Gaussian 09 GINC-KIMIK2021 CBGUSER 000245080 EM64L-G09RevD.01 22-Jan-2018 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 321.67579999999975 0 1 AuxInfo=1/0/N:23,10,11,7,8,20,18,21,12,13,14,15,22,24,9,6,17,16,19,1,5,4,3,2/E:(2,3)(4,5)(9,10)(11,12)/CRV:1.3,6.3,7.3,8.3,13.3,14.3,17.3,18.3,19.3,21.2/rA:48ClONNN2CCCCCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s6;s4;s7s9;s8s9;s3;s3;s2s12;s2s13;s4;s16;s16;s5s17;s17;s5s18;s19;s20;s1s22s23;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s4;s14;s14;s15;s15;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19601.inp" -scrdir="/scratch/" chk=000245080.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 000245080 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 35 16 14 14 14 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 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 22 22 23 23 24 14 15 6 12 13 9 16 39 19 21 7 8 25 10 26 27 11 28 29 10 11 30 31 32 33 34 14 35 36 15 37 38 40 41 42 43 17 18 19 20 21 44 22 23 45 46 24 47 24 48 1.7272 1.4418 1.4419 1.5112 1.5036 1.5028 1.4896 1.393 1.0212 1.3889 1.337 1.5472 1.546 1.1203 1.5306 1.1078 1.1084 1.5302 1.108 1.108 1.5421 1.5437 1.125 1.1083 1.1091 1.1087 1.1075 1.537 1.1115 1.1115 1.5373 1.1115 1.1114 1.1044 1.1038 1.1038 1.1044 1.4524 1.3966 1.4269 1.4265 1.4157 1.084 1.4347 1.3736 1.0916 1.0987 1.3689 1.0927 1.4222 1.089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 6 6 12 9 9 16 19 3 3 3 7 7 8 6 6 6 10 10 26 6 6 6 11 11 28 4 4 4 10 10 11 7 7 7 9 9 31 8 8 8 9 9 33 3 3 3 14 14 35 3 3 3 15 15 37 2 2 2 12 12 40 2 2 2 13 13 42 4 4 17 16 16 19 16 16 21 5 5 17 17 17 23 5 5 18 19 19 24 20 20 24 1 1 22 2 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 15 12 13 13 16 39 39 21 7 8 25 8 25 25 10 26 27 26 27 27 11 28 29 28 29 29 10 11 30 11 30 30 9 31 32 31 32 32 9 33 34 33 34 34 14 35 36 35 36 36 15 37 38 37 38 38 12 40 41 40 41 41 13 42 43 42 43 43 17 18 18 19 20 20 21 44 44 17 22 22 23 45 45 18 46 46 24 47 47 24 48 48 22 23 23 112.0138 111.3701 111.9574 108.2344 122.1803 114.5145 117.7324 117.8536 108.6949 109.637 111.479 109.0256 109.0419 108.9258 111.5216 109.4013 110.3785 110.7718 109.3331 105.2533 111.2486 110.5455 109.6299 109.3017 110.5462 105.4124 108.8123 111.8134 107.7223 110.9751 108.6075 108.8063 113.198 109.823 109.6864 108.4053 109.822 105.6213 112.7123 109.5968 109.9356 109.8306 108.8709 105.6499 108.6631 112.7281 109.019 109.7285 109.4229 107.2329 108.6656 109.0635 112.7508 109.2647 109.7713 107.2717 110.4929 108.9887 102.4698 111.7537 112.2563 110.4645 110.5906 102.4525 108.9706 112.23 111.7278 110.4568 119.0936 122.2923 118.5234 117.4398 123.8313 118.7287 119.431 121.5161 119.0458 122.7839 117.4546 119.7612 121.2588 119.1719 119.5692 123.9594 116.3374 119.7029 118.7142 118.5402 122.7456 118.8862 121.6084 119.5054 119.7025 117.6467 122.6507 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 15 15 15 14 14 14 12 12 12 13 13 13 6 6 6 13 13 13 6 6 6 12 12 12 16 16 16 39 39 39 9 9 39 39 21 21 19 19 3 3 3 8 8 8 25 25 25 3 3 3 7 7 7 25 25 25 6 6 6 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 4 4 4 11 11 11 30 30 30 4 4 4 10 10 10 30 30 30 3 3 3 35 35 35 36 36 36 3 3 3 37 37 37 38 38 38 4 4 18 18 4 4 17 17 16 16 20 20 16 16 19 19 16 16 44 44 5 5 17 17 17 17 45 45 19 19 47 47 20 20 48 48 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 14 14 14 15 15 15 6 6 6 6 6 6 12 12 12 12 12 12 13 13 13 13 13 13 9 9 9 9 9 9 16 16 16 16 19 19 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 12 40 41 13 42 43 7 8 25 7 8 25 14 35 36 14 35 36 15 37 38 15 37 38 10 11 30 10 11 30 17 18 17 18 17 22 18 46 10 26 27 10 26 27 10 26 27 11 28 29 11 28 29 11 28 29 9 31 32 9 31 32 9 31 32 9 33 34 9 33 34 9 33 34 7 31 32 7 31 32 7 31 32 8 33 34 8 33 34 8 33 34 2 40 41 2 40 41 2 40 41 2 42 43 2 42 43 2 42 43 19 20 19 20 21 44 21 44 5 22 5 22 23 45 23 45 5 46 5 46 24 47 24 47 24 48 24 48 1 23 1 23 1 22 1 22 58.1814 -64.9823 177.9672 -58.1118 -177.903 65.0715 61.9961 -178.9168 -58.2214 -176.6689 -57.5819 63.1135 -176.0127 62.1319 -56.8239 60.5062 -61.3493 179.6949 176.4915 57.4664 -61.582 -60.3824 -179.4076 61.5441 -160.7755 76.2902 -43.2107 46.1955 -76.7389 163.7603 -167.5387 15.9773 -15.3271 168.1889 0.0242 179.8585 -0.1668 -179.988 176.7167 53.8246 -61.5398 57.2471 -65.6451 178.9906 -61.5665 175.5414 60.1771 -176.9809 61.3859 -54.3999 -58.0977 -179.731 64.4832 60.7883 -60.845 -176.6308 -54.6561 66.6515 -177.6917 67.4493 -171.2431 -55.5863 -177.0027 -55.6952 59.9616 56.2382 178.8801 -65.4157 178.5931 -58.765 56.9392 -65.813 56.8289 172.5331 -72.9372 164.9599 50.0235 50.4994 -71.6035 173.4601 170.0611 47.9582 -66.9782 70.4687 -52.0421 -167.2762 -51.2284 -173.7391 71.0268 -170.6711 66.8181 -48.416 -59.1042 62.4385 -172.8087 64.5622 -173.895 -49.1422 -178.0396 -56.4968 68.256 58.9236 172.651 -62.6466 177.8224 -68.4503 56.2522 -64.8004 48.927 173.6295 -175.6444 4.1951 0.973 -179.1876 175.3821 -3.6392 -1.1212 179.8576 -0.432 179.7374 179.7201 -0.1105 -179.7908 0.1164 0.0468 179.9539 0.7412 -179.4434 179.7868 -0.3978 -179.7797 0.2771 0.0598 -179.8834 0.066 -179.9961 -179.8407 0.0971 -179.9981 0.0571 -0.0575 179.9977 179.9329 -0.1212 -0.0063 179.9396 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 288 288 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 48 48 48 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= 19306 NPrTT= 96716 LenC2= 15896 LenP2D= 49115. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 4.59D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00199 0.00409 0.00443 0.00512 0.00527 0.00575 0.00622 0.00721 0.01060 0.01228 0.01633 0.01679 0.01750 0.01779 0.01846 0.01913 0.01963 0.01973 0.02002 0.02023 0.02077 0.02085 0.02111 0.02126 0.02180 0.02259 0.02292 0.03092 0.03586 0.03826 0.03926 0.04350 0.04494 0.04709 0.04721 0.04879 0.04952 0.04999 0.05059 0.05399 0.05437 0.05557 0.05717 0.05918 0.06100 0.06195 0.06309 0.07480 0.08167 0.08249 0.08311 0.08354 0.08411 0.08742 0.08820 0.08983 0.09190 0.09605 0.10866 0.11641 0.12035 0.12352 0.13328 0.13533 0.14914 0.15384 0.15658 0.15996 0.16001 0.16014 0.16027 0.16095 0.16398 0.16664 0.17869 0.20616 0.21542 0.22109 0.22466 0.22775 0.23068 0.24249 0.24760 0.24922 0.25000 0.25025 0.25371 0.26815 0.27358 0.27464 0.27963 0.28184 0.28875 0.28975 0.29237 0.29621 0.31220 0.31310 0.31648 0.32014 0.32435 0.32480 0.32514 0.32665 0.32678 0.32765 0.32778 0.32788 0.32819 0.32873 0.32880 0.33200 0.33238 0.33265 0.33398 0.33486 0.33831 0.34514 0.34628 0.34962 0.35518 0.35934 0.36380 0.37435 0.37821 0.38389 0.38755 0.38960 0.40737 0.41831 0.43236 0.44390 0.44780 0.46925 0.47216 0.48637 0.51490 0.56087 RFO step: Lambda=-1.27834323D-07. 1 2 3 0.00189774 0.00000191 0.00000000 0.00000104 0.00000024 0.00000024 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 3.44932 2.77734 2.77794 2.83612 2.81959 2.81790 2.79039 2.61237 1.92498 2.62908 2.55165 2.93498 2.92890 2.12613 2.92496 2.09733 2.08765 2.92239 2.08750 2.09484 2.92069 2.93486 2.09467 2.09265 2.09168 2.08944 2.09628 2.90401 2.11665 2.08563 2.90580 2.08433 2.11616 2.10117 2.08379 2.08369 2.10123 2.75631 2.67437 2.73881 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0.00171 -0.00005 0.00013 0.00015 -0.00016 -0.00003 -0.00008 -0.00003 0.00001 -0.00004 0.00001 0.00010 0.00005 0.00009 -0.00003 0.00006 0.00002 -0.00012 -0.00003 -0.00007 -0.00025 -0.00015 -0.00020 0.00008 0.00001 0.00003 0.00013 0.00006 0.00008 0.00014 0.00007 0.00009 0.00010 0.00025 0.00023 -0.00001 0.00015 0.00012 -0.00002 0.00013 0.00011 -0.00014 -0.00008 -0.00011 -0.00011 -0.00005 -0.00008 -0.00015 -0.00009 -0.00012 -0.00003 -0.00002 -0.00006 0.00004 0.00005 0.00001 0.00006 0.00007 0.00003 0.00012 -0.00007 -0.00005 0.00011 -0.00007 -0.00006 -0.00005 -0.00023 -0.00022 -0.00003 0.00021 0.00021 0.00008 0.00032 0.00031 -0.00013 0.00011 0.00010 0.00073 0.00089 0.00010 0.00026 -0.00067 -0.00023 -0.00002 0.00042 -0.00007 -0.00025 -0.00022 -0.00040 0.00008 0.00034 0.00023 0.00050 -0.00012 0.00020 -0.00055 -0.00023 0.00010 -0.00001 0.00027 0.00016 0.00007 0.00013 -0.00019 -0.00012 -0.00002 0.00003 0.00010 0.00015 -0.00016 -0.00021 -0.00023 -0.00027 3.44963 2.77746 2.77799 2.83582 2.81936 2.81773 2.79039 2.61238 1.92502 2.62913 2.55168 2.93497 2.92892 2.12620 2.92500 2.09734 2.08768 2.92238 2.08749 2.09484 2.92075 2.93485 2.09472 2.09263 2.09166 2.08942 2.09625 2.90397 2.11665 2.08565 2.90576 2.08430 2.11617 2.10114 2.08382 2.08373 2.10120 2.75629 2.67435 2.73882 2.70312 2.68480 2.06424 2.70869 2.64313 2.07255 2.07355 2.62641 2.06495 2.68844 2.06612 1.89845 1.95637 1.99525 1.89739 2.18527 2.03122 2.06639 2.02389 1.91721 1.95573 1.92036 1.90869 1.88474 1.87536 1.96465 1.87463 1.93605 1.95035 1.88429 1.85107 1.96134 1.93099 1.89909 1.88297 1.91775 1.86954 1.91223 1.96099 1.88174 1.90809 1.89437 1.90519 1.96818 1.90240 1.92351 1.88276 1.91922 1.86433 1.96308 1.90832 1.91591 1.91994 1.88734 1.86670 1.93548 1.93725 1.91737 1.90282 1.88708 1.88235 1.92759 1.91561 1.94742 1.87935 1.90456 1.88760 1.94453 1.91513 1.84388 1.91113 1.93513 1.91303 1.95148 1.84354 1.91394 1.93353 1.90759 1.91282 2.10047 2.13863 2.04403 2.05791 2.15646 2.06882 2.09248 2.11955 2.07114 2.16087 2.03982 2.08250 2.12295 2.11547 2.04476 2.18712 2.01954 2.07652 2.08834 2.05425 2.14059 2.07083 2.11377 2.09859 2.08875 2.06150 2.13293 1.00675 -1.11272 3.10961 -1.01161 -3.11620 1.10717 1.17201 -2.98589 -0.90063 -2.94190 -0.81662 1.26865 -3.06576 1.09951 -0.98074 0.99468 -1.12324 3.07970 3.09221 1.02276 -1.06935 -0.99058 -3.06002 1.13105 -2.78654 1.37208 -0.72800 0.38215 -1.74242 2.44069 -3.13399 0.01944 -0.01999 3.13344 -0.00321 3.13936 -0.00035 -3.14032 3.09304 0.93894 -1.07664 0.93991 -1.21418 3.05342 -1.09571 3.03338 1.01779 -3.07892 1.09833 -0.95106 -0.94876 -3.05470 1.17910 1.09280 -1.01314 -3.06253 -0.96771 1.12271 -3.11974 1.14359 -3.04917 -1.00844 -3.11054 -1.02011 1.02062 0.98340 3.12173 -1.11876 3.11678 -1.02807 1.01462 -1.13382 1.00451 3.04720 -1.21437 2.96710 0.94004 0.94165 -1.16007 3.09607 3.01817 0.91645 -1.11060 1.17742 -0.95434 -2.98721 -0.94951 -3.08127 1.16905 -3.01930 1.13212 -0.90074 -1.02468 1.09711 -3.07303 1.11336 -3.04803 -0.93498 -3.12776 -1.00597 1.10708 1.02589 3.07719 -1.09656 3.11732 -1.11456 0.99488 -1.12090 0.93040 3.03984 -3.12106 0.02115 0.00932 -3.13165 3.11739 -0.01995 -0.01273 3.13312 -0.00141 3.13919 3.13959 -0.00299 -3.14034 0.00438 0.00188 -3.13659 0.00867 -3.13459 -3.13706 0.00287 -3.14052 0.00104 0.00200 -3.13963 0.00026 -3.14006 3.13885 -0.00147 3.14088 0.00019 -0.00067 -3.14136 3.14113 -0.00135 -0.00171 3.13899 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000014 0.008708 0.001898 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.225857e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 22 22 23 23 24 14 15 6 12 13 9 16 39 19 21 7 8 25 10 26 27 11 28 29 10 11 30 31 32 33 34 14 35 36 15 37 38 40 41 42 43 17 18 19 20 21 44 22 23 45 46 24 47 24 48 1.8253 1.4697 1.47 1.5008 1.4921 1.4912 1.4766 1.3824 1.0187 1.3913 1.3503 1.5531 1.5499 1.1251 1.5478 1.1099 1.1047 1.5465 1.1047 1.1085 1.5456 1.5531 1.1085 1.1074 1.1069 1.1057 1.1093 1.5367 1.1201 1.1037 1.5377 1.103 1.1198 1.1119 1.1027 1.1026 1.1119 1.4586 1.4152 1.4493 1.4305 1.4208 1.0924 1.4334 1.3986 1.0967 1.0973 1.3898 1.0927 1.4227 1.0934 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 14 6 6 12 9 9 16 19 3 3 3 7 7 8 6 6 6 10 10 26 6 6 6 11 11 28 4 4 4 10 10 11 7 7 7 9 9 31 8 8 8 9 9 33 3 3 3 14 14 35 3 3 3 15 15 37 2 2 2 12 12 40 2 2 2 13 13 42 4 4 17 16 16 19 16 16 21 5 5 17 17 17 23 5 5 18 19 19 24 20 20 24 1 1 22 2 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 15 12 13 13 16 39 39 21 7 8 25 8 25 25 10 26 27 26 27 27 11 28 29 28 29 29 10 11 30 11 30 30 9 31 32 31 32 32 9 33 34 33 34 34 14 35 36 35 36 36 15 37 38 37 38 38 12 40 41 40 41 41 13 42 43 42 43 43 17 18 18 19 20 20 21 44 44 17 22 22 23 45 45 18 46 46 24 47 47 24 48 48 22 23 23 108.7678 112.0879 114.3073 108.7104 125.2053 116.3813 118.3967 115.9617 109.8518 112.0543 110.0184 109.3609 107.9928 107.4518 112.5677 107.4065 110.9307 111.7443 107.9595 106.0602 112.3776 110.6409 108.8034 107.8879 109.8795 107.1163 109.568 112.3514 107.8132 109.3267 108.539 109.1608 112.7643 109.0021 110.2101 107.8782 109.9623 106.8154 112.4761 109.3448 109.7715 109.9943 108.1436 106.9534 110.8918 110.9964 109.8503 109.0266 108.1233 107.8566 110.4412 109.7485 111.5714 107.6863 109.1301 108.1555 111.4166 109.7343 105.6367 109.5021 110.875 109.6068 111.8155 105.6145 109.6672 110.782 109.301 109.595 120.3484 122.5337 117.115 117.9097 123.5579 118.5325 119.8879 121.4436 118.6681 123.8085 116.8721 119.3194 121.635 121.2043 117.1605 125.3136 115.7135 118.9728 119.6579 117.6975 122.6446 118.656 121.1132 120.2307 119.6849 118.1161 122.199 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 15 15 15 14 14 14 12 12 12 13 13 13 6 6 6 13 13 13 6 6 6 12 12 12 16 16 16 39 39 39 9 9 39 39 21 21 19 19 3 3 3 8 8 8 25 25 25 3 3 3 7 7 7 25 25 25 6 6 6 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 4 4 4 11 11 11 30 30 30 4 4 4 10 10 10 30 30 30 3 3 3 35 35 35 36 36 36 3 3 3 37 37 37 38 38 38 4 4 18 18 4 4 17 17 16 16 20 20 16 16 19 19 16 16 44 44 5 5 17 17 17 17 45 45 19 19 47 47 20 20 48 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 14 14 14 15 15 15 6 6 6 6 6 6 12 12 12 12 12 12 13 13 13 13 13 13 9 9 9 9 9 9 16 16 16 16 19 19 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 12 40 41 13 42 43 7 8 25 7 8 25 14 35 36 14 35 36 15 37 38 15 37 38 10 11 30 10 11 30 17 18 17 18 17 22 18 46 10 26 27 10 26 27 10 26 27 11 28 29 11 28 29 11 28 29 9 31 32 9 31 32 9 31 32 9 33 34 9 33 34 9 33 34 7 31 32 7 31 32 7 31 32 8 33 34 8 33 34 8 33 34 2 40 41 2 40 41 2 40 41 2 42 43 2 42 43 2 42 43 19 20 19 20 21 44 21 44 5 22 5 22 23 45 23 45 5 46 5 46 24 47 24 47 24 48 24 48 1 23 1 23 1 22 1 57.6924 -63.7528 178.1734 -57.9684 -178.5457 63.4408 67.0639 -171.1629 -51.6915 -168.6614 -46.8882 72.5831 -175.6795 62.971 -56.2215 56.9864 -64.3631 176.4444 177.1931 58.6194 -61.2442 -56.7491 -175.3228 64.8136 -159.6091 78.6602 -41.6627 21.9128 -99.8179 139.8592 -179.6548 0.985 -1.2047 179.4351 -0.1805 179.8645 -0.0284 -179.9181 177.2195 53.8023 -61.6853 53.8522 -69.565 174.9474 -62.7855 173.7973 58.3097 -176.4071 62.9263 -54.4926 -54.3531 -175.0198 67.5614 62.6268 -58.0398 -175.4587 -55.4505 64.3263 -178.7497 65.5156 -174.7076 -57.7836 -178.2288 -58.452 58.472 56.3391 178.8475 -64.1135 178.5789 -58.9127 58.1263 -64.9616 57.5468 174.5858 -69.57 170.0067 53.8668 53.9592 -66.4641 177.396 172.9371 52.5138 -63.6261 67.4631 -54.6784 -171.1507 -54.4051 -176.5466 66.9812 -172.9966 64.8619 -51.6103 -58.7167 62.8634 -176.0683 63.7844 -174.6355 -53.5672 -179.205 -57.6249 63.4434 58.7807 176.2978 -62.8399 178.6047 -63.8782 56.9842 -64.2156 53.3014 174.1638 -178.8658 1.1608 0.5282 -179.4452 178.6515 -1.1299 -0.7282 179.4904 -0.0769 179.877 179.8979 -0.1482 -179.9325 0.2312 0.0942 -179.7421 0.5036 -179.6101 -179.709 0.1773 -179.9443 0.0601 0.0986 -179.8969 0.0113 -179.9201 179.8539 -0.0775 179.9603 0.0092 -0.0444 -179.9955 179.9829 -0.0653 -0.0851 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 321.67579999999975 AuxInfo=1/0/N:23,10,11,7,8,20,18,21,12,13,14,15,22,24,9,6,17,16,19,1,5,4,3,2/E:(2,3)(4,5)(9,10)(11,12)/CRV:1.3,6.3,7.3,8.3,13.3,14.3,17.3,18.3,19.3,21.2/rA:48ClONNN2CCCCCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s6;s4;s7s9;s8s9;s3;s3;s2s12;s2s13;s4;s16;s16;s5s17;s17;s5s18;s19;s20;s1s22s23;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s4;s14;s14;s15;s15;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.946225 0.000000 9.941518 2.870952 0.000000 6.800508 7.651604 4.833392 0.000000 5.094524 11.330973 8.662834 4.241862 0.000000 9.657615 4.296406 1.511187 3.754759 7.686595 0.000000 9.163352 5.172577 2.485206 3.113867 7.336203 1.547169 0.000000 8.777618 5.175993 2.498828 3.134544 6.536918 1.546016 2.518611 0.000000 8.258140 7.248696 4.381727 1.489624 5.209417 3.006817 2.565254 2.559039 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7.721083 0.000000 9.247271 5.274000 2.499550 3.090473 7.361922 1.553127 0.000000 9.157213 5.244710 2.530113 3.119694 6.579251 1.549905 2.531889 0.000000 8.414210 7.348472 4.416304 1.476612 5.284551 3.047586 2.576013 2.576802 0.000000 9.166025 6.726756 3.889046 2.469387 6.627363 2.579365 1.547824 2.965832 1.545561 0.000000 9.088602 6.699340 3.905384 2.517256 5.759511 2.572696 2.964958 1.546461 1.553062 2.527760 0.000000 11.232640 2.484147 1.492062 5.867696 9.927823 2.482490 3.029151 3.858725 5.368823 4.459003 5.053460 0.000000 10.784122 2.491080 1.491168 5.711920 9.164304 2.513648 3.854116 2.917807 5.311050 5.078102 4.406702 2.424309 0.000000 11.687632 1.469703 2.494621 7.034093 10.929953 3.841873 4.374176 5.023135 6.725874 5.878089 6.371149 1.536737 2.861618 0.000000 11.261663 1.470024 2.487902 6.904395 10.250051 3.858083 4.970087 4.349484 6.678486 6.351783 5.876553 2.850345 1.537683 2.389814 0.000000 6.114271 8.790694 5.975373 1.382408 2.909200 4.956106 4.460623 4.054573 2.538713 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6.315186 7.365142 6.938638 10.116531 9.503316 10.872666 10.311127 3.804756 2.487898 4.215340 1.433383 2.834490 3.623721 0.000000 2.793461 9.759498 7.520821 4.345955 4.246906 7.158655 6.460691 6.582618 5.819519 6.437600 6.572548 8.543487 8.279183 9.122391 8.876778 3.822706 2.470061 4.919935 2.857525 1.398649 5.031302 2.462332 0.000000 1.825302 10.962603 8.687118 5.156998 3.682230 8.240706 7.625273 7.478381 6.616296 7.443255 7.306291 9.796768 9.340354 10.409361 9.985325 4.288986 2.831358 5.060899 2.440862 2.426685 4.764707 1.389847 1.422708 0.000000 10.883405 4.584542 2.162020 4.429587 8.382549 1.125098 2.181192 2.171172 3.417291 2.830635 2.813623 2.684184 2.890178 4.147542 4.278733 5.643525 6.739475 6.162995 8.013042 6.873075 7.538187 9.164525 8.166283 9.209337 0.000000 8.329816 5.330928 2.661489 2.849917 6.980914 2.162248 1.109861 2.816630 2.900766 2.213679 3.407751 3.329995 4.005964 4.401906 4.922761 4.143724 4.745044 5.264153 6.183196 4.378797 6.548299 7.067125 5.546470 6.783828 3.082972 0.000000 9.990918 5.153042 2.777521 4.060812 8.348776 2.204209 1.104735 3.502607 3.508877 2.161180 3.959898 2.717384 4.223509 4.046607 5.162447 5.441490 6.259530 6.358327 7.683347 6.009396 7.736454 8.657686 7.199386 8.431654 2.513598 1.769357 0.000000 9.848687 5.097267 2.821132 4.100723 7.137498 2.197624 3.500981 1.104659 3.511253 3.962232 2.158992 4.147242 2.624910 5.181127 4.080874 4.865671 5.848364 5.202336 6.888879 6.181050 6.361912 8.008894 7.388645 8.203702 2.495896 3.830094 4.361253 0.000000 8.202413 5.344671 2.728561 2.844027 6.067622 2.176845 2.817984 1.108542 2.866345 3.386014 2.187759 4.164494 3.111769 5.114592 4.310171 3.638804 4.376519 4.379789 5.546287 4.493156 5.531961 6.551495 5.671666 6.583653 3.088221 2.649362 3.838784 1.780434 0.000000 8.746968 8.363045 5.446950 2.100111 5.123715 4.017055 3.514713 3.521211 1.108453 2.169525 2.184199 6.326084 6.304363 7.735224 7.716088 2.726641 4.133097 2.738895 5.104556 4.920695 4.099493 6.461329 6.293061 6.933049 4.183502 3.917195 4.313259 4.324216 3.885727 0.000000 10.220341 6.923184 4.227169 3.405796 7.362208 2.850309 2.176749 3.366429 2.160071 1.107380 2.789739 4.609959 5.323510 6.117947 6.662688 4.616443 5.843097 5.042274 7.080987 6.151199 6.447897 8.313343 7.515292 8.475916 2.645065 3.112702 2.471316 4.179606 4.056653 2.423948 0.000000 8.902441 7.441067 4.686575 2.675412 6.654471 3.535053 2.191949 3.975016 2.186781 1.106868 3.495359 5.099866 5.986346 6.442572 7.153099 3.890944 4.839068 4.660345 6.143149 4.922840 5.988070 7.228010 6.207005 7.233545 3.835640 2.545971 2.489672 5.014719 4.219816 2.528845 1.777815 0.000000 8.752444 7.390876 4.701883 2.741750 5.072592 3.520810 3.969248 2.178734 2.192907 3.492631 1.105681 5.971628 4.980754 7.196070 6.407740 3.048633 4.306557 2.913120 5.131126 5.137903 4.082452 6.451185 6.432611 6.977174 3.812670 4.236253 5.008644 2.476399 2.500108 2.553107 3.801531 4.345438 0.000000 10.150314 6.903432 4.251419 3.445726 6.566895 2.854186 3.373328 2.186939 2.171527 2.800733 1.109305 5.211620 4.675368 6.614545 6.204966 4.226202 5.594811 4.185101 6.585842 6.264662 5.485472 7.927142 7.637094 8.353797 2.636677 4.081769 4.184339 2.479529 3.102766 2.440234 2.605060 3.810161 1.779997 0.000000 12.162988 2.767629 2.162976 6.402780 10.485850 2.783205 3.511894 4.157914 5.665975 4.728854 5.218263 1.120081 2.726795 2.176794 3.286738 7.688103 8.544808 8.435230 9.906434 8.322398 9.794314 10.882128 9.447825 10.661426 2.509665 4.084599 3.137106 4.283313 4.707115 6.518553 4.616004 5.448840 6.165901 5.138522 0.000000 10.976641 3.418001 2.136044 5.627382 9.815214 2.704979 2.636336 4.191451 5.175508 4.039304 5.184208 1.103669 3.391006 2.152859 3.839063 6.959936 7.637188 7.928132 9.063861 7.201593 9.274748 9.924531 8.247805 9.551456 2.957621 2.913225 1.998019 4.717890 4.452555 6.091143 4.234382 4.477252 6.175159 5.374888 1.797440 0.000000 10.151034 3.418496 2.133453 5.342773 8.418872 2.761923 4.111868 2.542825 5.078094 5.168402 4.033457 3.389163 1.102979 3.842694 2.147454 6.165875 6.814604 6.796882 7.915946 6.754259 7.885163 8.797289 7.754661 8.708802 3.291461 4.140650 4.722003 2.071241 2.537533 6.061170 5.516813 6.106751 4.387580 4.444079 3.750686 4.238516 0.000000 11.725980 2.780812 2.169209 6.253424 9.723587 2.817541 4.285033 3.251569 5.609903 5.350387 4.559037 2.738734 1.119826 3.306589 2.178781 7.266364 8.114696 7.813308 9.293570 8.095704 9.026418 10.281291 9.196099 10.219392 2.746340 4.685009 4.573813 2.734039 3.752617 6.497709 5.368938 6.332461 5.154260 4.563364 2.563099 3.759080 1.800085 0.000000 6.667198 7.215512 4.434228 1.018657 4.857687 3.591202 2.745109 3.270300 2.134191 2.544592 3.113302 5.412363 5.467396 6.463723 6.506809 2.070777 2.629032 3.357209 4.063020 2.571733 4.524875 5.040867 3.926295 4.965890 4.444698 2.183410 3.632216 4.317911 2.811927 2.926474 3.624323 2.597634 3.493567 4.060529 6.086637 5.086860 5.188450 6.139801 0.000000 10.924602 2.121297 2.768128 6.854767 10.618276 4.133262 4.436554 5.198478 6.779673 5.982917 6.565322 2.176862 3.277321 1.111892 2.667915 8.004154 8.358659 9.095247 9.711475 7.670890 10.299632 10.330583 8.437302 9.752261 4.686344 4.186846 4.173589 5.480035 5.059665 7.833776 6.405918 6.434746 7.337232 6.976234 3.097839 2.467693 4.060647 3.996761 6.164274 0.000000 12.588578 2.061456 3.454059 7.890680 11.893536 4.661086 5.056910 5.961792 7.509274 6.509267 7.228899 2.187495 3.844587 1.102694 3.322110 9.146915 9.698180 10.126124 11.086645 9.132127 11.421506 11.827573 10.011069 11.331999 4.800048 5.168894 4.520141 6.129079 6.132604 8.470587 6.643212 6.995898 8.114038 7.377338 2.480551 2.522268 4.876690 4.093570 7.306532 1.809722 0.000000 11.900959 2.061400 3.448337 7.693524 10.804325 4.687742 5.931172 4.972368 7.439653 7.237389 6.472652 3.835458 2.187114 3.321876 1.102641 8.574268 9.083726 9.290945 10.198159 8.795111 10.357097 10.929031 9.623285 10.655220 4.998865 5.923426 6.175054 4.481569 4.959622 8.444327 7.494284 8.099271 6.888642 6.742714 4.075418 4.873464 2.517702 2.479848 7.373606 3.657118 4.109013 0.000000 10.450941 2.120751 2.756882 6.712954 9.892082 4.143972 5.036074 4.526245 6.726535 6.457009 6.067705 3.262268 2.175112 2.664353 1.111922 7.609453 7.929787 8.538989 9.105533 7.427176 9.596936 9.716448 8.159491 9.281243 4.801901 4.741142 5.285974 4.417199 4.214330 7.809663 6.937896 7.160664 6.538096 6.573457 3.976237 4.056079 2.454131 3.097180 6.205886 2.457072 3.656133 1.809571 0.000000 7.933303 9.561978 6.710304 2.738556 3.416441 5.420947 5.234795 4.349397 2.695606 4.177779 3.005696 7.867519 7.255529 9.151713 8.637411 2.192933 3.463438 1.092355 3.871738 4.721262 2.168141 5.304260 5.928372 6.143076 5.728454 5.362590 6.202226 4.886215 4.414367 2.189564 4.549462 4.520555 2.442121 3.467664 8.131435 7.802719 6.694415 7.506700 3.747909 9.161398 10.023391 9.208832 8.628056 0.000000 4.928558 8.008539 5.585712 2.671095 4.699833 5.148911 4.340169 4.797649 4.045342 4.421665 4.882276 6.539278 6.523251 7.261775 7.245124 2.818625 2.207859 4.212843 3.482993 1.096734 4.921273 3.930450 2.135297 3.407590 6.144056 3.427461 5.065124 5.733123 3.993785 4.710692 5.522664 4.245267 5.026095 5.912500 7.407619 6.190961 6.155416 7.393552 1.955697 6.682161 8.122114 8.096564 6.659133 4.979478 0.000000 7.266428 11.606543 8.845548 4.623138 2.076755 7.693937 7.510580 6.468185 5.062044 6.532236 5.312854 10.105739 9.258456 11.277164 10.534453 3.441628 3.886052 2.175506 3.308531 5.312199 1.097270 4.481494 6.092079 5.718449 8.104738 7.431547 8.505858 6.876643 6.279465 4.585447 6.990254 6.715115 4.500150 5.828161 10.456660 10.064557 8.527402 9.591920 5.487820 11.166762 12.213401 11.017160 10.389716 2.476306 6.008894 0.000000 2.959077 12.351212 9.917213 5.895290 2.584645 9.261522 8.784514 8.241923 7.196661 8.322947 7.762426 11.150013 10.439835 11.910614 11.256673 4.658773 3.464952 4.811786 2.169030 3.926957 3.928332 1.092730 3.464794 2.182709 10.109375 8.123958 9.698984 8.842941 7.471703 7.248315 9.230284 8.194773 7.177270 8.712861 11.894209 10.984014 9.683700 11.192121 6.070135 11.377628 12.879699 11.825586 10.667074 5.866191 5.023102 4.581004 0.000000 2.910432 9.656116 7.633426 5.017575 5.339548 7.451417 6.703458 7.048090 6.456010 6.869222 7.217552 8.541654 8.427319 8.969095 8.859594 4.717581 3.464807 5.909844 3.950724 2.175324 6.107102 3.444163 1.093355 2.187666 8.501984 5.697511 7.328439 7.866841 6.100904 7.022914 7.970623 6.588239 7.186660 8.284502 9.516799 8.202727 7.983558 9.408827 4.413401 8.183416 9.810484 9.636549 8.056143 6.878631 2.464583 7.175400 4.361543 0.000000 0.3435211 0.0872709 0.0756180 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= 280 280 280 280 280 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 19306 NPrTT= 96716 LenC2= 15825 LenP2D= 48854. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 5.05D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 278 278 278 278 278 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1436.16778489676 -1436.26900251780 -0.101217621037 -1436.48939197178 -0.220389453980 -1436.46533162666 0.024060345123 -1436.53674437395 -0.071412747291 -1436.54078778881 -0.004043414867 -1436.54102873119 -0.000240942375 -1436.54107847166 -0.000049740474 -1436.54108435695 -0.000005885285 -1436.54142129941 -0.000336942466 -1436.54143160128 -0.000010301872 -1436.54143106361 0.000000537675 -1436.54143174662 -0.000000683006 -1436.54143175946 -0.000000012847 -1436.54143176106 -0.000000001594 -1436.54143176119 -0.000000000134 -1436.54143176115 0.000000000037 -1436.54143176 17 1.430953159258e+03 -7.602731309310e+03 2.615962211189e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285046 IEndB= 285046 NGot= 939524096 MDV= 939343603 LenX= 939343603 LenY= 939255546 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. -1.97911449e+00 -8.91253558e-01 -6.42123629e-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 17 8 7 7 7 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 0.027099587 0.036341979 0.004464505 -0.019319259 0.002397978 0.003724458 -0.007896935 -0.013259192 0.000033108 -0.003379976 -0.007691513 0.007847515 0.015005175 0.005511179 0.004109094 0.003141784 0.017400950 0.001495494 -0.005074296 -0.000472904 -0.001914400 -0.004477788 0.000342027 0.003588223 0.009498576 -0.004478060 -0.007582250 0.002605967 -0.008367428 -0.008401184 0.004575656 -0.007250408 0.007049673 0.009247087 0.009560437 -0.005017800 0.010597193 0.008887257 0.003350007 -0.006651524 -0.003438046 -0.007274263 -0.003726570 -0.004686650 0.008349025 -0.010945486 0.012791789 -0.010653426 -0.005098865 -0.002206391 -0.001511520 0.003645339 -0.007372569 0.003046016 0.010367228 -0.005552390 0.005582002 -0.012550746 -0.014644308 -0.002400103 -0.002383347 -0.003726272 0.000374251 0.000332615 -0.020321987 0.003066321 0.005685195 0.009864255 0.000639209 -0.020907666 -0.009034877 -0.006329524 -0.000776866 -0.000250033 0.000031817 -0.000814534 0.001849032 0.002892326 0.003632940 -0.002941960 0.000564349 0.002318668 -0.002911300 -0.002229600 -0.000928791 0.001253698 -0.002327505 -0.005190018 0.011263022 0.000183676 -0.001070401 0.000308168 0.001861134 0.001108580 -0.000540446 0.002223951 0.000318299 0.000045636 -0.001718932 -0.001620810 -0.000754717 -0.001234397 -0.002048909 -0.003045413 0.002799177 -0.003619384 0.002387139 0.004876277 -0.004936222 0.003052474 -0.003055615 -0.003071802 -0.002674386 -0.002084169 0.001371460 -0.000696848 -0.001867964 0.005131013 0.001041692 -0.004208630 0.004358333 -0.000086032 -0.006020804 0.006251832 -0.000904657 0.003972405 0.006260089 0.000453939 0.002158591 -0.002241233 -0.004612447 0.000257668 -0.001890696 0.004338759 -0.001756893 -0.000423631 0.000862839 -0.000230783 -0.000383992 -0.000933416 0.000070775 -0.001122870 0.002900401 -0.000791286 0.036341979 0.007150995 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1436.55459716518 -1436.55467169552 -0.000074530338 -1436.55486280222 -0.000191106707 -1436.55486683705 -0.000004034831 -1436.55486518397 0.000001653079 -1436.55487050429 -0.000005320313 -1436.55487119126 -0.000000686971 -1436.55487120316 -0.000000011898 -1436.55487120326 -0.000000000102 -1436.55487120324 0.000000000014 -1436.55487120 10 1.430344196772e+03 -7.566393743057e+03 2.598122090637e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285046 IEndB= 285046 NGot= 939524096 MDV= 939343603 LenX= 939343603 LenY= 939255546 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.699975 -18.762081 -14.032660 -14.002242 -13.983665 -9.970162 -9.968139 -9.957087 -9.945929 -9.943998 -9.943149 -9.942090 -9.932938 -9.929512 -9.927680 -9.927611 -9.926572 -9.924134 -9.917793 -9.913892 -9.912318 -9.910576 -9.906585 -9.906294 -9.178995 -7.004730 -6.991078 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1.123347 1.125444 1.130325 1.138427 1.146046 1.149704 1.162996 1.167537 1.179885 1.194376 1.212994 1.239103 1.245111 1.267871 1.284703 1.307419 1.322969 1.351612 1.377305 1.412210 1.430981 1.475224 1.505001 1.521327 1.560013 1.651764 1.709549 5.877972 5.911987 5.913521 8.810998 22.262696 22.439439 22.470642 22.503886 22.539449 22.552113 22.572397 22.578291 22.604226 22.609766 22.612924 22.645230 22.651886 22.660983 22.677343 22.695734 22.699185 22.726404 22.777181 31.538082 31.564116 31.572731 41.520660 217.712609 137.016893 29.118198 22.045231 22.049190 22.046021 15.956042 15.956403 15.959601 15.954098 15.958295 15.958219 15.959851 15.955160 15.952819 15.954584 15.957008 15.957202 15.954641 15.956903 15.953214 15.956924 15.956886 15.956802 15.953760 21.398082 20.479090 20.497462 20.497587 2.393742 1.783894 1.819208 1.784611 2.008969 1.577554 2.076043 1.731008 1.466046 1.434512 1.626903 1.643136 1.942676 1.664796 1.464138 1.590706 1.656820 1.475585 1.551883 1.487522 1.394685 1.251209 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34.860028 57.410959 57.411591 57.406967 57.413596 57.404604 57.412124 57.404252 57.401840 57.414649 57.386841 57.408951 57.364831 57.389224 57.389160 57.399774 57.389836 57.399153 57.392073 57.380975 80.070580 80.068830 80.070352 105.847508 561.920615 1.430344196772D+03 PT7112.200S 2018-01-23T00:15:00.000+01:00 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 Cl O N N N 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 -0.012372 -0.230336 -0.148018 -0.425782 -0.041094 0.072320 -0.498055 -0.490649 -0.073611 -0.474014 -0.442259 -0.326660 -0.330824 -0.341653 -0.342068 0.373569 0.247044 -0.319334 -0.023128 -0.323423 -0.398777 -0.300992 -0.271144 -0.132239 0.196950 0.206887 0.216901 0.213654 0.218931 0.211314 0.206169 0.225625 0.237376 0.205514 0.195841 0.203191 0.209887 0.195344 0.291261 0.195144 0.213591 0.214070 0.195607 0.225500 0.198631 0.233964 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0.74202 0.52160 0.90826 0.90636 0.84064 0.07088 0.11628 0.23210 1.17439 0.81382 0.76384 0.41043 0.89220 0.88369 0.79786 0.06187 0.03346 0.19960 1.17435 0.81403 0.74942 0.54530 0.90854 0.90759 0.80350 0.17171 0.02630 0.23129 1.17444 0.81408 0.76776 0.51199 0.88089 0.91480 0.78173 0.18337 0.14335 0.21779 1.17437 0.81397 0.75408 0.54158 0.92853 0.89089 0.80083 0.20395 -0.00590 0.19308 1.17437 0.81407 0.75049 0.54202 0.87576 0.93922 0.80390 0.00147 0.17647 0.19862 1.17451 0.81397 0.75047 0.65451 0.85008 0.83134 0.85096 -0.00124 -0.03118 0.19726 0.51229 0.30852 0.51289 0.28137 0.51690 0.26943 0.51689 0.26429 0.51062 0.26463 0.51803 0.24846 0.51244 0.27795 0.51264 0.26299 0.51430 0.25362 0.51255 0.28603 0.50907 0.30083 0.51677 0.27851 0.51678 0.25789 0.50974 0.30064 0.50040 0.19278 0.51196 0.29680 0.51578 0.26911 0.51573 0.26802 0.51179 0.29725 0.51620 0.25409 0.51910 0.28462 0.51741 0.24923 0.50714 0.20620 0.51198 0.23296 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 Cl O N N N 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 -0.059944 -0.240750 -0.135868 -0.448335 -0.047500 0.086053 -0.492245 -0.490266 -0.053637 -0.491820 -0.448122 -0.331238 -0.341872 -0.332858 -0.335500 0.367708 0.264183 -0.326535 -0.031154 -0.332028 -0.390213 -0.295384 -0.276381 -0.090680 0.179182 0.205740 0.213665 0.218822 0.224752 0.233508 0.209609 0.224374 0.232087 0.201423 0.190102 0.204723 0.225330 0.189619 0.306818 0.191241 0.215106 0.216257 0.190956 0.229713 0.196276 0.233361 0.286657 0.255064 0.00000 -2.06480325e+00 -1.05514905e+00 -9.53654990e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.2482 -2.6819 -2.4239 6.3727 -196.9366 -148.0926 -146.5121 4.7554 2.0795 -2.5096 -33.0895 15.7545 17.3350 4.7554 2.0795 -2.5096 -65.2992 -117.9196 -3.2556 -35.0568 -102.3338 -56.6482 -60.0907 -19.6945 -9.8835 9.1327 -16184.5148 -3193.4422 -971.5645 -85.4917 202.3382 -493.1977 -108.4652 -132.6061 -40.2312 -3163.3343 -2432.8143 -701.7147 -90.7645 1.4350 -152.8829 0 -1436.5548712 9.859E-9 2.653E-5 -24.601267,11.7131051,12.8881619,3.5355074,1.5460583,-1.8658192 C01 [X(C19H24Cl1N3O1)] -2.0648032 -1.0551491 -0.953655 @ 0.000050856 0.000048523 0.000005913 0.000029493 -0.000002503 0.000003789 0.000002120 -0.000046909 -0.000034880 0.000000538 -0.000021113 -0.000039487 -0.000011574 -0.000011353 -0.000001201 -0.000072015 0.000069968 0.000005689 0.000002161 -0.000010041 0.000013262 0.000028498 0.000010840 0.000010715 -0.000018855 -0.000002427 0.000038793 -0.000000991 0.000015079 0.000009963 -0.000007528 0.000007596 -0.000007094 0.000034557 0.000013594 0.000066284 0.000027297 0.000013704 -0.000078043 -0.000000056 0.000004815 -0.000062342 0.000013022 -0.000001509 0.000050881 0.000013430 -0.000010408 0.000072463 0.000010755 0.000024128 -0.000011774 0.000011282 0.000020977 -0.000013949 -0.000024822 0.000006342 0.000006366 0.000001321 -0.000040113 0.000008564 -0.000013333 -0.000009834 0.000008948 0.000052814 0.000027923 0.000006945 0.000047501 0.000069566 0.000001084 -0.000117670 -0.000122533 -0.000014560 -0.000000039 -0.000025757 -0.000018614 0.000007469 0.000006412 -0.000012328 -0.000002836 -0.000009726 -0.000007892 -0.000004506 0.000008261 -0.000001961 -0.000004169 -0.000001935 0.000004237 0.000006140 -0.000017168 0.000001152 0.000007135 -0.000001145 0.000004290 -0.000001832 0.000000758 0.000003603 -0.000018787 0.000002766 0.000017172 0.000017161 0.000000042 -0.000002364 0.000000465 0.000005747 -0.000009406 -0.000015671 0.000001765 -0.000006889 -0.000015140 -0.000004070 0.000007811 -0.000002127 0.000007848 0.000012888 -0.000001597 0.000009273 -0.000017351 -0.000006846 -0.000015408 0.000007134 -0.000002455 -0.000004335 -0.000022460 0.000004766 0.000000023 0.000015219 -0.000017738 -0.000013584 -0.000017282 0.000003668 0.000006829 -0.000007160 -0.000005514 -0.000001533 -0.000001786 0.000009459 0.000000494 0.000005229 -0.000006554 0.000006100 -0.000000007 -0.000009257 -0.000015972 0.000000436 321.67579999999975 AuxInfo=1/0/N:23,10,11,7,8,20,18,21,12,13,14,15,22,24,9,6,17,16,19,1,5,4,3,2/E:(2,3)(4,5)(9,10)(11,12)/CRV:1.3,6.3,7.3,8.3,13.3,14.3,17.3,18.3,19.3,21.2/rA:48ClONNN2CCCCCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s6;s4;s7s9;s8s9;s3;s3;s2s12;s2s13;s4;s16;s16;s5s17;s17;s5s18;s19;s20;s1s22s23;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s4;s14;s14;s15;s15;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000245080 EM64L-G09RevD.01 23-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C19H24ClN3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 321.67579999999975 0 1 AuxInfo=1/0/N:23,10,11,7,8,20,18,21,12,13,14,15,22,24,9,6,17,16,19,1,5,4,3,2/E:(2,3)(4,5)(9,10)(11,12)/CRV:1.3,6.3,7.3,8.3,13.3,14.3,17.3,18.3,19.3,21.2/rA:48ClONNN2CCCCCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s6;s4;s7s9;s8s9;s3;s3;s2s12;s2s13;s4;s16;s16;s5s17;s17;s5s18;s19;s20;s1s22s23;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s4;s14;s14;s15;s15;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20393.inp" -scrdir="/scratch/" chk=000245080-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 000245080 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 35 16 14 14 14 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 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000248 0.000066 0.073112 0.024966 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.624334e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2101.3726069628 296 684 296 92 92 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 48 48 48 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 0 321.67579999999975 AuxInfo=1/0/N:23,10,11,7,8,20,18,21,12,13,14,15,22,24,9,6,17,16,19,1,5,4,3,2/E:(2,3)(4,5)(9,10)(11,12)/CRV:1.3,6.3,7.3,8.3,13.3,14.3,17.3,18.3,19.3,21.2/rA:48ClONNN2CCCCCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s6;s4;s7s9;s8s9;s3;s3;s2s12;s2s13;s4;s16;s16;s5s17;s17;s5s18;s19;s20;s1s22s23;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s4;s14;s14;s15;s15;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.226071 0.000000 10.171771 2.936475 0.000000 6.945329 7.684819 4.806660 0.000000 5.189773 11.337329 8.658522 4.291475 0.000000 9.871838 4.354854 1.500809 3.732289 7.721082 0.000000 9.247272 5.274000 2.499550 3.090473 7.361922 1.553126 0.000000 9.157212 5.244710 2.530113 3.119694 6.579251 1.549905 2.531889 0.000000 8.414210 7.348472 4.416303 1.476613 5.284551 3.047586 2.576013 2.576802 0.000000 9.166025 6.726757 3.889046 2.469388 6.627363 2.579365 1.547825 2.965832 1.545561 0.000000 9.088602 6.699341 3.905383 2.517256 5.759511 2.572696 2.964958 1.546461 1.553061 2.527760 0.000000 11.232640 2.484148 1.492063 5.867696 9.927824 2.482490 3.029150 3.858726 5.368823 4.459003 5.053460 0.000000 10.784122 2.491079 1.491168 5.711920 9.164304 2.513649 3.854115 2.917807 5.311050 5.078102 4.406702 2.424309 0.000000 11.687632 1.469703 2.494622 7.034093 10.929953 3.841873 4.374176 5.023136 6.725875 5.878090 6.371150 1.536737 2.861618 0.000000 11.261663 1.470024 2.487901 6.904395 10.250050 3.858083 4.970086 4.349484 6.678486 6.351783 5.876553 2.850344 1.537683 2.389814 0.000000 6.114270 8.790694 5.975372 1.382408 2.909200 4.956105 4.460623 4.054573 2.538713 3.777754 3.302212 7.141078 6.709452 8.240618 7.873033 0.000000 4.656433 9.334638 6.684979 2.464962 2.505988 5.904504 5.333706 5.054170 3.860314 4.889130 4.596372 7.851319 7.406466 8.770116 8.378029 1.458575 0.000000 6.844321 9.660910 6.826949 2.453196 2.461636 5.666984 5.363397 4.581750 2.994882 4.449199 3.480483 8.030885 7.411111 9.217138 8.688707 1.415214 2.451918 0.000000 4.127340 10.615408 8.009595 3.762762 1.391251 7.218303 6.737586 6.217368 5.030027 6.197988 5.642400 9.233766 8.609630 10.132176 9.573396 2.491370 1.449314 2.782096 0.000000 4.095585 8.890271 6.434614 2.947872 3.777581 5.910400 5.204629 5.319036 4.420899 5.085748 5.215266 7.490988 7.251513 8.234444 8.018145 2.545648 1.430459 3.793136 2.475332 0.000000 6.403593 10.868857 8.101826 3.736802 1.350276 7.014126 6.737328 5.841370 4.414710 5.852494 4.807182 9.356912 8.594929 10.480415 9.814616 2.454632 2.788807 1.420751 2.324562 4.215554 0.000000 2.788564 11.360860 8.916801 4.951097 2.406848 8.286728 7.762057 7.345201 6.315186 7.365142 6.938637 10.116531 9.503316 10.872666 10.311127 3.804756 2.487897 4.215339 1.433383 2.834490 3.623721 0.000000 2.793461 9.759498 7.520821 4.345954 4.246907 7.158655 6.460691 6.582618 5.819519 6.437600 6.572548 8.543487 8.279183 9.122391 8.876778 3.822706 2.470061 4.919934 2.857525 1.398649 5.031303 2.462331 0.000000 1.825302 10.962603 8.687118 5.156998 3.682231 8.240706 7.625273 7.478381 6.616296 7.443255 7.306291 9.796768 9.340354 10.409360 9.985325 4.288985 2.831358 5.060899 2.440863 2.426685 4.764707 1.389847 1.422708 0.000000 10.883404 4.584543 2.162019 4.429587 8.382549 1.125098 2.181191 2.171172 3.417291 2.830635 2.813622 2.684184 2.890178 4.147542 4.278732 5.643525 6.739475 6.162995 8.013041 6.873075 7.538186 9.164524 8.166283 9.209336 0.000000 8.329815 5.330928 2.661490 2.849917 6.980914 2.162248 1.109862 2.816631 2.900766 2.213679 3.407752 3.329996 4.005965 4.401907 4.922761 4.143724 4.745044 5.264153 6.183196 4.378797 6.548299 7.067124 5.546469 6.783827 3.082972 0.000000 9.990918 5.153043 2.777522 4.060812 8.348776 2.204209 1.104735 3.502607 3.508877 2.161180 3.959898 2.717384 4.223510 4.046607 5.162447 5.441490 6.259530 6.358327 7.683347 6.009395 7.736454 8.657686 7.199386 8.431654 2.513598 1.769358 0.000000 9.848687 5.097266 2.821131 4.100723 7.137499 2.197624 3.500980 1.104659 3.511253 3.962232 2.158992 4.147242 2.624910 5.181127 4.080874 4.865672 5.848364 5.202337 6.888880 6.181050 6.361912 8.008895 7.388646 8.203702 2.495896 3.830095 4.361253 0.000000 8.202412 5.344672 2.728561 2.844026 6.067622 2.176845 2.817984 1.108542 2.866345 3.386014 2.187759 4.164494 3.111770 5.114593 4.310171 3.638803 4.376518 4.379789 5.546287 4.493156 5.531960 6.551495 5.671666 6.583653 3.088221 2.649362 3.838784 1.780434 0.000000 8.746968 8.363045 5.446949 2.100112 5.123716 4.017054 3.514713 3.521211 1.108452 2.169524 2.184199 6.326084 6.304363 7.735224 7.716087 2.726642 4.133098 2.738896 5.104555 4.920695 4.099494 6.461329 6.293061 6.933049 4.183502 3.917195 4.313258 4.324216 3.885726 0.000000 10.220341 6.923184 4.227169 3.405796 7.362208 2.850309 2.176749 3.366429 2.160071 1.107380 2.789739 4.609959 5.323510 6.117948 6.662687 4.616443 5.843097 5.042274 7.080987 6.151199 6.447897 8.313343 7.515292 8.475916 2.645064 3.112702 2.471316 4.179605 4.056652 2.423947 0.000000 8.902441 7.441067 4.686574 2.675412 6.654471 3.535053 2.191949 3.975016 2.186781 1.106868 3.495358 5.099866 5.986346 6.442572 7.153098 3.890945 4.839068 4.660346 6.143149 4.922841 5.988070 7.228010 6.207005 7.233545 3.835639 2.545970 2.489671 5.014718 4.219816 2.528844 1.777815 0.000000 8.752444 7.390877 4.701883 2.741750 5.072592 3.520810 3.969247 2.178734 2.192906 3.492630 1.105681 5.971629 4.980754 7.196070 6.407740 3.048633 4.306557 2.913121 5.131125 5.137902 4.082452 6.451185 6.432611 6.977174 3.812670 4.236253 5.008644 2.476399 2.500108 2.553107 3.801531 4.345438 0.000000 10.150313 6.903432 4.251418 3.445726 6.566895 2.854186 3.373328 2.186939 2.171526 2.800732 1.109305 5.211620 4.675368 6.614546 6.204966 4.226202 5.594811 4.185101 6.585841 6.264661 5.485472 7.927141 7.637094 8.353796 2.636678 4.081769 4.184339 2.479529 3.102766 2.440233 2.605059 3.810160 1.779997 0.000000 12.162988 2.767629 2.162976 6.402781 10.485850 2.783205 3.511894 4.157914 5.665975 4.728855 5.218263 1.120080 2.726795 2.176794 3.286737 7.688103 8.544809 8.435230 9.906434 8.322398 9.794314 10.882128 9.447825 10.661426 2.509665 4.084599 3.137107 4.283312 4.707115 6.518553 4.616004 5.448840 6.165901 5.138523 0.000000 10.976641 3.418001 2.136044 5.627382 9.815214 2.704979 2.636336 4.191450 5.175507 4.039304 5.184207 1.103669 3.391006 2.152860 3.839062 6.959936 7.637188 7.928131 9.063860 7.201593 9.274748 9.924530 8.247805 9.551456 2.957620 2.913225 1.998019 4.717889 4.452555 6.091142 4.234382 4.477251 6.175158 5.374887 1.797440 0.000000 10.151034 3.418496 2.133453 5.342773 8.418872 2.761923 4.111868 2.542825 5.078094 5.168402 4.033457 3.389164 1.102980 3.842694 2.147454 6.165875 6.814604 6.796882 7.915946 6.754258 7.885163 8.797288 7.754661 8.708801 3.291461 4.140651 4.722004 2.071241 2.537534 6.061170 5.516812 6.106751 4.387581 4.444079 3.750686 4.238515 0.000000 11.725980 2.780812 2.169209 6.253424 9.723588 2.817541 4.285033 3.251569 5.609903 5.350387 4.559037 2.738735 1.119826 3.306590 2.178781 7.266364 8.114696 7.813309 9.293569 8.095704 9.026418 10.281291 9.196099 10.219392 2.746341 4.685010 4.573814 2.734039 3.752617 6.497709 5.368938 6.332461 5.154260 4.563364 2.563099 3.759080 1.800086 0.000000 6.667197 7.215512 4.434229 1.018656 4.857687 3.591202 2.745110 3.270300 2.134190 2.544592 3.113302 5.412363 5.467397 6.463724 6.506809 2.070777 2.629032 3.357209 4.063020 2.571733 4.524875 5.040867 3.926295 4.965890 4.444698 2.183410 3.632216 4.317911 2.811927 2.926473 3.624323 2.597634 3.493566 4.060529 6.086637 5.086860 5.188449 6.139802 0.000000 10.924602 2.121297 2.768128 6.854767 10.618276 4.133262 4.436553 5.198478 6.779672 5.982917 6.565321 2.176862 3.277321 1.111892 2.667914 8.004154 8.358659 9.095247 9.711475 7.670890 10.299632 10.330583 8.437302 9.752260 4.686343 4.186846 4.173589 5.480035 5.059666 7.833775 6.405917 6.434746 7.337232 6.976234 3.097839 2.467693 4.060647 3.996762 6.164274 0.000000 12.588579 2.061456 3.454060 7.890680 11.893537 4.661086 5.056910 5.961792 7.509274 6.509267 7.228899 2.187495 3.844587 1.102694 3.322110 9.146915 9.698181 10.126124 11.086645 9.132128 11.421507 11.827573 10.011069 11.331999 4.800048 5.168895 4.520142 6.129078 6.132605 8.470586 6.643212 6.995898 8.114038 7.377338 2.480550 2.522269 4.876691 4.093570 7.306533 1.809722 0.000000 11.900958 2.061399 3.448337 7.693523 10.804325 4.687742 5.931171 4.972367 7.439652 7.237389 6.472652 3.835458 2.187113 3.321876 1.102641 8.574267 9.083726 9.290944 10.198159 8.795111 10.357097 10.929030 9.623285 10.655220 4.998865 5.923426 6.175054 4.481568 4.959622 8.444326 7.494283 8.099270 6.888642 6.742714 4.075418 4.873464 2.517702 2.479848 7.373606 3.657118 4.109012 0.000000 10.450941 2.120750 2.756882 6.712954 9.892082 4.143972 5.036074 4.526244 6.726535 6.457009 6.067705 3.262268 2.175112 2.664353 1.111922 7.609453 7.929787 8.538989 9.105532 7.427176 9.596936 9.716448 8.159491 9.281243 4.801900 4.741143 5.285975 4.417198 4.214330 7.809662 6.937895 7.160663 6.538096 6.573456 3.976237 4.056079 2.454130 3.097180 6.205886 2.457072 3.656134 1.809571 0.000000 7.933303 9.561978 6.710304 2.738557 3.416441 5.420947 5.234795 4.349398 2.695606 4.177780 3.005696 7.867520 7.255530 9.151714 8.637411 2.192933 3.463438 1.092355 3.871738 4.721263 2.168141 5.304260 5.928373 6.143076 5.728454 5.362591 6.202226 4.886215 4.414367 2.189565 4.549462 4.520556 2.442121 3.467664 8.131436 7.802719 6.694415 7.506700 3.747909 9.161398 10.023392 9.208832 8.628057 0.000000 4.928558 8.008538 5.585711 2.671094 4.699833 5.148910 4.340169 4.797648 4.045342 4.421665 4.882275 6.539278 6.523251 7.261774 7.245123 2.818624 2.207858 4.212843 3.482993 1.096735 4.921273 3.930450 2.135297 3.407590 6.144055 3.427460 5.065124 5.733123 3.993785 4.710691 5.522664 4.245267 5.026094 5.912499 7.407618 6.190960 6.155415 7.393552 1.955697 6.682160 8.122114 8.096563 6.659132 4.979478 0.000000 7.266427 11.606543 8.845548 4.623138 2.076754 7.693937 7.510580 6.468185 5.062044 6.532235 5.312854 10.105739 9.258457 11.277164 10.534453 3.441627 3.886052 2.175506 3.308530 5.312198 1.097269 4.481493 6.092078 5.718448 8.104738 7.431547 8.505858 6.876644 6.279465 4.585448 6.990253 6.715115 4.500150 5.828161 10.456661 10.064557 8.527402 9.591921 5.487819 11.166761 12.213401 11.017160 10.389716 2.476306 6.008893 0.000000 2.959077 12.351213 9.917213 5.895290 2.584645 9.261522 8.784515 8.241923 7.196661 8.322948 7.762426 11.150014 10.439836 11.910614 11.256673 4.658773 3.464952 4.811786 2.169031 3.926957 3.928333 1.092731 3.464794 2.182709 10.109375 8.123958 9.698984 8.842942 7.471703 7.248315 9.230284 8.194773 7.177270 8.712861 11.894210 10.984014 9.683700 11.192121 6.070135 11.377628 12.879699 11.825586 10.667074 5.866191 5.023102 4.581004 0.000000 2.910432 9.656116 7.633426 5.017575 5.339548 7.451417 6.703459 7.048089 6.456010 6.869222 7.217552 8.541655 8.427319 8.969095 8.859594 4.717581 3.464806 5.909844 3.950724 2.175324 6.107102 3.444162 1.093355 2.187665 8.501984 5.697511 7.328439 7.866841 6.100904 7.022914 7.970623 6.588239 7.186660 8.284502 9.516799 8.202728 7.983558 9.408827 4.413402 8.183416 9.810484 9.636548 8.056143 6.878631 2.464584 7.175400 4.361543 0.000000 C19H24ClN3O 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 0 321.67579999999975 AuxInfo=1/0/N:23,10,11,7,8,20,18,21,12,13,14,15,22,24,9,6,17,16,19,1,5,4,3,2/E:(2,3)(4,5)(9,10)(11,12)/CRV:1.3,6.3,7.3,8.3,13.3,14.3,17.3,18.3,19.3,21.2/rA:48ClONNN2CCCCCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s6;s4;s7s9;s8s9;s3;s3;s2s12;s2s13;s4;s16;s16;s5s17;s17;s5s18;s19;s20;s1s22s23;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s4;s14;s14;s15;s15;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3435211 0.0872709 0.0756180 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= 19306 NPrTT= 96716 LenC2= 15825 LenP2D= 48854. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 5.05D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 278 278 278 278 278 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1436.19830156014 -1436.28695108516 -0.088649525026 -1436.49147055788 -0.204519472716 -1436.45087812033 0.040592437551 -1436.55053280133 -0.099654681005 -1436.55449633374 -0.003963532407 -1436.55483936390 -0.000343030158 -1436.55490278914 -0.000063425238 -1436.55491186811 -0.000009078974 -1436.55491704032 -0.000005172214 -1436.55492555174 -0.000008511412 -1436.55492441114 0.000001140601 -1436.55492585423 -0.000001443091 -1436.55492589219 -0.000000037964 -1436.55492589557 -0.000000003380 -1436.55492589576 -0.000000000193 -1436.55492589579 -0.000000000022 -1436.55492589580 -0.000000000014 -1436.55492590 18 1.430343930998e+03 -7.566393181030e+03 2.598121717174e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285538 IEndB= 285538 NGot= 939524096 MDV= 939343111 LenX= 939343111 LenY= 939255054 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523316 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= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.88D-14 1.00D-09 XBig12= 5.40D+02 1.51D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.88D-14 1.00D-09 XBig12= 2.13D+02 2.69D+00. 144 vectors produced by pass 2 Test12= 1.88D-14 1.00D-09 XBig12= 9.27D-01 1.46D-01. 144 vectors produced by pass 3 Test12= 1.88D-14 1.00D-09 XBig12= 6.90D-04 3.65D-03. 90 vectors produced by pass 4 Test12= 1.88D-14 1.00D-09 XBig12= 1.46D-07 3.12D-05. 8 vectors produced by pass 5 Test12= 1.88D-14 1.00D-09 XBig12= 1.83D-11 3.42D-07. 2 vectors produced by pass 6 Test12= 1.88D-14 1.00D-09 XBig12= 4.78D-15 5.57D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 676 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 244.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 302.013 -26.641 261.547 23.739 21.164 170.946 500.490 -58.171 507.047 74.874 70.689 303.436 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7299.800S 2018-01-23T00:45:42.000+01:00 -100.69998 -18.76208 -14.03267 -14.00225 -13.98367 -9.97017 -9.96814 -9.95709 -9.94594 -9.94400 -9.94314 -9.94209 -9.93294 -9.92952 -9.92769 -9.92761 -9.92657 -9.92414 -9.91780 -9.91390 -9.91232 -9.91058 -9.90658 -9.90629 -9.17900 -7.00473 -6.99109 -6.99068 -0.93717 -0.88288 -0.85517 -0.84670 -0.80402 -0.76980 -0.75340 -0.71885 -0.70524 -0.69070 -0.69042 -0.67894 -0.67101 -0.62521 -0.59687 -0.59029 -0.57708 -0.56469 -0.55820 -0.54935 -0.51672 -0.50801 -0.50386 -0.47336 -0.46825 -0.46130 -0.44342 -0.43342 -0.42589 -0.42198 -0.41864 -0.41489 -0.40897 -0.40215 -0.40024 -0.39847 -0.38801 -0.37901 -0.37622 -0.36990 -0.36379 -0.35873 -0.35422 -0.34888 -0.33883 -0.33410 -0.33206 -0.32463 -0.32268 -0.31797 -0.31721 -0.30628 -0.29950 -0.28953 -0.27946 -0.27555 -0.26606 -0.26115 -0.23528 -0.22095 -0.20702 -0.19874 -0.18607 -0.17867 -0.07758 -0.05140 -0.01499 -0.01328 0.03079 0.03775 0.04887 0.06171 0.07389 0.07871 0.08515 0.09350 0.09623 0.10049 0.10517 0.10740 0.11370 0.11866 0.12151 0.12737 0.12925 0.13148 0.13351 0.14150 0.14678 0.15388 0.15632 0.15926 0.16075 0.16218 0.16578 0.16851 0.17361 0.17723 0.17968 0.18623 0.18992 0.19147 0.19438 0.19785 0.20395 0.21183 0.21575 0.21812 0.22508 0.23277 0.23929 0.24829 0.25343 0.25539 0.26031 0.27488 0.27718 0.28196 0.28594 0.29167 0.29926 0.30099 0.30412 0.31189 0.31483 0.31884 0.32853 0.33668 0.34004 0.34195 0.34679 0.34955 0.35170 0.35274 0.35928 0.36432 0.36522 0.36992 0.37319 0.37729 0.38702 0.39433 0.39779 0.39971 0.40303 0.40825 0.40975 0.41750 0.41855 0.42963 0.44155 0.44710 0.45341 0.46083 0.46580 0.47171 0.48137 0.48924 0.49994 0.50393 0.51878 0.52559 0.53966 0.54284 0.54921 0.56056 0.56806 0.58394 0.61640 0.61869 0.63507 0.65032 0.65322 0.66429 0.66933 0.68436 0.69165 0.69983 0.70319 0.72547 0.74327 0.74621 0.75794 0.78049 0.79605 0.80958 0.82450 0.83779 0.85222 0.85998 0.87602 0.89135 0.89992 0.91298 0.92153 0.93383 0.94056 0.95448 0.95630 0.97288 0.98301 0.98810 0.99651 1.00274 1.01690 1.03056 1.04406 1.04960 1.05552 1.07203 1.08045 1.10060 1.11130 1.12334 1.12544 1.13033 1.13843 1.14599 1.14969 1.16299 1.16754 1.17990 1.19438 1.21299 1.23910 1.24510 1.26789 1.28470 1.30743 1.32296 1.35160 1.37730 1.41220 1.43096 1.47523 1.50497 1.52133 1.56001 1.65177 1.70956 5.87805 5.91202 5.91353 8.81101 22.26269 22.43944 22.47064 22.50388 22.53945 22.55211 22.57239 22.57829 22.60422 22.60976 22.61292 22.64523 22.65188 22.66098 22.67734 22.69573 22.69918 22.72640 22.77717 31.53807 31.56411 31.57272 41.52066 217.71260 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 Cl O N N N 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 -0.059938 -0.240750 -0.136006 -0.448402 -0.047471 0.086015 -0.491964 -0.490374 -0.053726 -0.491968 -0.447809 -0.331125 -0.341815 -0.332874 -0.335489 0.367636 0.264156 -0.326421 -0.031165 -0.332085 -0.390202 -0.295346 -0.276346 -0.090643 0.179161 0.205648 0.213649 0.218855 0.224787 0.233497 0.209633 0.224398 0.232022 0.201344 0.190095 0.204717 0.225327 0.189561 0.306842 0.191239 0.215108 0.216264 0.190950 0.229669 0.196292 0.233353 0.286648 0.255049 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 Cl O N N N C C C C C C C C C C C C C C C C C C C -0.059938 -0.240750 -0.136006 -0.141560 -0.047471 0.265176 -0.072668 -0.046732 0.179771 -0.057937 -0.014442 0.063688 0.073074 0.073474 0.071726 0.367636 0.264156 -0.096752 -0.031165 -0.135793 -0.156849 -0.008698 -0.021297 -0.090643 0.00000 2.14719554e+00 -9.47269567e-01 8.81437201e-01 3.02012595e+02 -2.66406095e+01 2.61547494e+02 2.37387195e+01 2.11638300e+01 1.70945543e+02 -17.6577 -3.2381 -0.0021 -0.0004 0.0016 5.0450 14.3519 27.5860 31.9215 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.6992 27.3294 31.7306 45.4561 71.2412 80.4748 114.1351 128.1057 143.4173 184.2035 191.4812 212.9248 233.3686 245.0446 252.4692 273.6203 285.3894 317.1571 346.5871 360.5387 375.6316 392.2709 393.6652 411.9538 434.4245 447.8107 457.8721 465.7774 474.8138 500.9236 503.6189 521.7683 576.2522 602.0465 616.2570 636.5722 643.0649 665.5559 742.5184 758.0652 771.4240 778.1486 806.4926 806.7475 820.3876 825.8903 834.7196 841.5197 852.6203 869.9877 896.5228 906.8518 921.1327 930.7412 931.4657 949.4415 964.8954 983.2428 1015.8803 1025.1720 1054.7305 1056.3089 1059.4208 1062.5961 1072.9601 1091.9163 1096.2230 1101.3052 1107.4747 1120.4536 1140.1073 1147.7714 1150.9244 1170.7323 1191.4573 1205.1081 1211.4991 1235.6317 1242.5150 1255.3494 1263.9473 1268.4353 1289.3460 1293.6529 1298.2749 1310.6682 1319.2285 1324.3023 1333.3535 1335.5666 1339.9389 1348.9339 1353.2850 1356.1136 1368.8730 1372.0803 1380.1085 1380.4690 1390.8337 1416.2468 1440.3653 1443.9784 1449.7022 1452.0805 1457.1687 1463.0853 1466.2645 1469.4574 1471.5003 1483.4609 1529.8577 1557.9074 1581.9678 1609.6232 2803.7263 2858.4819 2868.4966 2951.0397 2954.9832 2973.6881 2974.3372 2982.2202 2985.2447 2996.8075 3040.7064 3045.9833 3047.9802 3052.9668 3056.2495 3062.0569 3078.5107 3081.8776 3115.5522 3116.6168 3173.0683 3173.6708 3181.9932 3574.3864 6.9659 5.1201 3.1589 4.5048 5.0253 4.1662 4.9245 3.9547 4.3519 3.8540 3.5494 3.5939 1.8834 4.6286 3.8082 4.8504 3.8436 3.0845 2.5372 2.7711 2.7556 2.0332 2.0336 2.8720 2.1115 2.1981 2.9908 3.3821 3.8811 4.1128 3.2753 5.9723 7.4624 2.3230 5.2806 4.0597 3.9091 2.9237 5.0101 1.8080 3.0718 1.5043 2.9295 2.4779 1.6421 3.2731 4.7144 1.6473 2.7680 4.9159 1.5029 2.6775 1.9806 1.5371 1.3544 1.4116 2.9090 2.7022 2.4768 2.2086 1.9564 2.1964 2.3620 1.8863 2.5966 2.2602 1.6910 2.1401 2.3039 2.7785 2.3155 2.2639 1.8203 1.6701 1.1450 1.5161 1.7364 1.3827 1.4521 1.3141 1.3068 1.2258 1.4026 1.1949 1.2779 1.6075 1.5020 1.7865 1.4379 1.8722 1.4038 1.2756 1.5128 1.4364 1.4574 2.1068 1.3069 1.4865 4.2773 2.6718 2.4604 1.0810 1.0873 1.0954 1.1274 1.2823 1.3741 1.0989 1.1712 1.2005 4.6239 3.8403 6.5431 6.6339 1.0799 1.0712 1.0697 1.0668 1.0669 1.0707 1.0653 1.0658 1.0616 1.0732 1.0953 1.0973 1.0996 1.0994 1.0887 1.0904 1.0956 1.0972 1.0885 1.0899 1.0933 1.0948 1.0933 1.0757 0.0007 0.0023 0.0019 0.0055 0.0150 0.0159 0.0378 0.0382 0.0527 0.0770 0.0767 0.0960 0.0604 0.1638 0.1430 0.2140 0.1844 0.1828 0.1796 0.2122 0.2291 0.1843 0.1857 0.2872 0.2348 0.2597 0.3694 0.4323 0.5155 0.6080 0.4895 0.9580 1.4600 0.4961 1.1816 0.9692 0.9524 0.7630 1.6275 0.6121 1.0770 0.5367 1.1226 0.9502 0.6511 1.3154 1.9354 0.6873 1.1856 2.1922 0.7117 1.2973 0.9901 0.7845 0.6924 0.7497 1.5957 1.5392 1.5060 1.3676 1.2823 1.4439 1.5619 1.2549 1.7612 1.5877 1.1973 1.5294 1.6649 2.0551 1.7734 1.7572 1.4206 1.3487 0.9577 1.2972 1.5016 1.2438 1.3208 1.2201 1.2300 1.1620 1.3738 1.1782 1.2691 1.6270 1.5402 1.8460 1.5062 1.9676 1.4850 1.3675 1.6323 1.5563 1.6090 2.3369 1.4667 1.6691 4.8750 3.1574 3.0075 1.3280 1.3463 1.3609 1.4105 1.6173 1.7406 1.3981 1.4941 1.5565 6.3762 5.4916 9.6478 10.1267 5.0018 5.1567 5.1857 5.4739 5.4887 5.5785 5.5527 5.5846 5.5739 5.6789 5.9668 5.9984 6.0190 6.0374 5.9914 6.0238 6.1174 6.1400 6.2252 6.2372 6.4856 6.4972 6.5222 8.0973 0.5110 1.3926 0.3593 0.1263 0.5415 0.0144 1.2460 0.5214 0.0563 0.8251 0.2551 1.6434 2.0809 1.0016 6.1296 0.6164 2.6110 5.7474 4.0611 4.9533 3.9124 22.3750 0.4622 8.8749 45.1576 6.5428 0.4583 1.9279 8.8319 3.9178 8.5417 2.0838 9.5269 9.1669 0.7143 9.8418 7.6299 9.1657 2.6336 18.4878 23.7410 0.0703 12.8364 44.7075 16.8878 26.5797 31.5049 2.2140 19.6218 47.1546 24.9232 6.8220 13.2817 2.9291 0.0692 1.8045 7.9762 5.0751 33.4107 7.9683 18.2925 1.6615 3.2564 11.3517 13.4812 35.4412 4.4587 1.0352 14.7740 62.8432 14.5054 8.4473 15.3817 2.4004 0.7111 6.8026 11.5475 20.8904 3.7159 30.0224 23.6880 6.1307 12.3922 3.0144 4.2569 5.0573 2.0027 2.5589 5.1857 33.4284 3.5617 6.1199 29.8324 36.9870 1.9231 3.8172 0.7208 35.0861 76.8482 8.2683 51.8728 2.1965 4.5465 17.7005 28.5801 30.4564 39.1548 11.3487 14.8542 14.4371 112.9621 196.5071 364.4368 80.4430 57.9333 45.7972 134.9681 30.0027 98.7501 14.5274 15.6271 18.1073 26.8153 68.1216 26.7348 15.8288 22.4656 118.4355 62.1733 13.4877 44.5222 35.1181 17.5686 30.8322 23.7166 5.7462 0.7966 35.1262 17 8 7 7 7 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 0.18 0.08 -0.04 -0.22 0.14 -0.03 -0.11 0.00 0.00 0.02 -0.10 0.06 0.05 0.04 -0.05 -0.03 -0.05 0.01 0.00 -0.10 0.03 -0.04 -0.08 0.02 0.01 -0.11 0.04 0.03 -0.12 0.02 -0.01 -0.10 0.03 -0.12 0.08 -0.01 -0.12 0.02 0.00 -0.21 0.12 -0.02 -0.21 0.06 -0.02 0.03 -0.06 0.03 0.06 -0.03 0.02 0.00 -0.04 0.01 0.07 0.02 -0.02 0.09 -0.04 0.04 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