1s10;s2s5;s13;s11;s11;s14;s15;s16;s18s19;s1;s3s21;s21;s22;s23;s24s25;s3;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s14;s14;s15;s16;s17;s17;s17;s18;s19;s20;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4273450 0.0681552 0.0630779 -9.99301 -9.95324 -9.94291 -9.94120 -9.94120 -9.93509 -9.92809 -9.91861 -9.91851 -9.91761 -9.91736 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-0.01369 0.00772 -0.06380 -0.00180 -0.00761 0.05941 -0.00016 0.00069 0.00008 0.00069 0.00118 -0.00023 -0.00183 -0.00005 0.00006 0.00030 0.00188 -0.00096 0.03517 -0.08579 -0.03122 0.07119 0.00256 0.20508 -0.12602 0.00128 -0.48228 -0.32043 0.08507 0.35523 0.06275 0.21088 0.40007 -0.03299 -0.04024 0.09604 0.07239 0.29398 -0.06808 0.41237 -0.52097 0.42644 0.58294 -0.08955 -0.01334 -0.01251 -0.13867 0.17175 -1.34835 -0.15054 0.15566 -0.19863 -0.01752 0.59295 0.22949 -0.07216 -0.03041 0.22807 0.25024 0.07851 -0.13165 -0.03673 0.08025 -0.13968 0.08991 -0.18445 0.11145 0.48670 0.16053 0.31945 0.00576 -0.00103 -0.18130 -0.28774 0.05965 0.08375 0.14056 0.00319 -0.18198 -0.30287 0.03477 0.05289 -0.06767 -0.81030 0.34930 -0.72392 -0.51596 0.20725 0.17091 -0.19390 0.20605 -0.34518 -0.13344 -0.02743 -0.02550 0.18643 -0.26362 0.11533 -0.33932 -0.03262 -0.04694 -0.07124 -0.55438 -0.15895 -0.03969 -0.77377 0.24233 -0.38070 -0.04362 -0.35095 0.26390 0.13943 0.41174 0.04423 0.06222 -0.08295 -0.46608 -0.03898 0.26840 -0.03863 0.18115 0.18435 -0.12334 0.40620 0.53092 -0.31765 -0.28965 0.03668 -0.05436 -0.48455 0.25246 -0.21593 -0.32418 -0.00807 -0.20820 -0.11301 0.06793 0.44200 0.33796 -0.07055 -0.16996 -0.06632 0.03489 -0.11339 -0.06021 0.05238 0.50146 0.00474 -0.04082 0.08822 -0.15596 -0.17302 0.00724 -0.48595 -1.29641 -0.00733 -0.61368 0.33121 0.19210 -0.04215 -0.30766 0.01510 -0.01372 0.02505 -0.12454 0.07684 0.19295 0.23733 -0.35207 0.20492 -0.27267 -0.09871 0.09087 -0.01308 0.09548 -0.00865 0.20022 -0.01982 -1.04642 0.24361 0.11591 -0.00156 -0.22208 1.48723 1.56008 -0.08155 0.48829 -0.01937 0.11135 -0.05110 0.04278 0.21981 1.07727 -0.57637 -0.06618 0.09415 0.65312 -0.07135 -0.42473 -0.13717 0.04896 -0.07496 -0.15579 0.22534 -0.43131 0.02526 0.19839 0.07013 0.04620 0.06029 0.03389 -0.23437 0.08257 -0.03049 0.00161 0.00033 0.00098 -0.02954 -0.10834 -0.00934 -0.02246 -0.06277 0.00055 0.01725 -0.00744 -0.00127 -0.00130 -0.00080 0.00640 0.03195 -0.01921 0.00076 -0.00087 -0.00062 0.05511 0.00085 0.00026 -0.00115 -0.00027 0.00598 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 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 55 H 1S 2S 1 4.7442 -0.4027 0.3005 4.7707 -131.8191 -161.3479 -145.1015 -3.4811 -8.2287 -3.3295 14.2704 -15.2584 0.9880 -3.4811 -8.2287 -3.3295 87.6935 -23.6024 103.2450 37.9152 -4.1096 68.6670 -77.2696 6.0847 33.4726 -19.3824 -16956.1134 -1119.0999 -2385.9772 -11.1985 160.3846 72.1390 -266.9192 414.6793 -233.0798 -3356.4239 -3280.8886 -622.4272 -129.5216 205.2783 45.1373 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.2469999999998 AuxInfo=1/0/N:17,27,14,20,18,19,26,25,15,16,24,23,7,9,10,12,8,11,6,22,21,13,4,5,2,3,1/E:(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.3,20.3,21.3,22.3,25.1/rA:55OO1ONNCCCCCC3CC3CC3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s4s6;s4s7;s4;s5;s1s10;s2s5;s13;s11;s11;s14;s15;s16;s18s19;s1;s3s21;s21;s22;s23;s24s25;s3;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s14;s14;s15;s16;s17;s17;s17;s18;s19;s20;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4611843 0.0623526 0.0570587 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= 305 305 305 305 305 MxSgAt= 55 MxSgA2= 55. 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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= 23871 NPrTT= 120946 LenC2= 18069 LenP2D= 54173. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 6.56D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 302 302 303 304 304 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1188.20783766359 -1188.22301073055 -0.015173066960 -1188.50250875764 -0.279498027090 -1187.33756994235 1.164938815288 -1188.56331198358 -1.225742041227 -1188.67964165732 -0.116329673743 -1188.68742402621 -0.007782368890 -1188.68840093495 -0.000976908741 -1188.68863188521 -0.000230950263 -1188.68865951170 -0.000027626489 -1188.68884656438 -0.000187052679 -1188.68885301164 -0.000006447259 -1188.68885049889 0.000002512752 -1188.68885496280 -0.000004463913 -1188.68885511936 -0.000000156561 -1188.68885512477 -0.000000005407 -1188.68885512504 -0.000000000269 -1188.68885512511 -0.000000000069 -1188.68885512509 0.000000000020 -1188.68885513 19 1.183763401018e+03 -7.541773548412e+03 2.783815292823e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341400 IEndB= 341400 NGot= 939524096 MDV= 939305939 LenX= 939305939 LenY= 939199222 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. 1.86651642e+00 -1.58439376e-01 1.18213805e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004854418 0.001788880 -0.000010898 -0.067641461 0.025993950 -0.002175280 0.006047985 0.000171085 0.003192034 0.004278135 0.014021066 0.015726449 0.012878455 -0.002190908 0.001029287 0.005366863 0.000806786 0.002980891 -0.000141145 0.012406665 -0.002003391 -0.006940518 -0.014997409 -0.008857255 -0.004473634 -0.010686450 -0.009843948 -0.001322246 -0.001786198 -0.005848087 -0.014532453 0.006770455 0.000529617 0.003075791 -0.001288784 0.016133922 0.061788179 -0.032315398 -0.010703977 0.009176984 0.000700234 0.006174957 -0.003739638 -0.001421964 0.000218458 -0.002245834 0.002574096 -0.001103980 -0.006038365 0.005278634 0.002977603 0.002878460 -0.011182791 0.004438414 0.009565336 0.006645502 -0.003935265 0.010353537 -0.003242067 0.001066880 -0.005657205 0.002438462 0.016250566 0.011221740 -0.001657274 -0.012902349 -0.003523826 -0.000690880 -0.008364364 -0.008694751 0.000411213 0.002394743 -0.000514768 -0.001245575 -0.012249534 -0.010448703 0.000849052 0.006508057 0.014487809 -0.000432815 -0.000292220 -0.003938482 0.006741929 0.008451593 0.000357367 -0.006347785 0.000347325 0.001966363 -0.001232170 -0.003922837 0.004514452 0.000810071 0.000942743 -0.001776089 0.002714982 -0.002646434 -0.001421339 -0.002200965 0.002222931 0.001861740 0.002899515 -0.000909118 -0.001554815 -0.003925675 -0.002857837 -0.002576544 -0.000216540 -0.008884429 0.004252730 -0.001221943 -0.003427349 -0.000000750 0.002683463 -0.006238481 -0.000284220 0.001208225 -0.002980813 -0.001390654 -0.001762215 0.000440407 -0.004080472 -0.001408475 0.001354183 -0.002453992 0.003443737 -0.001577568 0.004872182 0.001568755 0.004324294 -0.000613269 0.001910722 -0.001700677 -0.002334916 -0.002618575 0.001417664 0.001033057 -0.003482493 0.001666970 0.003158181 0.002154759 -0.001329554 0.004332318 -0.001408859 0.000424450 0.003415355 -0.000496248 -0.004796696 -0.002402985 0.000622610 0.005858902 -0.003297516 -0.000333183 -0.003994315 -0.005403933 0.000069533 -0.000362019 -0.006312018 0.006179245 0.003930593 -0.006672801 -0.004955130 0.005202668 -0.003308095 0.000885145 0.007712076 0.067641461 0.009606103 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1188.70959935171 -1188.70962462555 -0.000025273846 -1188.70962444675 0.000000178807 -1188.70962470049 -0.000000253741 -1188.70962473644 -0.000000035955 -1188.70962474279 -0.000000006345 -1188.70962474305 -0.000000000267 -1188.70962474308 -0.000000000021 -1188.70962474308 -0.000000000009 -1188.70962474 9 1.182746550838e+03 -7.454121218160e+03 2.740517250502e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341400 IEndB= 341400 NGot= 939524096 MDV= 939305939 LenX= 939305939 LenY= 939199222 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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PT12719.100S 2017-11-20T13:35:03.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 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|55 H 1S|2S 1.13231 0.85932 0.94683 0.89922 1.01103 1.30268 1.12982 0.20209 0.45479 0.29898 1.13239 0.85927 0.96384 0.85476 1.07172 1.12724 1.22936 0.20965 0.38496 0.41040 1.13231 0.85935 0.94713 0.89141 1.17215 1.30601 0.96632 0.36509 0.46901 0.12631 1.15953 0.83070 0.84329 0.75281 0.97438 1.07854 0.92099 0.18016 0.26721 0.07948 1.15919 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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 55 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 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|55 H 1S|2S 1.13233 0.85934 0.94531 0.90847 0.98198 1.24697 1.20065 0.19056 0.41035 0.36790 1.13249 0.85920 0.96688 0.88098 1.04489 1.07347 1.26692 0.20751 0.39783 0.44061 1.13234 0.85934 0.94790 0.90101 1.16618 1.17681 1.08283 0.36306 0.35161 0.26240 1.15935 0.83094 0.82881 0.71922 0.97804 1.10155 0.93856 0.16099 0.27114 0.07048 1.15919 0.83099 0.81290 0.76897 0.94234 1.13567 1.00173 0.06221 0.37227 0.16464 1.17445 0.81398 0.73631 0.58594 0.87211 0.87470 0.81685 0.04231 0.07708 0.08019 1.17430 0.81418 0.72552 0.63272 0.85899 0.89077 0.91246 0.09552 0.14517 0.22257 1.17436 0.81415 0.73333 0.65119 0.78326 0.89786 0.94148 0.07022 0.19253 0.20508 1.17437 0.81417 0.73446 0.63526 0.89481 0.87025 0.85710 0.15569 0.18645 0.12007 1.17432 0.81412 0.73445 0.64343 0.82741 0.93192 0.87530 0.02625 0.20870 0.12564 1.17439 0.81398 0.76070 0.37070 0.81565 0.94042 0.80974 -0.11135 -0.18051 0.21711 1.17445 0.81401 0.74833 0.62926 0.82677 0.90372 0.84381 0.05444 0.17325 0.14246 1.17457 0.81411 0.79009 0.28441 0.87670 0.74994 0.84420 0.03500 0.15508 0.09495 1.17425 0.81417 0.72446 0.64561 0.89697 0.92314 0.86133 0.15646 0.19547 0.07969 1.17439 0.81403 0.75296 0.54578 0.91935 0.92197 0.77145 0.07699 0.14746 0.23817 1.17439 0.81403 0.75461 0.53263 0.91545 0.92966 0.76802 0.07038 0.18552 0.22164 1.17424 0.81436 0.72390 0.69692 0.91956 0.92939 0.85766 0.18550 0.24306 0.14221 1.17442 0.81415 0.75636 0.52738 0.90732 0.93781 0.75722 0.00127 0.10019 0.23230 1.17442 0.81414 0.75662 0.52554 0.91266 0.93147 0.75892 0.04067 0.05962 0.23708 1.17442 0.81418 0.75567 0.53947 0.93280 0.90770 0.76154 0.14385 -0.02545 0.23749 1.17440 0.81399 0.77225 0.30167 0.76606 0.87613 0.90589 -0.03866 0.11677 0.05143 1.17441 0.81395 0.77026 0.33632 0.92016 0.81557 0.80871 0.00905 0.11735 0.05057 1.17432 0.81416 0.74725 0.52227 0.92537 0.84157 0.87086 0.02392 0.22368 0.18903 1.17432 0.81415 0.74722 0.51718 0.89871 0.85156 0.88589 0.06034 0.21679 0.17160 1.17438 0.81415 0.75006 0.53443 0.90554 0.83374 0.87289 0.01285 0.20046 0.15719 1.17438 0.81417 0.75045 0.53298 0.93347 0.82351 0.85554 0.13897 0.15081 0.07820 1.17435 0.81431 0.74803 0.68549 0.90128 0.89658 0.83743 0.17977 0.16336 0.13814 0.52044 0.23966 0.51044 0.23384 0.51375 0.26640 0.51736 0.26259 0.51371 0.24796 0.51636 0.25502 0.51663 0.26909 0.51152 0.26681 0.51383 0.25535 0.51351 0.27070 0.51500 0.28038 0.51099 0.24541 0.50953 0.26420 0.51350 0.23612 0.51388 0.23454 0.51105 0.27999 0.50726 0.24497 0.51019 0.27319 0.51521 0.25318 0.51524 0.25309 0.51518 0.25112 0.51685 0.22934 0.51623 0.24542 0.51643 0.26302 0.51640 0.26327 0.51175 0.27155 0.51172 0.27117 0.51316 0.24145 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 O O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.243865 -0.270767 -0.243486 -0.059093 -0.250884 -0.073922 -0.472190 -0.463464 -0.442620 -0.361539 0.389159 -0.310493 0.180960 -0.471560 -0.362548 -0.366333 -0.686819 -0.208427 -0.211151 -0.241661 0.260079 0.183671 -0.332432 -0.337753 -0.255689 -0.252487 -0.538734 0.239898 0.255720 0.219856 0.220049 0.238334 0.228619 0.214277 0.221665 0.230823 0.215794 0.204623 0.243599 0.226271 0.250383 0.251581 0.208965 0.247773 0.216624 0.231608 0.231666 0.233704 0.253804 0.238343 0.220548 0.220327 0.216695 0.217111 0.245385 0.00000 1.78196727e+00 -5.65294920e-03 -4.02740167e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.5293 -0.0144 -1.0237 4.6436 -124.1803 -153.5088 -153.6705 -5.5287 -10.6280 4.6289 19.6062 -9.7223 -9.8839 -5.5287 -10.6280 4.6289 52.2872 -17.2069 102.1042 17.4153 29.8878 52.8782 -53.5681 8.5541 32.0796 -41.0634 -18368.8404 -1102.9224 -2314.6763 -169.3141 -21.3818 31.7389 -407.6800 691.5501 -383.3071 -3442.5086 -3743.7386 -549.6801 159.9781 176.0222 -15.6919 0 -1188.7096247 3.413E-9 1.415E-5 14.5767353,-7.2282665,-7.3484688,-4.1104821,-7.9016622,3.4415046 C01 [X(C22H28N2O3)] 1.7819673 -0.0056529 -0.4027402 @ -0.000000709 -0.000014608 0.000011891 0.000020977 0.000014238 0.000000561 0.000008246 -0.000000840 -0.000005829 -0.000036426 -0.000073133 -0.000025327 0.000013077 -0.000024741 -0.000006961 -0.000009278 0.000014411 0.000019456 -0.000007043 -0.000003118 -0.000012314 0.000060868 -0.000014991 0.000027126 0.000038104 0.000066930 -0.000047426 -0.000036123 0.000033131 0.000048759 -0.000009870 0.000015613 0.000000379 0.000023819 0.000000300 -0.000005907 -0.000021780 -0.000006303 0.000013212 0.000001950 0.000009886 0.000019332 -0.000002826 0.000005537 -0.000002453 0.000016742 -0.000001361 -0.000010357 -0.000001248 -0.000003438 -0.000008901 0.000005397 0.000007506 0.000001922 -0.000005213 0.000004265 0.000001199 -0.000007266 -0.000000920 0.000005823 -0.000008609 0.000003925 -0.000006463 -0.000008093 -0.000007617 -0.000006301 -0.000009266 -0.000007588 0.000003575 0.000002725 -0.000006321 -0.000008567 0.000002318 -0.000004001 -0.000000274 0.000001857 -0.000003246 -0.000001786 -0.000006646 0.000008970 0.000011200 -0.000003440 -0.000009102 -0.000004573 -0.000007300 -0.000007833 -0.000001846 -0.000000947 -0.000001903 -0.000002332 -0.000005671 0.000005965 -0.000004956 -0.000003783 0.000003430 -0.000007337 -0.000001766 -0.000004559 0.000001479 0.000002191 -0.000009236 0.000016759 0.000006037 -0.000007537 -0.000005788 0.000000488 0.000000545 0.000001086 0.000006324 0.000001603 0.000001660 -0.000002927 -0.000001040 -0.000002403 -0.000003694 0.000002471 -0.000004205 -0.000005124 0.000002220 0.000002655 -0.000000134 0.000005023 0.000003371 -0.000000869 0.000001467 -0.000002838 -0.000004721 0.000005439 0.000001790 -0.000000417 0.000004546 -0.000000904 0.000001205 0.000006751 0.000000099 0.000000136 0.000005300 0.000002390 -0.000001209 0.000001023 0.000000897 -0.000000182 0.000004441 0.000001609 -0.000002471 -0.000001946 0.000001018 -0.000002130 -0.000005635 -0.000003665 0.000006623 -0.000004056 -0.000000235 0.000002562 -0.000001979 0.000003915 -0.000001644 -0.000004176 -0.000001357 -0.000001133 -0.000001377 -0.000006366 -0.000001692 -0.000002328 -0.000005492 340.2469999999998 AuxInfo=1/0/N:17,27,14,20,18,19,26,25,15,16,24,23,7,9,10,12,8,11,6,22,21,13,4,5,2,3,1/E:(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.3,20.3,21.3,22.3,25.1/rA:55OO1ONNCCCCCC3CC3CC3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s4s6;s4s7;s4;s5;s1s10;s2s5;s13;s11;s11;s14;s15;s16;s18s19;s1;s3s21;s21;s22;s23;s24s25;s3;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s14;s14;s15;s16;s17;s17;s17;s18;s19;s20;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000210875 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C22H28N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 340.2469999999998 0 1 AuxInfo=1/0/N:17,27,14,20,18,19,26,25,15,16,24,23,7,9,10,12,8,11,6,22,21,13,4,5,2,3,1/E:(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.3,20.3,21.3,22.3,25.1/rA:55OO1ONNCCCCCC3CC3CC3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s4s6;s4s7;s4;s5;s1s10;s2s5;s13;s11;s11;s14;s15;s16;s18s19;s1;s3s21;s21;s22;s23;s24s25;s3;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s14;s14;s15;s16;s17;s17;s17;s18;s19;s20;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6098.inp" -scrdir="/scratch/" chk=000210875-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 000210875 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000356 0.000072 0.076375 0.023391 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.520796e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2342.1478211987 326 760 326 99 99 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 55 55 55 1.00e+00 60 F C22H28N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.2469999999998 AuxInfo=1/0/N:17,27,14,20,18,19,26,25,15,16,24,23,7,9,10,12,8,11,6,22,21,13,4,5,2,3,1/E:(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.3,20.3,21.3,22.3,25.1/rA:55OO1ONNCCCCCC3CC3CC3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s4s6;s4s7;s4;s5;s1s10;s2s5;s13;s11;s11;s14;s15;s16;s18s19;s1;s3s21;s21;s22;s23;s24s25;s3;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s14;s14;s15;s16;s17;s17;s17;s18;s19;s20;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4611843 0.0623526 0.0570587 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= 23871 NPrTT= 120946 LenC2= 18069 LenP2D= 54173. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 6.56D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 301 302 302 303 303 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1188.23909273898 -1188.16912054999 0.069972188991 -1188.49928705769 -0.330166507704 -1188.50677409695 -0.007487039253 -1188.66660862640 -0.159834529451 -1188.70659962307 -0.039990996674 -1188.70875798762 -0.002158364553 -1188.70967452703 -0.000916539409 -1188.70971792515 -0.000043398122 -1188.70953731529 0.000180609861 -1188.70954349279 -0.000006177494 -1188.70954166902 0.000001823770 -1188.70954620035 -0.000004531337 -1188.70954649685 -0.000000296499 -1188.70954651124 -0.000000014393 -1188.70954651159 -0.000000000346 -1188.70954651169 -0.000000000103 -1188.70954651172 -0.000000000022 -1188.70954651 18 1.182747077606e+03 -7.454122416754e+03 2.740517971438e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 341944 IEndB= 341944 NGot= 939524096 MDV= 939305395 LenX= 939305395 LenY= 939198678 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= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 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= 939523216 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= 620000000 NMat= 168 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= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 2.25D-14 1.00D-09 XBig12= 5.65D+02 8.57D+00. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 2.25D-14 1.00D-09 XBig12= 2.27D+02 2.71D+00. 165 vectors produced by pass 2 Test12= 2.25D-14 1.00D-09 XBig12= 8.24D-01 7.32D-02. 165 vectors produced by pass 3 Test12= 2.25D-14 1.00D-09 XBig12= 4.65D-04 1.45D-03. 97 vectors produced by pass 4 Test12= 2.25D-14 1.00D-09 XBig12= 5.05D-08 2.22D-05. 8 vectors produced by pass 5 Test12= 2.25D-14 1.00D-09 XBig12= 5.26D-12 1.95D-07. 3 vectors produced by pass 6 Test12= 2.25D-14 1.00D-09 XBig12= 2.80D-15 3.94D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 768 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 264.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 364.740 9.000 247.737 -0.876 17.571 179.619 583.909 18.368 440.725 -2.336 59.768 331.888 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9064.900S 2017-11-20T14:13:09.000+01:00 -18.77758 -18.77133 -18.72777 -14.03638 -13.97819 -9.99458 -9.96021 -9.94977 -9.94859 -9.94157 -9.93901 -9.93134 -9.92393 -9.92367 -9.92301 -9.92253 -9.92211 -9.91405 -9.91274 -9.90329 -9.90160 -9.89353 -9.89136 -9.88990 -9.88949 -9.88928 -9.87856 -0.96083 -0.94400 -0.94312 -0.86411 -0.83487 -0.78418 -0.75857 -0.71462 -0.69704 -0.69204 -0.68543 -0.67398 -0.66468 -0.65027 -0.64163 -0.61674 -0.59195 -0.57149 -0.56460 -0.56035 -0.53568 -0.52876 -0.52030 -0.50213 -0.50164 -0.47476 -0.46354 -0.45341 -0.44722 -0.43088 -0.42863 -0.42428 -0.41981 -0.41069 -0.40764 -0.40374 -0.40071 -0.39713 -0.39053 -0.38827 -0.38544 -0.37463 -0.36403 -0.35627 -0.35413 -0.34947 -0.34120 -0.33910 -0.33378 -0.32801 -0.32770 -0.32186 -0.31891 -0.31707 -0.31142 -0.30749 -0.30384 -0.30112 -0.29780 -0.28826 -0.28456 -0.27023 -0.26278 -0.25729 -0.25506 -0.24834 -0.24354 -0.20715 -0.19787 -0.19661 -0.16418 -0.15238 -0.05969 -0.05531 -0.02059 -0.01614 -0.01008 0.04301 0.05919 0.06870 0.07908 0.08584 0.08731 0.09652 0.10132 0.10254 0.10642 0.10856 0.11201 0.11789 0.11939 0.12269 0.12531 0.12807 0.13270 0.13636 0.14117 0.14375 0.15033 0.15574 0.15841 0.16126 0.16153 0.17089 0.17516 0.17763 0.17932 0.17962 0.18092 0.18696 0.19077 0.19532 0.19846 0.20026 0.20478 0.20615 0.20770 0.21173 0.21735 0.22294 0.23186 0.23399 0.24264 0.24537 0.24837 0.25989 0.26022 0.26425 0.26586 0.26939 0.27233 0.27741 0.27975 0.28283 0.28782 0.29141 0.29772 0.30088 0.30564 0.31011 0.31286 0.31835 0.32351 0.32613 0.33618 0.33984 0.34244 0.34713 0.35280 0.36078 0.36404 0.36824 0.37084 0.37595 0.37979 0.38482 0.38942 0.39567 0.39934 0.40215 0.40456 0.40829 0.41064 0.41682 0.41907 0.42214 0.42527 0.42903 0.43246 0.43518 0.43791 0.44341 0.44631 0.45069 0.45902 0.46934 0.47268 0.47803 0.48157 0.49255 0.50255 0.50949 0.51313 0.53191 0.53835 0.54469 0.55806 0.56697 0.58831 0.59809 0.60161 0.60828 0.61095 0.61686 0.62518 0.62668 0.63774 0.64056 0.65487 0.67266 0.67653 0.69504 0.71023 0.73216 0.73951 0.76209 0.77095 0.78061 0.79441 0.82769 0.83937 0.84891 0.85371 0.86960 0.88582 0.89396 0.89608 0.90120 0.91054 0.91178 0.92346 0.92943 0.93591 0.94140 0.95392 0.97832 0.98174 0.99039 1.00122 1.00534 1.01665 1.02359 1.03073 1.05427 1.05715 1.05966 1.06990 1.07627 1.08937 1.09165 1.09836 1.10869 1.11322 1.11472 1.12129 1.13856 1.15502 1.16078 1.16467 1.17757 1.19032 1.19548 1.20601 1.21394 1.23267 1.24685 1.26324 1.29384 1.30234 1.31143 1.33092 1.39119 1.42316 1.44802 1.47881 1.48842 1.51323 1.58070 1.64587 1.75795 1.79313 1.82929 22.28302 22.30003 22.44277 22.49093 22.52391 22.52588 22.54262 22.54753 22.55546 22.59145 22.59677 22.60687 22.62381 22.62848 22.65784 22.66620 22.67042 22.68746 22.68983 22.69434 22.75844 22.79072 31.55345 31.56325 41.57106 41.58676 41.59100 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 O O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.243835 -0.270736 -0.243507 -0.058959 -0.251111 -0.073808 -0.472118 -0.463616 -0.442507 -0.361752 0.389360 -0.310562 0.181150 -0.471578 -0.362606 -0.366286 -0.686791 -0.208390 -0.211206 -0.241675 0.260111 0.183757 -0.332370 -0.337789 -0.255663 -0.252552 -0.538771 0.239846 0.255641 0.219793 0.220059 0.238347 0.228599 0.214230 0.221721 0.230855 0.215797 0.204644 0.243572 0.226253 0.250306 0.251569 0.208964 0.247776 0.216621 0.231593 0.231691 0.233713 0.253748 0.238395 0.220527 0.220338 0.216708 0.217115 0.245388 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 O O N N C C C C C C C C C C C C C C C C C C C C C C -0.243835 -0.270736 -0.243507 -0.058959 -0.251111 0.166038 0.003316 -0.005210 0.000322 0.090824 0.389360 0.109880 0.181150 -0.001753 -0.112300 -0.114717 -0.013431 0.023203 0.020485 -0.007962 0.260111 0.183757 -0.078622 -0.099393 -0.035135 -0.032214 0.140440 0.00000 -1.80908561e+00 -2.07920553e-01 1.46154579e-01 3.64740087e+02 9.00018661e+00 2.47736609e+02 -8.75570464e-01 1.75709678e+01 1.79619334e+02 -13.2083 -5.7073 -3.2591 -0.0010 -0.0005 0.0006 11.0043 11.5825 18.6203 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.9001 11.2025 18.3539 25.6160 32.2734 42.9498 55.2950 71.5505 73.9423 83.2365 93.6152 106.2624 135.6772 145.3814 155.1161 167.1357 180.8824 192.8687 230.3966 243.0311 259.6353 260.0275 285.9527 289.8943 298.6921 304.6506 360.1324 387.6528 391.6665 409.3660 431.9768 456.3928 460.5019 474.9122 494.4025 517.9584 560.1710 560.7378 571.9294 582.2325 611.2837 619.6857 642.8952 664.9212 702.5623 719.6095 727.2081 738.0818 740.0172 766.7284 792.8211 800.5498 801.8147 827.3058 832.4246 845.8898 848.4961 866.4382 898.1397 911.5980 922.3019 929.5351 952.5211 955.3795 967.1651 975.0356 985.3735 988.9268 995.2743 1004.1009 1018.1137 1029.2493 1040.1887 1047.2894 1048.4303 1070.5249 1075.4235 1077.8813 1088.0722 1095.0250 1106.1954 1110.7287 1114.1908 1133.6412 1150.5443 1171.5249 1172.0654 1178.9055 1179.8220 1183.8452 1199.5171 1228.1124 1241.9676 1245.3960 1257.3035 1261.5755 1272.8501 1277.8612 1284.0696 1287.0476 1303.2285 1309.1915 1311.1028 1318.6912 1332.6686 1340.2872 1373.3565 1380.3686 1388.5620 1398.8705 1404.9540 1425.4933 1437.4296 1440.7491 1445.2651 1452.4242 1454.6535 1465.9896 1466.3230 1467.1236 1470.9098 1476.2705 1479.7791 1481.1164 1483.7482 1497.1449 1576.1239 1590.0246 1593.3147 1599.6068 1608.2899 2951.5753 2953.3208 2960.9042 2963.7782 2968.5115 2982.7997 2995.2029 3020.1182 3022.5223 3031.9464 3036.9070 3043.3245 3065.5174 3079.2717 3087.8233 3088.4993 3096.8619 3107.1629 3122.0193 3128.3506 3130.7153 3133.4507 3145.6590 3147.0595 3153.7755 3161.8373 3168.8692 3172.3828 4.5442 4.1893 5.0618 3.4854 3.8306 2.8223 4.6834 4.2526 4.0119 2.7434 3.0499 3.6220 5.0115 2.7554 3.2225 3.5761 2.0242 1.4100 3.4120 1.3493 3.7454 3.6243 3.8174 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