Gaussian 09 GINC-KIMIK2020 CBGUSER 000241798 EM64L-G09RevD.01 19-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 257.1430609999999 0 1 AuxInfo=1/0/N:16,17,10,11,18,19,14,15,12,13,8,9,6,7,5,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)/CRV:18.1,19.4/rA:47P4O1NNNCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s4;s3s6;s4s7;s6;s7;s5;s5;s12;s13;s10;s11;s14;s15s18;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10084.inp" -scrdir="/scratch/" chk=000241798.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 000241798 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 31 16 14 14 14 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 30.9737634 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 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 1 0 2 2 2 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 (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 1 1 1 1 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 2 3 4 5 6 8 7 9 12 13 8 10 20 9 11 21 22 23 24 25 16 26 27 17 28 29 14 30 31 15 32 33 18 34 35 19 36 37 38 39 40 41 42 43 19 44 45 46 47 1.4971 1.769 1.7645 1.7443 1.5022 1.4951 1.5004 1.4946 1.4972 1.4931 1.5196 1.5166 1.1078 1.52 1.5174 1.1052 1.095 1.0945 1.0949 1.0945 1.5258 1.1105 1.1089 1.5257 1.1108 1.1083 1.5381 1.1201 1.1163 1.5416 1.1151 1.1125 1.5339 1.1086 1.1076 1.5325 1.1065 1.1089 1.0954 1.0974 1.0968 1.095 1.0989 1.0961 1.5352 1.1085 1.1066 1.107 1.1078 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 1 1 1 12 3 3 8 8 10 4 4 9 9 11 3 3 6 6 22 4 4 7 7 24 6 6 6 16 16 26 7 7 7 17 17 28 5 5 5 14 14 30 5 5 5 15 15 32 12 12 12 18 18 34 13 13 13 19 19 36 10 10 10 38 38 39 11 11 11 41 41 42 14 14 14 19 19 44 15 15 15 18 18 46 1 1 1 1 1 1 3 3 4 4 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 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 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 3 4 5 4 5 5 6 8 7 9 12 13 13 10 20 10 20 20 11 21 11 21 21 22 23 22 23 23 24 25 24 25 25 16 26 27 26 27 27 17 28 29 28 29 29 14 30 31 30 31 31 15 32 33 32 33 33 18 34 35 34 35 35 19 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 19 44 45 44 45 45 18 46 47 46 47 47 113.5937 113.4023 114.2859 103.7493 104.9494 105.863 117.4951 120.0211 119.3028 122.3215 111.5634 115.1023 116.6699 115.8186 119.5194 120.6389 118.732 112.8769 115.7669 119.7382 120.6524 118.9082 112.6577 114.4322 122.0089 120.5289 120.8253 110.7746 114.3711 122.0071 120.487 121.0248 110.7297 111.2047 110.3821 108.9101 109.7819 110.3958 106.0353 111.1049 110.2243 109.0678 109.7177 110.4965 106.108 113.9094 106.2592 112.846 109.0242 107.6725 106.8548 108.8403 111.2502 112.1655 108.3731 110.3768 105.7528 114.1243 107.8187 109.7904 109.4286 109.8186 105.4838 113.39 108.9525 109.0625 109.5147 109.5287 106.1343 111.2867 111.2132 111.8603 107.6307 107.5519 107.0725 111.3501 111.0595 111.9704 107.6009 107.6792 106.9517 112.5422 109.677 109.4039 109.6442 109.2199 106.1497 112.8466 109.9227 109.0422 109.8697 109.1968 105.707 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 4 5 5 2 2 3 3 5 5 2 2 3 3 4 4 1 1 1 1 1 1 1 1 1 1 1 13 13 13 1 1 1 12 12 12 10 10 20 20 3 3 3 8 8 8 20 20 20 11 11 21 21 4 4 4 9 9 9 21 21 21 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 12 12 12 34 34 34 35 35 35 13 13 13 36 36 36 37 37 37 14 14 14 44 44 44 45 45 45 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 4 4 4 4 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 7 7 7 7 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 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 8 8 7 7 9 9 12 12 12 12 12 12 13 13 13 13 13 13 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 6 8 6 8 6 8 7 9 7 9 7 9 12 13 12 13 12 13 10 20 22 23 11 21 24 25 14 30 31 14 30 31 15 32 33 15 32 33 22 23 22 23 16 26 27 16 26 27 16 26 27 24 25 24 25 17 28 29 17 28 29 17 28 29 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 18 34 35 18 34 35 18 34 35 19 36 37 19 36 37 19 36 37 19 44 45 19 44 45 19 44 45 18 46 47 18 46 47 18 46 47 15 46 47 15 46 47 15 46 47 -10.2767 -80.8887 -133.8546 155.5334 115.2544 44.6424 -29.7835 -102.1542 93.9194 21.5487 -155.861 131.7683 -35.5256 -171.4239 -160.6229 63.4788 90.0105 -45.8877 137.3593 -3.0155 -140.8174 -2.7952 135.2228 -4.9871 -139.4992 -1.6484 -171.0452 68.9073 -47.8755 -35.8939 -155.9414 87.2757 -134.5788 -15.2359 102.9911 91.8307 -148.8264 -30.5994 1.4673 -144.7771 148.6058 2.3614 -98.3471 23.7539 139.7793 -166.4785 -44.3775 71.648 44.6142 166.7152 -77.2594 1.4938 -144.9575 148.5066 2.0554 -100.5742 21.2693 137.3849 -168.6951 -46.8516 69.264 42.4006 164.2441 -79.6403 178.1807 58.1867 -61.4856 55.7323 -64.2617 176.066 -60.8137 179.1924 59.5201 175.4248 55.5295 -63.9585 53.2866 -66.6087 173.9033 -63.3688 176.7358 57.2479 -45.3209 -167.1085 78.4553 73.1571 -48.6305 -163.0667 -171.2644 66.9479 -47.4883 -79.6572 158.1106 42.6731 159.2211 36.9889 -78.4486 43.8466 -78.3856 166.1769 89.7145 -32.6289 -148.6782 -149.3887 88.2679 -27.7815 -34.0465 -156.39 87.5607 58.8727 -64.1519 -179.6016 -179.2081 57.7673 -57.6824 -63.1984 173.777 58.3272 -71.5392 51.5149 167.0227 50.8228 173.8769 -70.6154 166.749 -70.1969 45.3108 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 279 282 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 47 47 47 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= 15225 NPrTT= 74402 LenC2= 13757 LenP2D= 42231. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 2.44D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 279 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00160 0.00269 0.00337 0.00381 0.00435 0.00464 0.00516 0.00588 0.00699 0.00999 0.01395 0.02042 0.02130 0.02306 0.02431 0.02608 0.02926 0.03324 0.03558 0.03619 0.03716 0.03764 0.03966 0.04131 0.04312 0.04403 0.04592 0.04695 0.04719 0.04883 0.04937 0.05001 0.05146 0.05482 0.05528 0.05551 0.05573 0.05640 0.05674 0.05795 0.06142 0.07142 0.07334 0.08246 0.08308 0.08341 0.08445 0.08791 0.08814 0.08848 0.08988 0.09281 0.09503 0.09746 0.10237 0.11262 0.11649 0.11739 0.12111 0.12177 0.12256 0.12434 0.12626 0.12926 0.13370 0.14896 0.14971 0.15767 0.15978 0.16000 0.16027 0.16040 0.16148 0.16308 0.16661 0.16833 0.17630 0.18231 0.19449 0.20420 0.21489 0.22147 0.22832 0.23610 0.25029 0.26264 0.26795 0.27568 0.28053 0.28433 0.28602 0.28650 0.29054 0.29207 0.29541 0.29857 0.30134 0.30406 0.30780 0.31291 0.31573 0.31764 0.31968 0.32082 0.32256 0.32496 0.32591 0.32663 0.32748 0.32785 0.32817 0.32826 0.32847 0.32864 0.32893 0.32927 0.32967 0.33004 0.33122 0.33235 0.33247 0.33878 0.33909 0.34114 0.34156 0.34183 0.34225 0.34257 0.34302 0.34331 0.34623 0.35546 0.38714 0.62285 RFO step: Lambda=-1.35207769D-07. 1 2 3 0.00207858 0.00000173 0.00000000 0.00000137 0.00000085 0.00000085 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 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 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 3.04861 3.38783 3.39970 3.26117 2.87488 2.87292 2.87842 2.87650 2.79755 2.79968 2.86618 2.87081 2.08076 2.86369 2.87073 2.08128 2.06973 2.07479 2.06944 2.07482 2.91966 2.09047 2.09556 2.91922 2.09068 2.09544 2.93227 2.08925 2.10265 2.92607 2.08972 2.09682 2.92852 2.09435 2.09506 2.92262 2.09831 2.08984 2.08804 2.08742 2.09160 2.08818 2.08770 2.09082 2.93249 2.09493 2.09413 2.09934 2.09568 2.02832 2.02497 1.97742 1.73318 1.83731 1.83427 2.06873 2.03179 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2.09045 2.09555 2.91921 2.09068 2.09547 2.93222 2.08926 2.10269 2.92618 2.08972 2.09683 2.92849 2.09435 2.09506 2.92264 2.09831 2.08989 2.08806 2.08744 2.09158 2.08819 2.08774 2.09084 2.93249 2.09493 2.09412 2.09932 2.09569 2.02858 2.02470 1.97747 1.73348 1.83693 1.83430 2.06860 2.03172 2.03538 2.04091 2.07663 2.10567 2.09985 2.01457 2.02333 2.14895 2.00437 2.01897 2.01884 2.01758 2.14583 2.00617 2.02006 1.98963 2.04873 2.09080 2.04629 2.02926 1.99060 2.05206 2.09397 2.03909 2.02940 1.95184 1.89683 1.89859 1.91664 1.92585 1.87208 1.95464 1.89849 1.89716 1.91825 1.92186 1.87133 1.98491 1.86521 1.92846 1.92244 1.89194 1.86748 1.97807 1.89161 1.88754 1.90276 1.93338 1.86682 2.01196 1.86304 1.91651 1.92425 1.89183 1.84956 2.01567 1.88858 1.86525 1.90003 1.92503 1.86311 1.94138 1.92067 1.93933 1.89367 1.88132 1.88578 1.94226 1.92361 1.94002 1.88928 1.88268 1.88403 1.97369 1.91786 1.89793 1.92097 1.88785 1.86178 2.01666 1.90987 1.88856 1.88380 1.90492 1.85334 0.76403 -0.42886 -1.42086 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0.91919 3.06300 -1.21314 2.94702 -1.19235 0.81469 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000014 0.006739 0.002079 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.170402e-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 1 1 1 1 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 2 3 4 5 6 8 7 9 12 13 8 10 20 9 11 21 22 23 24 25 16 26 27 17 28 29 14 30 31 15 32 33 18 34 35 19 36 37 38 39 40 41 42 43 19 44 45 46 47 1.6133 1.7928 1.799 1.7257 1.5213 1.5203 1.5232 1.5222 1.4804 1.4815 1.5167 1.5192 1.1011 1.5154 1.5191 1.1014 1.0953 1.0979 1.0951 1.0979 1.545 1.1062 1.1089 1.5448 1.1063 1.1089 1.5517 1.1056 1.1127 1.5484 1.1058 1.1096 1.5497 1.1083 1.1087 1.5466 1.1104 1.1059 1.1049 1.1046 1.1068 1.105 1.1048 1.1064 1.5518 1.1086 1.1082 1.1109 1.109 -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 = -0.0001|-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 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 2 2 2 3 3 4 1 1 1 1 1 1 12 3 3 8 8 10 4 4 9 9 11 3 3 6 6 22 4 4 7 7 24 6 6 6 16 16 26 7 7 7 17 17 28 5 5 5 14 14 30 5 5 5 15 15 32 12 12 12 18 18 34 13 13 13 19 19 36 10 10 10 38 38 39 11 11 11 41 41 42 14 14 14 19 19 44 15 15 15 18 18 46 1 1 1 1 1 1 3 3 4 4 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 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 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 3 4 5 4 5 5 6 8 7 9 12 13 13 10 20 10 20 20 11 21 11 21 21 22 23 22 23 23 24 25 24 25 25 16 26 27 26 27 27 17 28 29 28 29 29 14 30 31 30 31 31 15 32 33 32 33 33 18 34 35 34 35 35 19 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 19 44 45 44 45 45 18 46 47 46 47 47 116.2141 116.0221 113.298 99.304 105.2699 105.0961 118.5297 116.413 116.6149 116.9152 118.985 120.6497 120.3082 115.4199 115.9279 123.1341 114.8408 115.6761 115.6607 115.6114 122.9284 114.9582 115.7404 114.0005 117.3822 119.8016 117.2351 116.2698 114.0638 117.5565 119.9843 116.8179 116.2858 111.8285 108.6891 108.7856 109.8125 110.342 107.2574 111.992 108.769 108.699 109.9077 110.1155 107.2258 113.7325 106.8621 110.4847 110.1451 108.4065 107.004 113.3364 108.3882 108.1377 109.0287 110.7624 106.9668 115.2719 106.7514 109.8092 110.2446 108.395 105.975 115.4741 108.2164 106.8761 108.8629 110.3017 106.7454 111.2343 110.0424 111.1178 108.5062 107.7917 108.0395 111.2831 110.2116 111.1546 108.2483 107.8683 107.9521 113.0942 109.8833 108.7391 110.066 108.1556 106.6752 115.5571 109.4216 108.2106 107.9319 109.1362 106.1877 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 4 4 5 5 2 2 3 3 5 5 2 2 3 3 4 4 1 1 1 1 1 1 1 1 1 1 1 13 13 13 1 1 1 12 12 12 10 10 20 20 3 3 3 8 8 8 20 20 20 11 11 21 21 4 4 4 9 9 9 21 21 21 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 12 12 12 34 34 34 35 35 35 13 13 13 36 36 36 37 37 37 14 14 14 44 44 44 45 45 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 4 4 4 4 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 7 7 7 7 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 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 8 8 7 7 9 9 12 12 12 12 12 12 13 13 13 13 13 13 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 6 8 6 8 6 8 7 9 7 9 7 9 12 13 12 13 12 13 10 20 22 23 11 21 24 25 14 30 31 14 30 31 15 32 33 15 32 33 22 23 22 23 16 26 27 16 26 27 16 26 27 24 25 24 25 17 28 29 17 28 29 17 28 29 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 18 34 35 18 34 35 18 34 35 19 36 37 19 36 37 19 36 37 19 44 45 19 44 45 19 44 45 18 46 47 18 46 47 18 46 47 15 46 47 15 46 47 15 46 43.7255 -24.6308 -81.4579 -149.8141 169.9823 101.6261 38.786 -28.9543 164.1025 96.3622 -87.1978 -154.9381 -6.196 176.5438 -134.2283 48.5115 121.4586 -55.8017 139.2322 -0.6284 -139.0319 1.885 138.1271 -1.7452 -141.4107 -0.1422 140.7232 18.9625 -97.1054 -42.007 -163.7677 80.1644 -93.9246 27.2477 142.8737 88.8515 -149.9763 -34.3503 0.235 -150.0432 150.9672 0.6891 -79.5164 41.8788 158.3573 -149.0428 -27.6476 88.8308 60.4468 -178.158 -61.6796 0.6442 -149.1903 151.3518 1.5174 -81.5536 40.121 156.5582 -151.2348 -29.5602 86.877 58.2664 179.941 -63.6218 178.2934 58.0132 -61.6081 57.5494 -62.7309 177.6478 -60.4766 179.2432 59.6219 179.0441 58.9435 -60.7028 58.0256 -62.0749 178.2788 -59.8828 -179.9833 60.3704 -38.6168 -161.4167 84.1326 81.3035 -41.4965 -155.9472 -161.9293 75.2708 -39.1799 -67.1157 170.6212 55.9879 172.0732 49.8101 -64.8232 54.6295 -67.6336 177.7331 86.7063 -36.7196 -153.137 -152.3747 84.1994 -32.218 -36.7937 -160.2196 83.363 51.3166 -70.7208 173.9901 173.234 51.1965 -64.0926 -69.9562 168.0063 52.7172 -70.688 52.142 167.131 52.6371 175.4671 -69.5439 168.8226 -68.3474 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 257.1430609999999 AuxInfo=1/0/N:16,17,10,11,18,19,14,15,12,13,8,9,6,7,5,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)/CRV:18.1,19.4/rA:47P4O1NNNCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s4;s3s6;s4s7;s6;s7;s5;s5;s12;s13;s10;s11;s14;s15s18;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.497147 0.000000 1.768971 2.736923 0.000000 1.764478 2.730075 2.779631 0.000000 1.744251 2.726160 2.786322 2.799695 0.000000 2.799913 3.071543 1.502199 4.022800 3.874799 0.000000 2.820601 3.169946 3.673358 1.500352 4.169823 4.591508 0.000000 2.830385 3.564626 1.495105 4.156263 3.195966 1.519580 5.144243 0.000000 2.857814 3.766713 3.068387 1.494567 4.059203 4.196372 1.519962 4.530426 0.000000 4.044112 4.312769 2.557587 4.868844 5.253610 1.516629 5.149872 2.637858 4.577380 0.000000 4.044994 4.276831 5.119186 2.555940 5.088699 6.090014 1.517380 6.570178 2.639019 6.658389 0.000000 2.683985 3.029521 4.113056 3.539961 1.497236 5.023005 4.698451 4.503690 4.992480 6.465035 5.296692 0.000000 2.735208 4.037312 3.273677 3.113443 1.493076 4.601510 4.612534 3.650487 4.097732 5.782152 5.416024 2.545150 0.000000 4.091712 4.558798 5.321205 4.774284 2.544472 6.279351 6.016766 5.491821 6.181274 7.726410 6.450860 1.538142 2.916552 0.000000 3.913578 5.099398 4.048132 4.595713 2.468256 5.141807 6.092599 3.846044 5.474049 6.314605 6.954765 3.336859 1.541572 3.181737 0.000000 4.503455 4.425914 3.438619 5.068040 6.012965 2.510452 4.898208 3.928349 4.621982 1.525831 6.317995 7.056019 6.686676 8.457996 7.451972 0.000000 4.516434 4.280093 5.866713 3.456940 5.492152 6.660529 2.509491 7.227668 3.932070 7.365634 1.525734 5.321759 6.109814 6.485847 7.618599 6.906324 0.000000 4.677597 5.275455 5.475501 5.614864 2.970199 6.315885 6.986143 5.247122 6.897619 7.746144 7.624348 2.578259 3.073174 1.533916 2.555834 8.704149 7.806384 0.000000 4.890925 5.851071 5.357789 5.593536 3.192082 6.367817 7.068845 5.106853 6.665622 7.653645 7.746731 3.395600 2.569155 2.552530 1.532459 8.747088 8.208745 1.535230 0.000000 2.928650 2.639719 2.263547 4.329691 4.048527 1.107778 4.755547 2.270401 4.707909 2.198549 6.192233 4.924172 5.067363 6.255805 5.643108 2.691489 6.511488 6.384787 6.694327 0.000000 2.971035 2.846975 3.718282 2.262171 4.553102 4.286282 1.105158 5.128512 2.270620 4.764152 2.194497 5.033182 5.254048 6.474320 6.660342 4.259806 2.671093 7.414197 7.641011 4.259509 0.000000 3.705824 4.605010 2.188278 4.782346 3.903506 2.280024 5.803131 1.094971 4.940774 2.871722 7.220603 5.298340 3.979514 6.119426 3.925276 4.332987 8.028376 5.699818 5.286855 3.193843 5.883313 0.000000 3.021750 3.593778 2.273316 4.573253 2.906725 2.282872 5.672626 1.094486 5.231208 3.568113 7.015992 4.024587 3.528674 4.869338 3.468906 4.781500 7.516103 4.465333 4.501164 2.613430 5.663361 1.801947 0.000000 3.718978 4.756864 3.883145 2.187055 4.616077 5.111304 2.279894 5.260627 1.094948 5.413091 2.872105 5.535898 4.319975 6.544426 5.668497 5.528112 4.339138 7.253920 6.844038 5.717625 3.192755 5.512924 5.961475 0.000000 3.070339 3.940410 2.662758 2.272821 4.407147 3.576046 2.285412 4.059648 1.094506 3.673590 3.571394 5.522710 4.480225 6.755282 5.684487 3.737134 4.780779 7.294189 7.010270 4.219989 2.618713 4.366168 4.923889 1.801457 0.000000 4.268238 4.856216 2.622382 4.799638 5.389534 2.169452 5.139824 2.831630 4.268017 1.110498 6.617600 6.729700 5.634139 7.911606 6.157082 2.169861 7.528538 7.900992 7.597998 3.105020 4.947659 2.726911 3.895749 4.932001 3.267884 0.000000 4.911815 5.101364 3.390787 5.897819 5.945023 2.149378 6.239496 2.995144 5.664791 1.108875 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7.826625 8.957676 7.039882 7.394793 3.077364 2.384949 4.088685 2.547997 1.770235 0.000000 4.506058 5.923688 4.095718 5.002229 3.457809 5.461265 6.182950 4.931040 6.479363 5.798969 6.508263 4.391184 2.169205 4.185544 1.110375 6.178893 6.033444 3.551952 2.176069 6.317310 6.568743 4.716799 5.556928 6.868886 7.038501 5.157879 6.783997 6.368537 7.612676 5.217458 4.980435 2.423238 2.568071 5.260855 4.044955 0.000000 3.335106 4.608362 2.607282 4.288125 2.719093 3.936088 5.624164 3.194658 5.653675 4.490130 6.347821 3.772923 2.148206 3.813774 1.105894 5.188868 6.184106 2.966327 2.191299 4.810023 5.908082 2.995121 3.807421 6.159066 5.978934 3.941323 5.397284 6.307922 7.418933 4.281930 4.639634 2.498884 3.083976 4.807361 4.155437 1.778631 0.000000 5.476698 6.421896 4.236807 4.921172 6.635378 3.500518 6.087399 4.787104 4.875459 2.201040 6.725395 8.041733 6.524046 8.962365 6.637534 1.104943 7.719339 8.531040 8.026773 3.895836 6.918254 4.992331 5.707194 4.356829 5.120500 2.525219 2.553150 6.068878 7.405528 8.125047 8.593002 5.721582 7.478921 9.857137 9.405145 6.689258 5.848618 0.000000 3.919794 5.054353 2.983349 3.191039 5.005890 2.776260 4.430700 4.006461 3.405571 2.185643 5.066767 6.428304 4.911826 7.430924 5.286809 1.104615 5.972464 7.189498 6.729752 3.183802 5.289206 4.429005 4.878563 3.042530 3.862816 2.540397 3.106050 4.481019 5.849087 6.596442 6.893293 4.065976 5.822444 8.344721 7.817366 5.426901 4.645711 1.793289 0.000000 4.579471 5.214712 3.751214 3.958632 6.038686 2.821966 4.907066 4.329051 3.502066 2.200992 5.757303 7.319784 6.294552 8.455065 6.715227 1.106826 6.935416 8.252954 8.043042 2.714201 5.632641 4.903522 5.003825 3.049938 3.533309 3.110156 2.546936 5.291162 6.302952 7.234809 7.791321 5.564263 7.237264 9.241101 8.995474 7.015892 5.963395 1.786994 1.789541 0.000000 5.471240 6.306744 6.691486 4.265503 5.123696 7.702328 3.502659 8.116734 4.794149 8.309996 2.201506 5.562551 4.978511 6.611605 6.451108 7.636368 1.105017 7.602305 7.386603 7.677271 3.885037 8.803062 8.360941 5.004243 5.704107 8.532661 9.325661 2.530288 2.546457 6.204720 4.843139 4.527893 4.552061 7.289783 6.279263 6.593865 6.972644 8.331998 6.635053 7.657760 0.000000 3.929112 4.962851 5.106796 3.031019 3.386049 6.276763 2.789081 6.509885 4.036398 6.977993 2.187717 3.984014 3.201339 5.021398 4.700851 6.550031 1.104766 5.884393 5.655450 6.387351 3.175923 7.136401 6.772543 4.464974 4.902547 7.105924 8.025573 2.539972 3.105472 4.714364 3.463888 2.830571 2.874528 5.812598 4.778400 4.948520 5.213469 7.325129 5.549859 6.722198 1.790561 0.000000 4.556101 5.053554 6.095795 3.774800 4.187039 7.132352 2.818032 7.357833 4.325697 8.032924 2.200942 4.283479 4.512285 5.466899 6.053487 7.620774 1.106415 6.638747 6.773595 6.993381 2.694253 8.134378 7.384946 4.903142 4.987806 8.335202 8.996130 3.111050 2.548360 4.767713 3.438352 4.375693 4.134405 5.976532 5.299362 6.484851 6.535684 8.489029 6.726441 7.570993 1.787591 1.788340 0.000000 3.738577 4.125262 3.828082 5.354090 2.853745 4.993842 6.305027 3.712878 6.570536 6.102899 7.276131 2.722953 3.334198 2.190695 2.832746 7.062578 6.945486 1.108589 2.194898 5.518250 6.088229 3.709370 3.507810 7.408793 6.562831 5.834579 6.787969 7.634552 8.205519 2.816286 3.796275 4.260463 3.873049 2.699280 3.072531 3.868903 2.755092 7.919497 6.678409 7.571794 7.874440 6.126238 6.849528 0.000000 5.298640 5.680568 5.507223 6.776642 4.038657 6.739007 7.598068 5.454370 8.081967 7.769142 8.377472 3.506119 4.187665 2.175552 3.537512 8.690847 7.756586 1.108166 2.169755 7.289537 7.324500 5.312587 5.254629 8.925424 8.156186 7.387935 8.473550 8.778884 9.304090 3.817403 4.330751 5.247411 4.317275 2.361484 2.653375 4.336614 3.869026 9.496631 8.224562 9.256729 8.569661 6.889270 7.566357 1.778209 0.000000 5.272973 6.266234 5.392011 6.206796 3.722317 6.841350 7.092014 5.912091 7.701292 7.564808 7.480750 3.772154 2.958236 2.749261 2.183734 8.152482 6.669263 2.168828 1.110922 7.547727 7.117967 5.741042 6.134091 8.347601 8.108818 7.032038 8.472586 7.669024 8.505249 4.634932 4.318403 3.881303 2.770073 3.600197 2.357681 2.448988 3.096442 8.819045 7.451739 8.859870 7.264198 5.637330 6.742271 3.093185 2.533462 0.000000 5.284025 6.228590 4.878818 6.452941 4.124589 6.136281 7.591807 5.023865 7.875198 6.749425 8.221252 4.420831 3.541459 3.522555 2.166515 7.598606 7.695007 2.183177 1.108988 6.970627 7.667232 4.576045 5.317126 8.486460 8.146568 6.091414 7.523957 8.318325 9.278244 5.002490 5.271942 4.334566 3.879535 4.290135 3.649297 2.513706 2.458841 8.199729 7.092768 8.388370 8.400892 6.663914 7.846642 2.586448 2.408772 1.775085 0.000000 0.3692967 0.2936268 0.2056796 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 243 243 245 245 245 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 15225 NPrTT= 74402 LenC2= 13923 LenP2D= 42869. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 2.42D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 244 245 246 246 246 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1129.12497434778 -1129.01261882509 0.112355522695 -1129.47584511191 -0.463226286826 -1129.65158846369 -0.175743351776 -1129.72680891572 -0.075220452030 -1129.72989869453 -0.003089778810 -1129.73066377715 -0.000765082619 -1129.73070805015 -0.000044273005 -1129.73071310557 -0.000005055415 -1129.73075266059 -0.000039555024 -1129.73075070244 0.000001958148 -1129.73075357903 -0.000002876591 -1129.73075356691 0.000000012127 -1129.73075361287 -0.000000045969 -1129.73075361423 -0.000000001352 -1129.73075361438 -0.000000000152 -1129.73075361438 -0.000000000004 -1129.73075361 17 1.125339795507e+03 -6.173777527523e+03 2.154697139034e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916105. IVT= 215240 IEndB= 215240 NGot= 939524096 MDV= 414898552 LenX= 414898552 LenY= 414833595 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.49147025e-02 -4.01375894e-01 8.67536430e-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 15 8 7 7 7 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 -0.018148194 -0.028615918 0.081296154 0.020575203 0.030220061 -0.102319986 -0.003831350 0.001210117 0.004560068 -0.001407316 -0.001377707 -0.000714967 -0.005891021 0.012504135 0.008826819 0.006510436 -0.013265973 0.000536032 0.005108664 0.009482712 0.010069000 0.001963796 -0.011801751 0.000763552 0.006682975 0.004421183 0.010053608 0.000611242 -0.005122719 0.004482163 -0.001099209 0.001811913 0.006120486 -0.000761181 -0.000041710 -0.016366426 0.002506302 -0.008595706 0.004180758 -0.000664148 0.004505025 -0.002055903 0.000789296 -0.002950764 0.008492492 0.005065671 0.003056291 -0.000325949 -0.004069391 0.002909296 -0.004251987 -0.005842735 -0.004695184 -0.003276712 -0.003007928 -0.009334711 0.000819256 -0.007271146 0.001375952 0.005779977 -0.003031961 -0.006874327 0.002466910 0.004630584 0.000249868 0.002383074 -0.002310426 0.007664994 -0.005112729 -0.002735392 0.004472514 0.000446554 -0.001388876 -0.004292969 -0.008264992 -0.003299011 0.000066125 -0.002480969 0.000466659 0.000292475 -0.001634776 0.002802755 -0.003472871 -0.001143721 0.001338085 0.000758524 -0.001033103 -0.001722150 0.003801174 0.007699656 0.002673361 -0.001863218 0.001391075 -0.001378614 0.001485749 -0.007917623 0.002681754 -0.000324516 -0.001770364 0.003103727 0.001585683 -0.000620447 -0.001003292 -0.000866945 0.000296471 -0.001402950 -0.000097591 0.002767828 0.000567454 0.002854096 0.000275891 0.006240014 -0.000453732 0.002079252 -0.002180614 0.005019833 0.002151759 -0.000265283 -0.000722709 -0.005932775 -0.002356832 0.006463725 0.000651203 -0.003142860 -0.002867442 -0.001540199 0.005726585 0.000363335 -0.003075006 -0.000147455 0.000052577 0.000112670 -0.001289886 0.000176930 0.000677458 -0.000808856 0.002063998 0.000142663 0.000413514 -0.001229821 0.000315804 0.102319986 0.012571309 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1129.76163582149 -1129.76166744977 -0.000031628281 -1129.76166690060 0.000000549167 -1129.76166762833 -0.000000727729 -1129.76166763745 -0.000000009115 -1129.76166765085 -0.000000013407 -1129.76166765169 -0.000000000839 -1129.76166765169 0.000000000004 -1129.76166765166 0.000000000031 -1129.76166765 9 1.124612214676e+03 -6.200366770277e+03 2.168469628824e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916105. IVT= 215240 IEndB= 215240 NGot= 939524096 MDV= 414898552 LenX= 414898552 LenY= 414833595 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -76.461766 -18.716122 -14.007397 -14.007184 -13.999100 -9.939542 -9.937944 -9.930522 -9.929568 -9.919429 -9.918292 -9.897970 -9.897447 -9.888453 -9.884314 -9.884098 -9.882538 -9.879853 -9.878868 -6.433260 -4.649833 -4.649081 -4.648670 -0.900215 -0.873633 -0.850181 -0.820198 -0.712978 -0.698032 -0.694564 -0.690168 -0.649419 -0.603520 -0.593305 -0.590787 -0.572819 -0.566595 -0.534302 -0.516302 -0.509347 -0.498651 -0.487668 -0.467571 -0.453571 -0.424140 -0.414860 -0.408772 -0.398455 -0.390045 -0.387776 -0.385402 -0.374944 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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 -76.46177 -18.71612 -14.00740 -14.00718 -13.99910 -9.93954 -9.93794 -9.93052 -9.92957 -9.91943 -9.91829 -9.89797 -9.89745 -9.88845 -9.88431 -9.88410 -9.88254 -9.87985 -9.87887 -6.43326 -4.64983 -4.64908 -4.64867 -0.90022 -0.87363 -0.85018 -0.82020 -0.71298 -0.69803 -0.69456 -0.69017 -0.64942 -0.60352 -0.59330 -0.59079 -0.57282 -0.56660 -0.53430 -0.51630 -0.50935 -0.49865 -0.48767 -0.46757 -0.45357 -0.42414 -0.41486 -0.40877 -0.39845 -0.39005 -0.38778 -0.38540 -0.37494 -0.36225 -0.35917 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1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 0.74224 1.22732 0.95435 1.02605 1.02171 0.30702 1.82947 1.82998 1.83061 0.16577 0.16562 0.16449 0.55820 0.56502 0.58181 0.28857 0.34643 0.16636 1.13269 0.85909 0.95776 1.01751 1.18929 1.18560 0.94115 0.49482 0.50606 0.35959 1.15988 0.83022 0.85865 0.95777 0.92890 0.88448 1.07601 0.19273 0.15995 0.39709 1.15990 0.83021 0.85994 0.95632 0.90741 0.88581 1.08938 0.19028 0.14320 0.42744 1.15919 0.83122 0.79293 0.80930 0.91664 1.22445 0.93195 0.19411 0.51784 0.15145 1.17438 0.81411 0.75270 0.51731 0.80926 0.87281 0.90518 -0.01739 0.11492 0.05265 1.17438 0.81411 0.75148 0.52319 0.88461 0.78016 0.92384 0.08495 -0.01280 0.08324 1.17432 0.81425 0.74819 0.62628 0.88276 0.84037 0.91217 0.12602 0.14435 0.22192 1.17432 0.81425 0.74868 0.62571 0.83445 0.85846 0.94205 0.08827 0.14503 0.24065 1.17429 0.81424 0.72885 0.62473 0.89615 0.88557 0.88197 0.12326 0.14150 0.12432 1.17429 0.81424 0.72857 0.62653 0.87960 0.89224 0.89214 0.10438 0.13897 0.14900 1.17435 0.81423 0.73238 0.61716 0.81634 0.91851 0.88442 0.03635 0.17293 0.17032 1.17435 0.81422 0.73314 0.63247 0.95131 0.90533 0.76515 0.17224 0.10907 0.08843 1.17432 0.81421 0.72582 0.62214 0.87114 0.86149 0.91813 0.15095 0.07774 0.18713 1.17431 0.81417 0.72517 0.62967 0.88874 0.86325 0.90318 0.11715 0.10426 0.14800 1.17425 0.81440 0.72499 0.69070 0.91190 0.88831 0.90398 0.21587 0.16298 0.19592 1.17425 0.81437 0.72475 0.69369 0.86284 0.92516 0.91510 0.13384 0.23115 0.21625 1.17431 0.81426 0.72316 0.63873 0.92126 0.86338 0.86611 0.14017 0.10539 0.10015 1.17433 0.81425 0.72530 0.61865 0.87714 0.90952 0.85898 0.14149 0.18408 0.09032 0.51415 0.23324 0.51246 0.22179 0.51387 0.24839 0.50789 0.22231 0.51367 0.25068 0.50932 0.23142 0.51164 0.27943 0.51132 0.28962 0.51152 0.27770 0.51105 0.28958 0.51048 0.23248 0.51605 0.27995 0.51328 0.23969 0.51410 0.28932 0.51356 0.27437 0.51526 0.29163 0.51298 0.29948 0.51176 0.24702 0.51105 0.27602 0.50817 0.24398 0.51136 0.28939 0.51097 0.27397 0.51113 0.24695 0.51077 0.28152 0.51176 0.28787 0.51523 0.30017 0.51403 0.30348 0.51498 0.28570 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 P O N N N 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 1.228984 -0.643582 -0.445679 -0.449888 -0.529071 0.004066 -0.007158 -0.490627 -0.471871 -0.394886 -0.399970 -0.336976 -0.345712 -0.403069 -0.367904 -0.683312 -0.691397 -0.346905 -0.394061 0.252604 0.265750 0.237734 0.269797 0.235649 0.259265 0.208925 0.199062 0.210778 0.199365 0.257040 0.203999 0.247032 0.196576 0.212070 0.193108 0.187538 0.241215 0.212928 0.247849 0.199247 0.215068 0.241918 0.207712 0.200368 0.184604 0.182498 0.199319 0.00000 6.53061657e-02 3.36687016e-02 6.56544168e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1660 0.0856 1.6688 1.6792 -114.6086 -115.4803 -134.8628 -0.7453 -0.2305 1.8913 7.0420 6.1703 -13.2122 -0.7453 -0.2305 1.8913 14.6392 -4.5845 83.5803 12.2024 -4.5351 8.5861 -6.9969 -7.4910 13.4320 0.4202 -3947.9459 -3011.3139 -1102.6742 -103.8500 -21.1996 -86.0083 -33.7320 -8.2296 -24.4817 -1175.8226 -819.6490 -680.2675 -14.3807 -1.5982 -36.8425 0 -1129.7616677 3.013E-9 2.309E-5 5.235524,4.5874479,-9.8229719,-0.5541097,-0.1713741,1.406152 C01 [X(C14H28N3O1P1)] 0.0653062 0.0336687 0.6565442 @ 0.000082971 -0.000035755 -0.000016897 -0.000010710 0.000008752 0.000024959 -0.000111155 -0.000000792 0.000041937 0.000055753 0.000017241 -0.000076162 -0.000038819 -0.000010500 0.000051502 0.000039078 -0.000025944 -0.000006561 0.000026681 0.000066045 0.000033750 0.000029568 0.000018093 -0.000044742 -0.000102460 -0.000035935 -0.000047040 -0.000001440 0.000002828 -0.000006380 -0.000013113 -0.000014574 -0.000017656 -0.000002431 0.000006966 -0.000021853 -0.000007273 0.000031341 -0.000021143 -0.000006288 -0.000014878 0.000023443 -0.000014092 -0.000023042 0.000008077 0.000007250 0.000005238 -0.000019467 0.000016367 0.000015275 -0.000005205 -0.000010863 0.000005596 0.000003390 -0.000010477 -0.000007160 0.000026099 0.000001434 -0.000002138 0.000004972 -0.000000349 -0.000014015 0.000000515 0.000002871 -0.000009378 0.000016902 -0.000014529 -0.000006030 0.000005247 0.000010713 0.000002187 0.000018647 0.000009118 0.000002200 0.000006996 -0.000005788 0.000012425 -0.000005576 -0.000005319 -0.000007285 -0.000013491 0.000003796 0.000006255 -0.000013525 0.000010062 0.000003679 -0.000006684 0.000005804 0.000002340 0.000005083 0.000001545 -0.000001644 0.000007013 0.000011684 0.000011707 0.000002407 0.000017011 0.000016422 0.000004487 -0.000005683 -0.000001013 0.000009885 -0.000002955 -0.000006126 0.000019182 0.000007003 0.000013620 0.000000060 0.000012632 -0.000013033 -0.000008566 0.000006969 -0.000006669 -0.000005120 0.000016674 -0.000004642 0.000007164 -0.000000813 -0.000007854 -0.000014884 0.000006116 0.000001618 -0.000000180 -0.000005800 -0.000008334 0.000000391 -0.000000736 -0.000004720 -0.000007462 -0.000012260 -0.000002463 0.000012318 -0.000003665 0.000008691 -0.000001361 0.000001375 0.000001600 0.000008998 0.000004542 0.000003808 0.000016529 257.1430609999999 AuxInfo=1/0/N:16,17,10,11,18,19,14,15,12,13,8,9,6,7,5,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)/CRV:18.1,19.4/rA:47P4O1NNNCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s4;s3s6;s4s7;s6;s7;s5;s5;s12;s13;s10;s11;s14;s15s18;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000241798 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C14H28N3OP)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 257.1430609999999 0 1 AuxInfo=1/0/N:16,17,10,11,18,19,14,15,12,13,8,9,6,7,5,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)/CRV:18.1,19.4/rA:47P4O1NNNCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s4;s3s6;s4s7;s6;s7;s5;s5;s12;s13;s10;s11;s14;s15s18;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1332.inp" -scrdir="/scratch/" chk=000241798-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 000241798 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 31 16 14 14 14 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 30.9737634 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 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 1 0 2 2 2 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 (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| 0.000448 0.000121 0.078778 0.025269 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.622400e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1777.5232838333 254 580 254 78 78 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 47 47 47 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 0 257.1430609999999 AuxInfo=1/0/N:16,17,10,11,18,19,14,15,12,13,8,9,6,7,5,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)/CRV:18.1,19.4/rA:47P4O1NNNCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s4;s3s6;s4s7;s6;s7;s5;s5;s12;s13;s10;s11;s14;s15s18;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.613257 0.000000 1.792760 2.893388 0.000000 1.799045 2.895817 2.737412 0.000000 1.725737 2.789808 2.796744 2.798551 0.000000 2.851955 3.395731 1.521319 3.482933 4.217155 0.000000 2.830538 3.324050 4.159155 1.523194 3.605386 4.775474 0.000000 2.819587 3.238660 1.520284 4.099020 3.753161 1.516718 5.392629 0.000000 2.834227 3.273214 3.636114 1.522179 4.164699 3.796056 1.515400 4.751597 0.000000 4.100715 4.857031 2.570289 4.282388 5.324444 1.519167 5.626956 2.669682 4.498027 0.000000 4.082165 4.772012 5.289878 2.575251 4.435288 6.007754 1.519126 6.659155 2.665889 6.649404 0.000000 2.765096 3.090458 4.036227 3.939476 1.480400 5.344028 4.331063 4.665176 5.117529 6.598736 5.129820 0.000000 2.789242 4.161579 3.227398 3.294343 1.481528 4.736179 4.253223 4.349293 4.811187 5.501785 4.697597 2.569079 0.000000 4.033218 4.411171 4.889772 5.292886 2.539363 6.255104 5.816568 5.297823 6.572735 7.427980 6.495557 1.551691 3.015083 0.000000 3.655554 4.956668 3.406314 4.466471 2.531788 4.850658 5.634184 4.159674 5.943330 5.451612 6.165480 3.414502 1.548410 3.264133 0.000000 4.427681 5.322632 3.282085 3.948439 5.689606 2.537796 5.143481 3.916189 3.914652 1.545016 5.932069 7.058041 5.740977 8.049119 5.975817 0.000000 4.417758 5.204197 5.740017 3.310783 4.151914 6.755836 2.540018 7.122150 3.924049 7.481474 1.544784 4.606752 4.214673 5.778628 5.740626 6.930050 0.000000 4.252620 4.789745 4.519920 5.681993 2.953591 5.832717 6.539093 4.659415 7.012710 6.873199 7.320430 2.619636 3.126305 1.549703 2.621224 7.702716 6.761939 0.000000 4.547901 5.518779 4.474415 5.663956 3.188329 5.869786 6.688702 4.858686 7.118575 6.622025 7.271492 3.425413 2.617152 2.587714 1.546585 7.335552 6.670643 1.551810 0.000000 2.918237 3.017518 2.234203 3.421490 4.529499 1.101092 4.450860 2.217207 3.331397 2.229307 5.795934 5.515790 5.286192 6.601484 5.632939 2.871668 6.699136 6.380111 6.604441 0.000000 2.872171 2.882768 4.480812 2.232365 3.548105 5.121002 1.101364 5.529060 2.217643 6.187361 2.230245 3.908964 4.490091 5.447446 5.879775 5.909710 2.859457 6.328446 6.722445 4.694999 0.000000 3.693346 4.248803 2.205761 4.936180 4.298247 2.269633 6.312915 1.095253 5.704780 2.909284 7.488232 5.203448 4.626020 5.558380 4.059139 4.300478 7.852642 4.633528 4.650415 3.151357 6.500415 0.000000 2.892631 2.759225 2.247688 4.416269 3.822732 2.242784 5.504800 1.097934 4.964770 3.583748 6.879160 4.416932 4.720675 5.065589 4.644573 4.774827 7.309778 4.546330 5.090413 2.481882 5.424284 1.862659 0.000000 3.718382 4.306155 4.166553 2.208095 4.996068 4.145747 2.270334 5.315992 1.095103 4.485693 2.906900 6.069220 5.411050 7.476868 6.480565 3.551819 4.312544 7.837834 7.780259 3.744830 3.153881 6.188585 5.683396 0.000000 2.913592 2.829034 3.694524 2.251413 4.464084 3.568591 2.236789 4.501129 1.097949 4.449483 3.574633 5.263781 5.351653 6.733635 6.380123 4.102356 4.773378 7.137790 7.433737 2.830895 2.475685 5.537936 4.531436 1.862706 0.000000 4.414867 5.370882 2.688119 4.711892 5.329442 2.146767 6.167572 2.767267 5.213180 1.106229 7.088130 6.638678 5.263181 7.269441 4.940779 2.183899 7.745273 6.539319 6.097123 3.112476 6.751100 2.612807 3.823853 5.217208 5.296127 0.000000 4.961560 5.466906 3.474068 5.228380 6.263889 2.150016 6.484995 3.159049 5.247011 1.108921 7.571490 7.454950 6.536064 8.263824 6.411954 2.192703 8.481101 7.645155 7.482290 2.576190 6.983495 3.305573 3.921236 5.203446 5.024912 1.783618 0.000000 4.401491 5.322042 5.273311 2.684678 4.822368 5.915117 2.147851 6.714209 2.771467 6.308909 1.106343 5.748982 4.826402 7.040142 6.181712 5.403879 2.185005 7.693380 7.442942 5.804724 3.114236 7.466641 7.098564 2.623252 3.826404 6.700189 7.249191 0.000000 4.939860 5.374110 6.206870 3.472269 5.394887 6.783361 2.148815 7.508239 3.139545 7.428230 1.108861 5.943082 5.765993 7.350742 7.248990 6.632300 2.189554 8.268210 8.310802 6.429889 2.588014 8.396518 7.652983 3.279655 3.895321 7.964135 8.278624 1.783300 0.000000 2.707929 2.440169 4.036458 4.115640 2.088877 5.127769 4.434252 4.399908 5.057097 6.519770 5.468868 1.105581 3.442412 2.193559 4.166041 7.086441 5.178114 3.054571 4.133200 5.140844 3.838283 5.048709 3.912797 6.088540 4.970204 6.685087 7.261063 6.157503 6.176675 0.000000 3.328248 3.588664 4.820991 4.083224 2.140687 6.107037 4.107199 5.608873 5.173400 7.334670 4.677162 1.112677 3.019589 2.176263 4.138170 7.607658 3.945066 3.531122 4.208572 6.177146 3.588810 6.215711 5.371275 6.116760 5.411880 7.436502 8.227584 5.422406 5.393218 1.783213 0.000000 2.807134 4.359125 3.064905 2.733560 2.109837 4.460082 3.801519 4.422753 4.232230 5.014060 4.107266 3.420567 1.105831 4.089112 2.176462 4.998372 3.827446 4.179502 3.543996 5.011516 4.299247 4.749048 4.964651 4.654401 4.928741 4.812590 6.101611 4.022468 5.212443 4.190133 3.734106 0.000000 3.624733 4.852854 4.309803 3.934748 2.109409 5.810992 4.587233 5.421009 5.420927 6.579428 4.757867 2.673142 1.109590 2.913672 2.201562 6.718979 3.924433 3.368305 2.853940 6.297180 4.748723 5.697058 5.709837 6.021943 6.032014 6.341695 7.625858 4.969083 5.782249 3.725036 2.780137 1.780501 0.000000 4.737037 4.769544 5.692834 6.075417 3.431482 6.953689 6.446452 5.924269 7.234155 8.220859 7.177145 2.151126 4.096256 1.108283 4.333330 8.905716 6.451162 2.195104 3.494307 7.198200 5.913529 6.214217 5.508171 8.204243 7.278775 8.121813 8.987511 7.828850 7.937466 2.371599 2.571077 5.149035 3.953872 0.000000 4.668790 5.243622 5.534790 5.651910 3.000360 6.983429 6.098652 6.125088 7.005887 8.050332 6.528972 2.191538 3.035304 1.108657 3.345930 8.542652 5.588234 2.171415 2.651516 7.378274 5.807085 6.338962 6.016680 7.844233 7.313143 7.826624 8.957676 7.039883 7.394793 3.077363 2.384950 4.088685 2.547997 1.770236 0.000000 4.506057 5.923688 4.095717 5.002229 3.457809 5.461264 6.182950 4.931040 6.479362 5.798969 6.508262 4.391184 2.169205 4.185544 1.110376 6.178893 6.033444 3.551952 2.176069 6.317310 6.568742 4.716799 5.556927 6.868886 7.038501 5.157879 6.783996 6.368537 7.612675 5.217457 4.980435 2.423238 2.568071 5.260855 4.044955 0.000000 3.335107 4.608363 2.607282 4.288125 2.719093 3.936087 5.624164 3.194658 5.653675 4.490131 6.347820 3.772923 2.148206 3.813774 1.105894 5.188869 6.184106 2.966327 2.191299 4.810023 5.908082 2.995122 3.807420 6.159066 5.978934 3.941323 5.397284 6.307922 7.418933 4.281930 4.639634 2.498885 3.083976 4.807361 4.155437 1.778631 0.000000 5.476698 6.421896 4.236808 4.921172 6.635378 3.500519 6.087399 4.787105 4.875460 2.201040 6.725394 8.041733 6.524046 8.962366 6.637535 1.104943 7.719339 8.531040 8.026773 3.895837 6.918254 4.992332 5.707194 4.356829 5.120501 2.525219 2.553150 6.068878 7.405528 8.125047 8.593003 5.721582 7.478921 9.857137 9.405145 6.689258 5.848619 0.000000 3.919794 5.054353 2.983349 3.191038 5.005890 2.776260 4.430699 4.006461 3.405571 2.185643 5.066766 6.428304 4.911825 7.430923 5.286809 1.104615 5.972464 7.189498 6.729752 3.183802 5.289206 4.429006 4.878562 3.042530 3.862816 2.540397 3.106050 4.481019 5.849086 6.596441 6.893293 4.065976 5.822444 8.344721 7.817366 5.426900 4.645711 1.793290 0.000000 4.579471 5.214712 3.751214 3.958632 6.038685 2.821965 4.907066 4.329050 3.502066 2.200991 5.757303 7.319784 6.294551 8.455065 6.715227 1.106826 6.935416 8.252954 8.043042 2.714202 5.632641 4.903522 5.003824 3.049939 3.533309 3.110155 2.546936 5.291163 6.302952 7.234809 7.791322 5.564263 7.237265 9.241102 8.995473 7.015892 5.963395 1.786994 1.789542 0.000000 5.471240 6.306744 6.691486 4.265503 5.123696 7.702327 3.502660 8.116735 4.794149 8.309996 2.201506 5.562551 4.978510 6.611605 6.451107 7.636368 1.105017 7.602305 7.386603 7.677271 3.885037 8.803062 8.360941 5.004243 5.704107 8.532660 9.325661 2.530288 2.546457 6.204720 4.843139 4.527893 4.552060 7.289784 6.279263 6.593864 6.972644 8.331997 6.635052 7.657760 0.000000 3.929112 4.962851 5.106796 3.031020 3.386048 6.276762 2.789082 6.509885 4.036398 6.977993 2.187717 3.984014 3.201338 5.021398 4.700851 6.550032 1.104766 5.884392 5.655450 6.387351 3.175923 7.136401 6.772542 4.464975 4.902548 7.105924 8.025573 2.539973 3.105472 4.714364 3.463888 2.830571 2.874527 5.812597 4.778399 4.948520 5.213469 7.325129 5.549859 6.722199 1.790561 0.000000 4.556101 5.053554 6.095794 3.774799 4.187039 7.132351 2.818032 7.357833 4.325697 8.032924 2.200942 4.283479 4.512285 5.466899 6.053487 7.620774 1.106414 6.638747 6.773595 6.993381 2.694252 8.134378 7.384945 4.903142 4.987805 8.335202 8.996130 3.111050 2.548360 4.767713 3.438351 4.375692 4.134405 5.976532 5.299362 6.484851 6.535684 8.489029 6.726440 7.570993 1.787591 1.788340 0.000000 3.738577 4.125262 3.828082 5.354090 2.853745 4.993842 6.305026 3.712878 6.570535 6.102899 7.276131 2.722953 3.334199 2.190695 2.832746 7.062578 6.945486 1.108590 2.194898 5.518249 6.088228 3.709370 3.507810 7.408793 6.562831 5.834579 6.787969 7.634553 8.205518 2.816285 3.796276 4.260463 3.873050 2.699281 3.072531 3.868903 2.755093 7.919497 6.678409 7.571794 7.874440 6.126238 6.849528 0.000000 5.298640 5.680568 5.507222 6.776642 4.038657 6.739007 7.598068 5.454370 8.081967 7.769142 8.377471 3.506118 4.187666 2.175552 3.537512 8.690848 7.756586 1.108166 2.169755 7.289537 7.324499 5.312587 5.254629 8.925424 8.156185 7.387935 8.473550 8.778885 9.304089 3.817401 4.330751 5.247411 4.317276 2.361484 2.653374 4.336614 3.869026 9.496632 8.224562 9.256729 8.569661 6.889269 7.566357 1.778209 0.000000 5.272973 6.266235 5.392011 6.206796 3.722318 6.841349 7.092013 5.912091 7.701292 7.564809 7.480749 3.772154 2.958236 2.749261 2.183734 8.152483 6.669263 2.168828 1.110923 7.547726 7.117967 5.741043 6.134091 8.347601 8.108818 7.032038 8.472586 7.669025 8.505248 4.634931 4.318402 3.881302 2.770073 3.600197 2.357680 2.448988 3.096442 8.819045 7.451739 8.859870 7.264198 5.637330 6.742270 3.093186 2.533462 0.000000 5.284025 6.228590 4.878819 6.452941 4.124589 6.136281 7.591807 5.023865 7.875199 6.749426 8.221252 4.420830 3.541459 3.522555 2.166515 7.598607 7.695007 2.183178 1.108988 6.970627 7.667232 4.576045 5.317125 8.486460 8.146568 6.091414 7.523957 8.318326 9.278244 5.002489 5.271942 4.334566 3.879535 4.290135 3.649297 2.513707 2.458841 8.199730 7.092769 8.388370 8.400892 6.663913 7.846642 2.586448 2.408772 1.775085 0.000000 C14H28N3OP 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 0 257.1430609999999 AuxInfo=1/0/N:16,17,10,11,18,19,14,15,12,13,8,9,6,7,5,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)/CRV:18.1,19.4/rA:47P4O1NNNCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s4;s3s6;s4s7;s6;s7;s5;s5;s12;s13;s10;s11;s14;s15s18;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3692967 0.2936268 0.2056796 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= 15225 NPrTT= 74402 LenC2= 13923 LenP2D= 42869. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 2.42D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 246 246 246 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1129.17066192571 -1128.95153632026 0.219125605447 -1129.37154313661 -0.420006816354 -1128.45848134497 0.913061791639 -1129.72737846925 -1.268897124281 -1129.75810550834 -0.030727039083 -1129.76157462055 -0.003469112215 -1129.76184244419 -0.000267823639 -1129.76188391148 -0.000041467293 -1129.76188571224 -0.000001800760 -1129.76169427417 0.000191438070 -1129.76169497727 -0.000000703098 -1129.76169466440 0.000000312870 -1129.76169518889 -0.000000524488 -1129.76169522492 -0.000000036031 -1129.76169522590 -0.000000000982 -1129.76169522614 -0.000000000235 -1129.76169522618 -0.000000000041 -1129.76169522620 -0.000000000018 -1129.76169523 19 1.124612005252e+03 -6.200366075716e+03 2.168469091405e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532916533. IVT= 215668 IEndB= 215668 NGot= 939524096 MDV= 414898124 LenX= 414898124 LenY= 414833167 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523368 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532714471. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.37D-14 1.00D-09 XBig12= 2.04D+02 4.31D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.37D-14 1.00D-09 XBig12= 6.85D+01 2.20D+00. 141 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 1.18D-01 6.68D-02. 141 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 2.62D-05 3.57D-04. 64 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 1.75D-09 2.49D-06. 4 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 8.27D-14 4.39D-08. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 632 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 214.924 1.258 203.661 2.026 0.036 163.994 323.670 5.787 314.900 -1.460 0.899 313.252 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5008.200S 2018-01-19T04:50:25.000+01:00 -76.46180 -18.71615 -14.00744 -14.00716 -13.99915 -9.93955 -9.93793 -9.93051 -9.92958 -9.91943 -9.91830 -9.89796 -9.89745 -9.88846 -9.88431 -9.88408 -9.88253 -9.87985 -9.87886 -6.43328 -4.64985 -4.64910 -4.64869 -0.90022 -0.87363 -0.85019 -0.82021 -0.71297 -0.69803 -0.69456 -0.69017 -0.64942 -0.60353 -0.59330 -0.59079 -0.57282 -0.56660 -0.53431 -0.51630 -0.50935 -0.49865 -0.48767 -0.46758 -0.45357 -0.42415 -0.41486 -0.40877 -0.39845 -0.39004 -0.38778 -0.38540 -0.37495 -0.36225 -0.35917 -0.35785 -0.34718 -0.34233 -0.33925 -0.33269 -0.32217 -0.31771 -0.31538 -0.30511 -0.30339 -0.29993 -0.29329 -0.28989 -0.28420 -0.27772 -0.27494 -0.27225 -0.26878 -0.26455 -0.23569 -0.22919 -0.20396 -0.19300 -0.17936 -0.00327 0.03851 0.04028 0.04608 0.05726 0.06728 0.07839 0.08581 0.09408 0.09846 0.10086 0.10446 0.10934 0.11440 0.11949 0.12144 0.12279 0.13052 0.13495 0.13977 0.14177 0.14427 0.14474 0.15428 0.15925 0.16281 0.16832 0.16982 0.17675 0.17839 0.18263 0.18397 0.18900 0.19367 0.19976 0.20056 0.20311 0.20584 0.21043 0.21559 0.21968 0.22202 0.23810 0.23880 0.24228 0.24975 0.25290 0.26098 0.27260 0.27531 0.28026 0.28254 0.28902 0.29433 0.29806 0.30498 0.31107 0.31504 0.32051 0.32902 0.33557 0.33946 0.34700 0.35342 0.35700 0.35944 0.36624 0.37229 0.37757 0.38250 0.38544 0.40101 0.40336 0.42378 0.42576 0.44292 0.44647 0.44832 0.45513 0.46134 0.46861 0.48317 0.48665 0.49089 0.50764 0.51311 0.52397 0.53041 0.53990 0.56737 0.59383 0.60225 0.61021 0.64087 0.66130 0.67339 0.68700 0.71464 0.72766 0.76824 0.78171 0.79600 0.79736 0.83461 0.84286 0.86565 0.87426 0.88411 0.89098 0.90384 0.91038 0.93110 0.94775 0.96079 0.97458 0.98156 0.99278 1.00336 1.00646 1.02673 1.04366 1.05012 1.06285 1.07204 1.08127 1.08872 1.09899 1.10498 1.11999 1.12536 1.13838 1.14470 1.14646 1.16559 1.17620 1.19104 1.19418 1.19755 1.20994 1.21630 1.25216 1.27593 1.28312 1.30249 1.34284 1.37882 1.38557 1.40077 1.41245 1.42945 1.50130 1.52194 1.69714 4.79375 4.79674 4.85639 6.37356 22.44680 22.44922 22.48532 22.56104 22.56974 22.57511 22.59999 22.62696 22.63255 22.66260 22.66331 22.66682 22.68000 22.70311 31.49339 31.50823 31.54732 41.55157 166.75913 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 P O N N N 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 1.228025 -0.643339 -0.445598 -0.449606 -0.528767 0.004048 -0.007194 -0.490603 -0.472015 -0.394887 -0.399956 -0.337233 -0.345483 -0.403321 -0.368194 -0.683312 -0.691403 -0.346588 -0.393830 0.252599 0.265888 0.237747 0.269842 0.235642 0.259289 0.208950 0.199049 0.210777 0.199352 0.257146 0.204075 0.247040 0.196540 0.212112 0.193143 0.187549 0.241275 0.212929 0.247855 0.199228 0.215071 0.241915 0.207723 0.200301 0.184551 0.182412 0.199255 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 P O N N N C C C C C C C C C C C C C C 1.228025 -0.643339 -0.445598 -0.449606 -0.528767 0.256647 0.258694 0.016985 0.022917 0.013112 0.010174 0.123988 0.098096 0.001933 0.060630 -0.023299 -0.026693 0.038264 -0.012163 0.00000 -8.51189190e-02 4.11678396e-02 -6.53741530e-01 2.14923952e+02 1.25796126e+00 2.03661037e+02 2.02640261e+00 3.58306284e-02 1.63993901e+02 -28.4573 -13.7185 -0.0009 0.0009 0.0009 1.3835 15.5034 26.6832 35.3725 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -20.7473 26.0374 35.1816 41.6247 54.1117 75.5695 88.3102 93.1223 96.2694 124.4712 140.8858 158.4608 184.1110 192.3216 208.3067 228.0968 233.2738 258.9514 277.5141 300.7529 311.0510 321.2650 332.8458 340.5034 379.7508 392.3797 403.7132 411.3917 440.0957 479.9196 491.4940 520.6450 573.8332 615.8960 676.0577 729.1246 742.4548 757.7682 802.3193 803.9196 804.9312 834.1328 835.9986 838.4728 876.6845 882.5932 905.6803 910.3396 919.8424 955.4745 956.9426 969.6365 986.4816 1002.5449 1019.3615 1022.7721 1045.0561 1046.6958 1048.5900 1057.8494 1089.2400 1092.4693 1102.4931 1107.9558 1116.9075 1126.0175 1131.0909 1132.2916 1168.7413 1171.3878 1173.3613 1185.0767 1215.7901 1232.5772 1236.2701 1238.6377 1260.0402 1263.2090 1264.2178 1283.2916 1308.8708 1309.9711 1317.2375 1329.6685 1336.6624 1348.9645 1350.9813 1360.1458 1375.9558 1383.8107 1383.9423 1397.4397 1397.6361 1450.1287 1455.0248 1455.1533 1456.0939 1457.2860 1460.7621 1461.5086 1466.3978 1477.0790 1477.1952 1478.3526 1485.1086 1488.1113 1488.6465 2926.4096 2951.5945 2965.4955 2970.1940 2973.4843 2976.3912 2977.2414 2978.6121 2982.1814 2982.6245 3009.8308 3019.9190 3030.3714 3037.0996 3038.4447 3040.3358 3044.4797 3054.1353 3063.3802 3065.1490 3066.8787 3068.3534 3076.4300 3076.9085 3084.9522 3088.1838 3176.8920 3177.2206 3.3986 3.4481 3.2803 3.5625 3.6804 3.3352 3.0655 2.5908 2.4303 2.5282 2.9140 3.1544 2.9274 2.9241 3.7952 1.2438 1.2308 3.1228 2.7830 2.7588 2.6678 2.6396 3.4571 2.8246 3.0996 3.0105 3.0152 2.6246 3.2218 3.3147 1.6657 3.5454 3.8615 6.2279 3.1654 2.8292 2.6040 2.2708 1.3049 1.5533 1.3221 2.7998 2.0604 2.4637 1.8799 1.9472 2.7465 4.8268 4.3336 1.2028 1.2063 2.2389 6.1542 1.8636 1.3132 1.4864 2.0697 1.8316 1.7288 2.0614 1.5656 1.5959 1.9191 1.3251 1.3265 2.2131 1.4438 1.4282 1.9778 1.8888 1.7016 1.7787 1.5478 1.7355 1.3281 1.7530 1.3698 1.2057 1.2122 1.1829 1.3444 1.3419 1.3517 1.3625 1.3035 1.3670 1.3454 1.3683 1.3040 1.3827 1.4453 1.6030 1.5368 1.1907 1.0786 1.1098 1.1203 1.1003 1.0811 1.0824 1.0925 1.0441 1.0441 1.0747 1.0696 1.0710 1.0611 1.0686 1.0616 1.0634 1.0617 1.0638 1.0654 1.0371 1.0379 1.0591 1.0607 1.0982 1.0963 1.1010 1.0976 1.0973 1.0976 1.0957 1.0982 1.0695 1.0720 1.0752 1.0757 1.0965 1.0970 1.1004 1.1010 1.1177 1.1177 0.0009 0.0014 0.0024 0.0036 0.0063 0.0112 0.0141 0.0132 0.0133 0.0231 0.0341 0.0467 0.0585 0.0637 0.0970 0.0381 0.0395 0.1234 0.1263 0.1470 0.1521 0.1605 0.2257 0.1930 0.2634 0.2731 0.2895 0.2617 0.3677 0.4498 0.2371 0.5662 0.7492 1.3919 0.8524 0.8862 0.8457 0.7682 0.4949 0.5915 0.5047 1.1478 0.8484 1.0205 0.8513 0.8937 1.3273 2.3568 2.1603 0.6469 0.6509 1.2402 3.5286 1.1036 0.8040 0.9161 1.3318 1.1823 1.1199 1.3591 1.0944 1.1222 1.3744 0.9584 0.9749 1.6533 1.0883 1.0789 1.5918 1.5270 1.3803 1.4718 1.3479 1.5534 1.1959 1.5846 1.2813 1.1336 1.1415 1.1477 1.3569 1.3567 1.3819 1.4193 1.3722 1.4656 1.4468 1.4914 1.4546 1.5600 1.6310 1.8444 1.7687 1.4753 1.3454 1.3846 1.3995 1.3767 1.3592 1.3622 1.3842 1.3422 1.3423 1.3839 1.3899 1.3974 1.3854 5.3918 5.4492 5.5097 5.5183 5.5416 5.5610 5.4161 5.4256 5.5495 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