Gaussian 09 GINC-KIMIK2032 CBGUSER 000273817 EM64L-G09RevD.01 12-Mar-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 212.16259999999988 0 1 AuxInfo=1/0/N:17,16,14,15,12,13,9,10,7,8,6,11,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:12.3,17.1/rA:41O1NNCCCCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s3s4s5;s4;s4;s5;s5;s1s2s5;s7;s8;s9;s10;s12s13;s14s15;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30730.inp" -scrdir="/scratch/" chk=000273817.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 000273817 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 16 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 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 (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 1 2 2 2 3 3 3 4 4 4 5 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 11 4 11 27 6 40 41 6 7 8 6 9 10 11 18 12 19 20 13 21 22 14 23 24 15 25 26 16 28 29 16 30 31 17 32 33 17 34 35 36 37 38 39 1.2136 1.4874 1.4006 1.0087 1.4742 1.0163 1.0153 1.5871 1.5456 1.5427 1.5709 1.5384 1.5422 1.5488 1.1258 1.5336 1.1101 1.1056 1.5341 1.1068 1.1079 1.5344 1.106 1.1098 1.5348 1.1093 1.108 1.5339 1.1073 1.1067 1.5338 1.1072 1.1073 1.5341 1.1132 1.1043 1.5348 1.1044 1.1111 1.1069 1.1064 1.106 1.1058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 11 6 6 40 2 2 2 6 6 7 6 6 6 9 9 10 3 3 3 4 4 5 4 4 4 12 12 19 4 4 4 13 13 21 5 5 5 14 14 23 5 5 5 15 15 25 1 1 2 7 7 7 16 16 28 8 8 8 16 16 30 9 9 9 17 17 32 10 10 10 17 17 34 12 12 12 13 13 36 14 14 14 15 15 38 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 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 11 27 27 40 41 41 6 7 8 7 8 8 9 10 11 10 11 11 4 5 18 5 18 18 12 19 20 19 20 20 13 21 22 21 22 22 14 23 24 23 24 24 15 25 26 25 26 26 2 5 5 16 28 29 28 29 29 16 30 31 30 31 31 17 32 33 32 33 33 17 34 35 34 35 35 13 36 37 36 37 37 15 38 39 38 39 39 114.6945 121.142 123.9916 110.6808 112.2457 107.4752 101.1445 110.3962 110.8533 112.6997 110.7532 110.659 110.3416 113.3872 102.6404 110.6682 111.3419 108.2013 116.9572 113.6451 105.8294 105.3775 107.1925 107.3438 111.9702 109.5576 109.8245 109.9183 108.8695 106.5507 112.5921 108.9799 110.0464 109.5658 109.3886 106.0561 112.0236 110.4083 108.3509 109.5312 110.0518 106.3086 111.6253 109.0027 110.1745 108.8248 110.2178 106.8604 121.9059 129.7784 108.315 111.1924 110.0653 109.6644 110.0699 109.9958 105.7089 111.8258 109.4888 109.9549 109.8781 109.8608 105.6463 111.5257 109.1642 109.8899 109.2884 110.3505 106.484 110.8515 109.9515 109.8071 110.3843 109.3093 106.4362 111.2 109.8633 109.9559 109.8526 109.9067 105.9273 110.3684 110.1326 109.8973 110.1422 109.9278 106.2934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 11 11 11 27 27 27 4 4 27 27 40 40 40 41 41 41 2 2 2 7 7 7 8 8 8 2 2 2 6 6 6 8 8 8 2 2 2 6 6 6 7 7 7 9 9 9 10 10 10 11 11 11 6 6 6 10 10 10 11 11 11 6 6 6 9 9 9 11 11 11 6 6 9 9 10 10 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 7 7 7 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 9 9 9 32 32 32 33 33 33 10 10 10 34 34 34 35 35 35 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 10 10 10 10 10 10 10 10 10 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 4 4 4 4 4 4 11 11 11 11 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 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 6 7 8 6 7 8 1 5 1 5 4 5 18 4 5 18 3 5 18 3 5 18 3 5 18 12 19 20 12 19 20 12 19 20 13 21 22 13 21 22 13 21 22 3 4 18 3 4 18 3 4 18 14 23 24 14 23 24 14 23 24 15 25 26 15 25 26 15 25 26 1 2 1 2 1 2 16 28 29 16 28 29 16 28 29 16 30 31 16 30 31 16 30 31 17 32 33 17 32 33 17 32 33 17 34 35 17 34 35 17 34 35 13 36 37 13 36 37 13 36 37 12 36 37 12 36 37 12 36 37 15 38 39 15 38 39 15 38 39 14 38 39 14 38 39 14 38 39 -17.7695 101.7603 -135.2543 166.8125 -73.6577 49.3277 -178.4859 1.2338 -3.2162 176.5036 55.1653 178.3568 -64.1018 -64.9133 58.2782 175.8195 154.0416 26.7018 -87.4232 36.1735 -91.1663 154.7087 -88.4006 144.2596 30.1346 69.1856 -53.034 -169.7404 -178.5388 59.2416 -57.4648 -53.9131 -176.1327 67.1609 -70.1977 168.0203 52.1179 178.3621 56.58 -59.3223 52.6357 -69.1463 174.9513 85.5307 -145.1488 -31.1291 -39.2516 90.0689 -155.9115 -155.7235 -26.403 87.6167 -179.7823 57.8542 -58.1913 -53.4604 -175.8239 68.1305 66.9252 -55.4383 -171.4839 179.1188 58.8777 -58.0807 54.5128 -65.7283 177.3134 -67.7289 172.03 55.0717 -164.1465 16.1631 -46.1052 134.2044 75.7231 -103.9673 56.0263 -66.2132 177.8981 178.0397 55.8001 -60.0885 -65.5981 172.1623 56.2737 -53.5166 -175.5403 68.8108 67.9326 -54.0911 -169.74 -176.2023 61.774 -53.8749 54.9448 -65.919 177.6457 177.8065 56.9426 -59.4927 -65.6641 173.472 57.0367 -56.8501 -179.18 64.0323 63.4954 -58.8346 -175.6223 -179.6259 58.0442 -58.7435 -55.8578 65.9736 -177.8209 66.3791 -171.7895 -55.584 -177.5367 -55.7053 60.5002 54.5885 -67.2492 176.5801 176.3886 54.5509 -61.6198 -67.7927 170.3696 54.1989 -56.2637 65.5613 -177.6649 64.5276 -173.6474 -56.8736 -178.7004 -56.8753 59.8985 57.1601 -64.6592 178.5432 179.2377 57.4183 -59.3793 -64.0162 174.1644 57.3669 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 246 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 41 41 41 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= 11325 NPrTT= 56374 LenC2= 10596 LenP2D= 35078. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.31D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00335 0.00468 0.00471 0.00485 0.00502 0.00554 0.00594 0.00630 0.00690 0.00983 0.01411 0.01802 0.01809 0.01967 0.02121 0.02374 0.03580 0.03658 0.03710 0.03808 0.03841 0.04068 0.04145 0.04214 0.04257 0.04425 0.04742 0.04758 0.04814 0.04846 0.04918 0.05000 0.05349 0.05435 0.05456 0.05640 0.05754 0.05811 0.06227 0.06300 0.06484 0.07685 0.07895 0.07950 0.07995 0.08018 0.08076 0.08087 0.08100 0.08157 0.08281 0.08284 0.08381 0.08511 0.08580 0.09944 0.10517 0.11102 0.11981 0.12036 0.12075 0.12213 0.12277 0.14683 0.15167 0.15760 0.15824 0.15964 0.16254 0.16796 0.17414 0.20686 0.20835 0.23490 0.24708 0.25696 0.26227 0.27063 0.27091 0.27502 0.27586 0.27768 0.27997 0.28562 0.28735 0.28829 0.28944 0.29148 0.29600 0.31161 0.32281 0.32325 0.32514 0.32627 0.32692 0.32739 0.32830 0.32890 0.32901 0.32913 0.32939 0.32948 0.32952 0.32982 0.33000 0.33028 0.33046 0.33126 0.33188 0.33209 0.33800 0.34073 0.41020 0.44905 0.45478 0.46328 0.79628 RFO step: Lambda=-4.61321372D-07. 1 2 0.00088637 0.00000076 0.00000090 0.00000076 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 2.39417 2.79776 2.62200 1.93082 2.75790 1.92947 1.93049 3.01244 2.94172 2.93513 2.97890 2.94187 2.95319 2.91920 2.09660 2.92391 2.09071 2.09648 2.92478 2.09836 2.09264 2.92282 2.09516 2.09796 2.92320 2.09599 2.09401 2.92274 2.09713 2.09167 2.92396 2.09185 2.09855 2.92099 2.08915 2.09386 2.92055 2.09369 2.09086 2.09735 2.09166 2.09932 2.09228 2.03367 2.15148 2.09712 2.02483 2.02956 1.98060 1.74983 1.94684 1.93785 1.98458 1.93751 1.90393 1.91726 1.97186 1.78937 1.90413 1.96082 1.91937 2.05416 1.99259 1.85533 1.85611 1.83879 1.85100 1.96152 1.91845 1.89027 1.92022 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1.87894 1.93604 1.90536 1.91324 1.92641 1.90570 1.87610 1.93649 1.90352 1.92713 1.90509 1.92479 1.86520 1.92822 1.91450 1.92107 1.90911 1.92246 1.86749 -0.26630 1.84055 -2.31483 2.92112 -1.25521 0.87259 -3.12278 0.01050 -0.02548 3.10780 1.39139 -2.69759 -0.66322 -1.01072 1.18348 -3.06534 2.66666 0.40671 -1.55280 0.58694 -1.67301 2.65068 -1.56742 2.45582 0.49632 1.18905 -0.95588 -2.99585 -3.13079 1.00746 -1.03251 -0.95835 -3.10328 1.13993 -1.21185 2.96244 0.93696 3.14082 1.03193 -0.99355 0.94090 -1.16800 3.08971 1.49049 -2.49809 -0.54686 -0.64030 1.65430 -2.67765 -2.70505 -0.41045 1.54078 -3.06453 1.06727 -0.94582 -0.89339 -3.04478 1.22532 1.23896 -0.91243 -2.92551 3.05881 0.96902 -1.07245 0.92034 -1.16945 3.07226 -1.23689 2.95652 0.91504 -2.89470 0.25560 -0.83737 2.31294 1.28633 -1.84655 0.99158 -1.12802 3.12443 3.13563 1.01603 -1.01470 -1.10154 3.06204 1.03131 -0.95125 -3.09087 1.16559 1.14688 -0.99274 -3.01947 -3.08767 1.05590 -0.97083 0.93714 -1.16571 3.06887 3.08413 0.98129 -1.06732 -1.14994 3.03040 0.98178 -0.99671 -3.12324 1.10915 1.07527 -1.05126 -3.10205 3.12416 0.99763 -1.05315 -0.96440 1.13468 -3.10397 1.15552 -3.02859 -0.98406 -3.09049 -0.99142 1.05312 0.94136 -1.15678 3.08228 3.07390 0.97576 -1.06836 -1.18001 3.00504 0.96092 -0.96146 1.14447 -3.08839 1.14034 -3.03691 -0.98659 -3.08267 -0.97674 1.07358 0.99453 -1.11462 3.12064 3.10870 0.99956 -1.04836 -1.11580 3.05823 1.01031 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000170 0.000026 0.003891 0.000887 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.400135e-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 1 2 2 2 3 3 3 4 4 4 5 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 11 4 11 27 6 40 41 6 7 8 6 9 10 11 18 12 19 20 13 21 22 14 23 24 15 25 26 16 28 29 16 30 31 17 32 33 17 34 35 36 37 38 39 1.2669 1.4805 1.3875 1.0217 1.4594 1.021 1.0216 1.5941 1.5567 1.5532 1.5764 1.5568 1.5628 1.5448 1.1095 1.5473 1.1064 1.1094 1.5477 1.1104 1.1074 1.5467 1.1087 1.1102 1.5469 1.1092 1.1081 1.5466 1.1098 1.1069 1.5473 1.107 1.1105 1.5457 1.1055 1.108 1.5455 1.1079 1.1064 1.1099 1.1069 1.1109 1.1072 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 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 4 4 11 6 6 40 2 2 2 6 6 7 6 6 6 9 9 10 3 3 3 4 4 5 4 4 4 12 12 19 4 4 4 13 13 21 5 5 5 14 14 23 5 5 5 15 15 25 1 1 2 7 7 7 16 16 28 8 8 8 16 16 30 9 9 9 17 17 32 10 10 10 17 17 34 12 12 12 13 13 36 14 14 14 15 15 38 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 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 11 27 27 40 41 41 6 7 8 7 8 8 9 10 11 10 11 11 4 5 18 5 18 18 12 19 20 19 20 20 13 21 22 21 22 22 14 23 24 23 24 24 15 25 26 25 26 26 2 5 5 16 28 29 28 29 29 16 30 31 30 31 31 17 32 33 32 33 33 17 34 35 34 35 35 13 36 37 36 37 37 15 38 39 38 39 39 116.5207 123.2709 120.1559 116.0142 116.285 113.48 100.2578 111.5457 111.0304 113.7083 111.0109 109.087 109.8507 112.9791 102.5231 109.0988 112.347 109.9719 117.6947 114.1668 106.3027 106.3474 105.3549 106.0543 112.3867 109.9189 108.3047 110.0202 108.8032 107.2513 113.2632 107.9556 108.9792 109.0426 110.2497 107.1448 114.2593 109.2278 106.5286 109.6905 109.7737 107.0838 113.0307 107.0218 110.6367 108.8058 109.5594 107.5981 123.9567 127.7332 108.3083 111.2437 109.6688 109.6078 109.6264 110.2642 106.3066 111.5382 109.6814 109.7527 110.3736 109.3042 106.0396 111.4975 108.9867 109.258 109.0932 110.276 107.6398 110.9297 109.1728 109.6183 110.3794 109.1873 107.4848 110.9563 109.0684 110.4195 109.1562 110.2799 106.8563 110.475 109.703 110.0579 109.3971 110.1489 106.9912 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 11 11 11 27 27 27 4 4 27 27 40 40 40 41 41 41 2 2 2 7 7 7 8 8 8 2 2 2 6 6 6 8 8 8 2 2 2 6 6 6 7 7 7 9 9 9 10 10 10 11 11 11 6 6 6 10 10 10 11 11 11 6 6 6 9 9 9 11 11 11 6 6 9 9 10 10 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 7 7 7 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 9 9 9 32 32 32 33 33 33 10 10 10 34 34 34 35 35 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 10 10 10 10 10 10 10 10 10 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 4 4 4 4 4 4 11 11 11 11 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 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 6 7 8 6 7 8 1 5 1 5 4 5 18 4 5 18 3 5 18 3 5 18 3 5 18 12 19 20 12 19 20 12 19 20 13 21 22 13 21 22 13 21 22 3 4 18 3 4 18 3 4 18 14 23 24 14 23 24 14 23 24 15 25 26 15 25 26 15 25 26 1 2 1 2 1 2 16 28 29 16 28 29 16 28 29 16 30 31 16 30 31 16 30 31 17 32 33 17 32 33 17 32 33 17 34 35 17 34 35 17 34 35 13 36 37 13 36 37 13 36 37 12 36 37 12 36 37 12 36 37 15 38 39 15 38 39 15 38 39 14 38 39 14 38 39 14 38 -15.2495 105.465 -132.6334 167.3865 -71.8989 50.0026 -178.9079 0.6294 -1.4567 178.0805 79.5999 -154.6717 -38.117 -57.7512 67.9772 -175.4682 152.7433 23.2637 -89.0336 33.5945 -95.8851 151.8175 -89.8583 140.6621 28.3647 68.0722 -54.821 -171.7007 -179.4398 57.667 -59.2127 -54.945 -177.8382 65.2821 -69.3844 169.7755 53.726 180.0032 59.1631 -56.8864 53.9399 -66.9002 177.0503 85.425 -143.0853 -31.2734 -36.644 94.8457 -153.3424 -154.9531 -23.4634 88.3485 -175.5279 61.2017 -54.1415 -51.1783 -174.4487 70.2081 71.04 -52.2304 -167.5736 175.2129 55.4459 -61.5011 52.7229 -67.0441 176.009 -70.915 169.318 52.371 -165.8893 14.5961 -48.0236 132.4618 73.6984 -105.8162 56.8202 -64.6233 179.0261 179.6565 58.2129 -58.1376 -63.118 175.4385 59.0879 -54.5121 -177.1051 66.7763 65.7114 -56.8816 -173.0002 -176.9188 60.4882 -55.6304 53.6887 -66.7958 175.8384 176.7087 56.2243 -61.1416 -65.89 173.6256 56.2597 -57.101 -178.952 63.5552 61.6363 -60.2147 -177.7075 179.0193 57.1683 -60.3246 -55.2478 65.0288 -177.8378 66.2205 -173.5029 -56.3696 -177.0729 -56.7963 60.3371 53.9317 -66.2927 176.6026 176.127 55.9026 -61.202 -67.6171 172.1585 55.0539 -55.0959 65.5858 -176.9502 65.326 -173.9922 -56.5282 -176.6568 -55.9751 61.4889 56.986 -63.8781 178.7866 178.129 57.2648 -60.0704 -63.9249 175.2109 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.16259999999988 AuxInfo=1/0/N:17,16,14,15,12,13,9,10,7,8,6,11,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:12.3,17.1/rA:41O1NNCCCCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s3s4s5;s4;s4;s5;s5;s1s2s5;s7;s8;s9;s10;s12s13;s14s15;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.287165 0.000000 4.913964 3.710934 0.000000 3.572813 1.487432 2.610250 0.000000 2.505393 2.392473 2.549178 2.511719 0.000000 3.618512 2.375702 1.474179 1.587112 1.570852 0.000000 4.409968 2.490754 2.977907 1.545623 3.343023 2.607905 0.000000 4.660104 2.495197 3.399007 1.542686 3.798175 2.575648 2.539940 0.000000 3.065002 3.602006 3.297552 3.798491 1.538393 2.552317 4.815416 4.799173 0.000000 3.197176 3.310459 2.926347 3.336326 1.542248 2.601809 3.491703 4.816073 2.533775 0.000000 1.213584 1.400586 3.752827 2.432035 1.548847 2.435433 3.359770 3.629993 2.549489 2.503939 0.000000 5.087261 3.084635 4.460186 2.552326 4.642540 3.974007 1.533569 2.963589 6.122188 4.813656 4.238089 0.000000 5.332485 3.112575 4.746507 2.559654 4.993364 3.958706 2.963052 1.534127 6.124179 5.853951 4.477895 2.531250 0.000000 3.059953 4.441965 4.648301 4.978489 2.547818 3.931612 5.849979 6.105581 1.534402 2.954160 3.108817 7.070011 7.300976 0.000000 3.169120 4.192807 4.399777 4.626965 2.545372 3.960933 4.816647 6.108244 2.958080 1.534824 3.053877 5.966156 7.062916 2.519565 0.000000 5.915654 3.694741 4.943632 2.986354 5.443372 4.453658 2.530934 2.540825 6.783300 5.927868 5.031446 1.533947 1.533812 7.901656 7.171757 0.000000 3.667116 4.998033 4.851045 5.434555 2.980555 4.436221 5.929194 6.775555 2.536772 2.527533 3.688047 7.178009 7.905867 1.534091 1.534837 8.234049 0.000000 3.951239 2.831594 2.084728 2.200609 2.188477 1.125816 3.506428 2.576407 2.557604 3.504226 2.888878 4.715500 4.080093 4.054283 4.702881 4.895722 4.881222 0.000000 4.095404 2.686301 3.146224 2.184035 3.076560 2.840923 1.110100 3.499988 4.599621 2.777246 3.158155 2.178099 3.969928 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5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 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 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 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H 1S|2S 1.13240 0.85926 0.96702 0.83423 1.25228 1.13328 1.03894 0.38020 0.25520 0.37072 1.15919 0.83103 0.81987 0.76063 0.96461 0.96453 1.17714 0.13835 0.14823 0.50350 1.15937 0.83097 0.84261 0.78888 1.10436 0.96611 0.99908 0.38008 0.25724 0.20474 1.17441 0.81389 0.72833 0.50307 0.88620 0.77033 0.88681 -0.07242 -0.11037 -0.08155 1.17430 0.81389 0.72005 0.54060 0.87939 0.84691 0.87689 -0.03957 -0.04486 -0.07119 1.17440 0.81391 0.71682 0.70991 0.86543 0.79347 0.91167 0.07466 0.09354 0.22288 1.17427 0.81410 0.72029 0.63914 0.89700 0.89821 0.87496 0.15260 0.18811 0.12361 1.17427 0.81413 0.72179 0.64655 0.87663 0.90273 0.89247 0.09786 0.19441 0.17873 1.17427 0.81413 0.72163 0.65589 0.86847 0.91649 0.88574 0.09292 0.20484 0.17792 1.17426 0.81410 0.71940 0.66497 0.89701 0.90886 0.86514 0.13517 0.20735 0.11657 1.17453 0.81390 0.78967 0.24751 0.84744 0.92197 0.72867 0.08904 0.12629 0.17914 1.17427 0.81422 0.72145 0.62852 0.86508 0.90216 0.89965 0.07685 0.19163 0.16040 1.17427 0.81422 0.72167 0.62403 0.88621 0.89622 0.88416 0.13937 0.18003 0.10903 1.17425 0.81422 0.71914 0.64453 0.87682 0.92178 0.87337 0.12019 0.19607 0.09180 1.17426 0.81421 0.71969 0.64574 0.85576 0.91618 0.89720 0.06487 0.19110 0.15252 1.17428 0.81427 0.72313 0.61563 0.88960 0.91416 0.86112 0.13784 0.19546 0.06236 1.17428 0.81426 0.72396 0.61696 0.88839 0.90971 0.86483 0.14649 0.19108 0.06699 0.51101 0.26148 0.51572 0.26889 0.51455 0.29451 0.51479 0.29342 0.51301 0.26498 0.51605 0.28219 0.51155 0.26181 0.51284 0.27154 0.51902 0.28053 0.49828 0.20659 0.51462 0.27935 0.51497 0.27712 0.51472 0.27587 0.51603 0.28827 0.50664 0.23756 0.51702 0.29416 0.51664 0.29171 0.50970 0.24781 0.51453 0.28958 0.51552 0.27606 0.51561 0.29866 0.51622 0.28050 0.51133 0.22766 0.51098 0.20549 4.0369 -2.2909 -0.7858 4.7076 -101.1257 -111.7310 -102.7510 2.6324 1.5541 1.4721 4.0769 -6.5284 2.4515 2.6324 1.5541 1.4721 9.8651 1.5836 7.9843 29.8495 -0.4578 2.9180 -0.4642 2.7524 -7.3570 -1.1481 -4158.6760 -872.0117 -765.9039 -12.8200 1.3921 -14.0779 18.7364 -5.0032 4.6211 -828.1487 -819.6259 -267.0867 -6.4724 11.5525 -8.9866 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.16259999999988 AuxInfo=1/0/N:17,16,14,15,12,13,9,10,7,8,6,11,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:12.3,17.1/rA:41O1NNCCCCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s3s4s5;s4;s4;s5;s5;s1s2s5;s7;s8;s9;s10;s12s13;s14s15;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.343951 0.000000 4.942517 3.683857 0.000000 3.638666 1.480508 2.614119 0.000000 2.527242 2.378675 2.549221 2.537856 0.000000 3.667254 2.360862 1.459418 1.594115 1.576369 0.000000 4.530996 2.511562 3.005523 1.556689 3.443413 2.638189 0.000000 4.711342 2.500958 3.430419 1.553206 3.809912 2.594064 2.533186 0.000000 3.102778 3.603777 3.302932 3.819281 1.556770 2.564197 4.913414 4.781273 0.000000 3.237255 3.356991 2.918742 3.424277 1.562758 2.617367 3.687680 4.898275 2.541219 0.000000 1.266942 1.387505 3.738903 2.439584 1.544774 2.434605 3.425586 3.625360 2.576545 2.545125 0.000000 5.197572 3.115450 4.510930 2.579144 4.735076 4.015007 1.547267 2.971882 6.211268 5.017166 4.295807 0.000000 5.384580 3.132894 4.805269 2.589750 5.025435 3.994274 2.978450 1.547727 6.122408 5.982228 4.482085 2.549132 0.000000 3.185110 4.536932 4.652939 5.067891 2.606603 3.974305 6.028999 6.152173 1.546688 2.977863 3.232142 7.255236 7.377586 0.000000 3.270524 4.309569 4.394658 4.756010 2.593569 3.999691 5.061695 6.223298 2.970166 1.546893 3.170025 6.238437 7.235587 2.539500 0.000000 6.006583 3.728965 5.026066 3.028486 5.523883 4.509290 2.553499 2.558895 6.841852 6.119002 5.073055 1.546649 1.547295 8.046455 7.417338 0.000000 3.799686 5.106546 4.834902 5.539336 3.040227 4.467088 6.142608 6.847681 2.556115 2.547440 3.818932 7.413079 8.027667 1.545721 1.545491 8.431328 0.000000 3.986342 2.800641 2.066368 2.169974 2.164069 1.109471 3.490504 2.548326 2.535554 3.487854 2.870266 4.708643 4.063633 4.061431 4.706503 4.895573 4.873655 0.000000 4.267122 2.732192 3.136370 2.195635 3.213696 2.866490 1.106357 3.499832 4.750330 3.013835 3.273477 2.188643 3.992125 5.656601 4.284974 3.512540 5.522849 3.897572 0.000000 5.454925 3.445703 2.700871 2.176892 3.952343 2.854560 1.109407 2.791705 5.302816 4.117008 4.272778 2.175171 3.359384 6.529077 5.599372 2.808811 6.594516 3.641500 1.784043 0.000000 5.598615 3.433364 3.158699 2.169981 4.265354 2.793798 2.800457 1.110403 5.154738 5.238738 4.427007 3.383698 2.179430 6.624101 6.676761 2.840986 7.251431 2.701854 3.807096 2.600127 0.000000 4.569943 2.696332 3.812605 2.181169 3.846400 2.789852 3.493661 1.107377 4.501566 5.178460 3.605453 3.975017 2.192751 5.866447 6.379500 3.518853 6.786486 2.323645 4.343231 3.802313 1.784444 0.000000 3.215449 3.602764 3.752084 3.886801 2.188517 2.799395 5.219249 4.532050 1.108713 3.503521 2.757054 6.393476 5.859631 2.185652 3.967187 6.802881 3.512751 2.349891 5.261484 5.633287 4.963321 4.010330 0.000000 4.164195 4.342632 2.940095 4.206151 2.153940 2.698213 5.185463 5.088672 1.110194 2.816440 3.492218 6.608262 6.542767 2.187831 3.400021 7.195985 2.850623 2.620652 5.044373 5.349910 5.228792 4.865293 1.784648 0.000000 4.265127 4.159210 2.525599 3.878371 2.165005 2.783754 4.046019 5.243928 2.795818 1.109151 3.477293 5.505362 6.450631 3.350929 2.174689 6.536172 2.789374 3.603233 3.435133 4.184118 5.359805 5.552229 3.813768 2.614703 0.000000 3.469533 3.197842 3.149198 3.211144 2.211505 2.888539 3.041239 4.754855 3.513947 1.108105 2.738587 4.248115 5.623704 3.993734 2.183688 5.512751 3.505535 3.923956 2.154386 3.549594 5.117813 5.240818 4.361299 3.826633 1.789215 0.000000 2.613938 1.021748 4.647938 2.212603 3.348800 3.348285 2.980594 2.826889 4.494196 4.239955 2.096067 3.068740 2.950901 5.295215 5.042411 3.563784 5.889138 3.688892 3.263271 3.994637 3.879974 2.999161 4.387422 5.304273 5.108924 3.962279 0.000000 4.653656 2.829953 5.090321 2.862355 4.744206 4.341184 2.186659 3.390582 6.215084 5.042516 3.974336 1.109756 2.842042 7.094192 6.061053 2.185569 7.274831 5.019614 2.513189 3.094175 4.071549 4.214007 6.370281 6.779872 5.724368 4.262920 2.492972 0.000000 6.032223 4.101788 5.070589 3.531028 5.497302 4.816279 2.183716 3.977304 7.016712 5.512864 5.165884 1.106862 3.511436 8.004884 6.703797 2.191601 7.985003 5.604654 2.510341 2.499304 4.210438 5.023817 7.308531 7.345244 5.918049 4.609199 4.069428 1.773834 0.000000 6.306108 4.122886 5.501135 3.537563 5.914651 4.776928 3.974406 2.185142 6.874092 6.960096 5.427008 3.511859 1.106960 8.187617 8.235375 2.193642 8.936872 4.651910 5.030766 4.168397 2.490771 2.531101 6.491280 7.234332 7.362820 6.662080 3.920378 3.857292 4.356975 0.000000 4.896671 2.875933 5.388185 2.895872 5.075186 4.345183 3.423638 2.188705 6.147525 6.075666 4.211293 2.849675 1.110506 7.252089 7.159088 2.182525 7.958432 4.409139 4.268113 4.073581 3.097509 2.502964 5.829346 6.738046 6.708440 5.722290 2.361293 2.693792 3.857139 1.771409 0.000000 2.505456 4.312967 5.272485 5.146146 2.901747 4.343844 6.151838 6.204546 2.174183 3.398665 2.957502 7.204555 7.272968 1.105528 2.813772 7.994109 2.174715 4.424594 5.789986 6.809903 6.839436 5.869448 2.483402 3.092312 4.044868 4.244239 4.900230 6.881893 7.997278 8.098419 6.982873 0.000000 4.135359 5.479122 5.314224 5.945015 3.547039 4.739350 6.989723 6.892571 2.179550 3.972796 4.221528 8.246649 8.182118 1.108024 3.504791 8.948019 2.191806 4.632252 6.676783 7.417507 7.300010 6.489011 2.520771 2.491054 4.156879 5.031657 6.229458 8.120281 9.022223 8.914327 8.077117 1.786704 0.000000 4.241237 5.158151 4.943218 5.495642 3.540389 4.790157 5.530804 7.011705 3.980392 2.178559 4.140820 6.677286 7.969578 3.506087 1.107934 7.970321 2.192858 5.595041 4.615238 5.989335 7.395763 7.281033 5.021492 4.235611 2.500221 2.491353 5.858873 6.533017 6.978874 8.997992 7.937824 3.824613 4.355462 0.000000 2.594619 4.038814 5.018972 4.803448 2.866937 4.345518 5.147933 6.253135 3.358477 2.183206 2.861243 6.117313 7.099168 2.803614 1.106436 7.313455 2.176407 5.021529 4.383785 5.869153 6.868729 6.375620 4.168747 4.058558 3.091147 2.517953 4.591275 5.747045 6.623108 8.123951 6.858352 2.624863 3.823106 1.785593 0.000000 6.777427 4.453921 4.916581 3.439000 5.916928 4.701451 2.828971 2.847273 7.191334 6.451047 5.730294 2.178426 2.180132 8.492382 7.857201 1.109870 8.832978 5.063214 3.828256 2.629851 2.679559 3.856744 7.185775 7.383726 6.690615 5.867688 4.473716 3.095044 2.498321 2.496360 3.093016 8.570588 9.352123 8.357887 7.895339 0.000000 6.669500 4.502636 6.124698 4.031877 6.481827 5.562597 3.516075 3.518588 7.812250 7.048612 5.866175 2.193585 2.192369 8.954580 8.269429 1.106861 9.338979 5.929225 4.357201 3.822440 3.852590 4.359575 7.739825 8.230737 7.531338 6.377850 4.121428 2.506647 2.540236 2.545998 2.492159 8.813679 9.875507 8.798399 8.067642 1.780280 0.000000 4.732420 5.711506 4.662923 5.883500 3.435504 4.620338 6.415550 7.153687 2.847117 2.817550 4.532872 7.801688 8.436147 2.186603 2.182447 8.792286 1.110910 5.009561 5.810329 6.690270 7.396229 7.128591 3.858043 2.692658 2.601773 3.813923 6.585356 7.808918 8.318321 9.308783 8.501550 3.092815 2.503419 2.508158 3.092235 9.065021 9.760851 0.000000 4.308840 5.939221 5.937786 6.519026 4.049175 5.531093 7.095842 7.837771 3.514701 3.509780 4.598441 8.290592 8.956598 2.188385 2.189348 9.358706 1.107185 5.915581 6.416541 7.606078 8.299474 7.744854 4.349858 3.860655 3.802219 4.348399 6.627923 8.057198 8.838399 9.881545 8.802062 2.491044 2.542332 2.535821 2.502730 9.817270 10.220909 1.782931 0.000000 5.766391 4.310399 1.021032 3.062546 3.436829 2.116487 3.457583 3.429467 4.006798 3.936257 4.540071 4.839885 4.812934 5.439008 5.394840 5.076712 5.731685 2.315374 3.823077 2.907034 2.853156 3.785234 4.269060 3.524189 3.481327 4.143630 5.213381 5.553420 5.386798 5.331129 5.547725 6.081801 5.986972 5.939039 6.022200 4.782313 6.180498 5.484437 6.838501 0.000000 5.204751 3.962365 1.021570 2.913468 2.908360 2.119896 2.774344 3.926386 3.883731 2.754430 4.035016 4.289543 5.113246 5.048422 4.250015 5.031574 4.931247 2.976629 2.655885 2.373902 3.667229 4.506255 4.506003 3.562150 2.270285 2.715165 4.883794 4.910561 4.650777 5.893576 5.701645 5.657030 5.799901 4.594576 4.913514 4.888058 6.095541 4.730235 5.997853 1.708005 0.000000 1.0075624 0.2907067 0.2807979 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= 215 215 215 215 215 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 11325 NPrTT= 56374 LenC2= 10561 LenP2D= 34858. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.38D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 214 214 214 214 214 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -731.218223574706 -731.248730184561 -0.030506609855 -731.543538538496 -0.294808353935 -731.454829933900 0.088708604596 -731.643364167498 -0.188534233598 -731.652832498478 -0.009468330981 -731.653313664148 -0.000481165670 -731.653337221312 -0.000023557164 -731.653342754756 -0.000005533444 -731.653682109741 -0.000339354985 -731.653683047005 -0.000000937265 -731.653682988007 0.000000058998 -731.653683135647 -0.000000147640 -731.653683159725 -0.000000024078 -731.653683160733 -0.000000001008 -731.653683160841 -0.000000000108 -731.653683160819 0.000000000022 -731.653683161 17 7.283298053926e+02 -4.425364304052e+03 1.603820073981e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339696. IVT= 163820 IEndB= 163820 NGot= 939524096 MDV= 654436021 LenX= 654436021 LenY= 654388056 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.58822994e+00 -9.01290865e-01 -3.09174534e-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 8 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 -0.045397448 0.060206400 -0.001816859 -0.004140501 -0.027412373 0.001583374 -0.001199190 0.007991143 0.003040810 -0.005777897 0.001733057 0.004076846 0.010706515 -0.001136743 0.008683998 -0.003259754 0.002243557 0.005611166 -0.002569459 -0.001274585 -0.005483037 -0.000598110 0.000194287 0.004345592 -0.004949716 -0.002201884 0.003587535 0.000365901 -0.004291762 -0.006925629 0.051645884 -0.044809619 0.003976437 0.002374291 0.000449614 -0.007366923 0.006898086 0.000388742 0.005604812 -0.006018213 0.008064564 0.005649937 -0.001705612 0.005331577 -0.007240388 0.007448977 0.003217848 -0.002521258 -0.005769959 0.002822551 -0.001426317 0.000866326 0.002589094 -0.009736077 0.003575710 -0.000371060 0.002233926 0.001525718 -0.002237503 0.001065206 0.001183547 -0.002601690 -0.001492957 -0.002681494 -0.000243096 -0.001213699 0.002082026 0.000940196 0.000552878 0.000950442 -0.000110209 -0.001336626 -0.000879948 -0.000221561 0.001227790 -0.002913085 0.000206965 -0.000430774 0.001058825 0.011874130 -0.000275779 -0.000499894 0.001482994 0.000994363 -0.000046489 -0.000146810 -0.000524961 0.000120902 0.000536895 0.000460069 -0.000717419 0.001850710 -0.000779031 -0.000731318 -0.005112587 -0.000926989 -0.001720914 -0.001756902 0.001536270 -0.000207969 -0.001690313 -0.002015504 -0.000870154 -0.003032185 0.000831018 -0.000992097 -0.002281015 0.000404982 0.000729292 0.000568550 -0.000151897 0.000470773 -0.003293910 -0.000070814 -0.000779286 0.000804714 -0.000348433 0.006891649 -0.008613462 0.008499488 -0.004468938 -0.000658318 -0.011882546 0.060206400 0.010241764 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -731.664357831415 -731.664384862402 -0.000027030987 -731.664384638084 0.000000224318 -731.664385119317 -0.000000481233 -731.664385121313 -0.000000001995 -731.664385132104 -0.000000010791 -731.664385132408 -0.000000000304 -731.664385132418 -0.000000000011 -731.664385132406 0.000000000012 -731.664385132 9 7.278203210415e+02 -4.396239700739e+03 1.589714569253e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339696. IVT= 163820 IEndB= 163820 NGot= 939524096 MDV= 654436021 LenX= 654436021 LenY= 654388056 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= 23871 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 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 -18.718644 -14.012624 -13.981744 -9.982219 -9.945562 -9.934045 -9.908202 -9.901232 -9.900419 -9.899228 -9.898269 -9.898208 -9.886479 -9.879835 -9.873880 -9.873246 -9.868226 -0.930887 -0.853056 -0.806304 -0.751409 -0.738987 -0.680361 -0.677924 -0.671210 -0.654828 -0.601584 -0.567355 -0.557357 -0.539218 -0.529777 -0.512218 -0.503311 -0.469442 -0.456094 -0.439826 -0.418671 -0.416384 -0.409870 -0.394871 -0.390596 -0.383386 -0.374574 -0.368826 -0.357265 -0.346332 -0.342024 -0.336668 -0.331446 -0.330759 -0.316958 -0.314218 -0.308488 -0.302706 -0.293716 -0.284674 -0.280298 -0.278489 -0.268535 -0.262328 -0.249369 -0.244298 -0.204660 -0.187602 -0.179586 -0.010356 0.046074 0.055513 0.083792 0.090035 0.093208 0.096279 0.105111 0.107278 0.117180 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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 H 1S 2S 19 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|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 1.13250 0.85919 0.97016 0.85782 1.23124 1.11047 1.04058 0.39918 0.27932 0.38951 1.15919 0.83104 0.82104 0.75672 0.96724 0.96878 1.16967 0.13668 0.14457 0.49654 1.15921 0.83124 0.82459 0.75483 1.19979 0.93815 0.96625 0.53480 0.20998 0.16871 1.17443 0.81389 0.72971 0.50810 0.88445 0.76406 0.88476 -0.07533 -0.12838 -0.06497 1.17433 0.81389 0.71941 0.55351 0.87266 0.84395 0.86994 -0.04138 -0.06515 -0.04715 1.17438 0.81392 0.71761 0.70029 0.86276 0.79650 0.91786 0.06902 0.08910 0.20358 1.17429 0.81412 0.72056 0.65048 0.88973 0.89658 0.87419 0.14558 0.17748 0.13377 1.17430 0.81413 0.72209 0.65031 0.87245 0.90087 0.88733 0.09861 0.19762 0.17469 1.17430 0.81414 0.72189 0.66269 0.86353 0.91451 0.87798 0.09107 0.20449 0.17456 1.17429 0.81412 0.72007 0.66914 0.88568 0.91079 0.86001 0.12762 0.20338 0.12355 1.17459 0.81394 0.78918 0.27118 0.84349 0.90984 0.71789 0.10015 0.12164 0.19038 1.17429 0.81423 0.72141 0.63483 0.86046 0.89924 0.89581 0.08084 0.18754 0.15530 1.17429 0.81423 0.72159 0.63130 0.87934 0.89334 0.88229 0.13097 0.17838 0.11574 1.17428 0.81423 0.72039 0.64477 0.86638 0.92348 0.87232 0.10972 0.20021 0.09487 1.17428 0.81422 0.72052 0.64649 0.84972 0.91911 0.89077 0.06418 0.19271 0.14174 1.17430 0.81428 0.72299 0.62279 0.88630 0.91270 0.85423 0.14053 0.19454 0.06389 1.17431 0.81427 0.72357 0.62513 0.88751 0.90521 0.85861 0.14957 0.18640 0.06796 0.51756 0.25279 0.51593 0.26929 0.51196 0.29795 0.51272 0.29375 0.51362 0.27175 0.51516 0.28910 0.51167 0.26824 0.51141 0.27258 0.51773 0.28794 0.49232 0.20707 0.51360 0.28447 0.51458 0.27925 0.51440 0.27799 0.51457 0.29293 0.50999 0.23971 0.51527 0.30101 0.51511 0.29983 0.51101 0.24932 0.51341 0.29444 0.51499 0.27708 0.51382 0.30647 0.51556 0.28290 0.50291 0.21943 0.50259 0.20592 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 O 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 -0.269962 -0.451459 -0.587546 0.509274 0.305976 -0.345018 -0.476799 -0.492403 -0.499167 -0.488655 0.067723 -0.423955 -0.421463 -0.420648 -0.413740 -0.386555 -0.392532 0.229648 0.214785 0.190093 0.193533 0.214621 0.195747 0.220092 0.216008 0.194326 0.300608 0.201934 0.206177 0.207612 0.192498 0.250298 0.183717 0.185065 0.239672 0.192151 0.207937 0.179711 0.201546 0.277664 0.291484 0.00000 1.65062851e+00 -1.29803021e+00 -1.20902115e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1955 -3.2993 -0.3073 5.3462 -102.1797 -109.5449 -102.2159 3.5507 1.1286 -0.0010 2.4672 -4.8981 2.4309 3.5507 1.1286 -0.0010 9.0896 -20.5980 11.8205 29.8412 1.0344 3.7406 -0.5261 -1.3141 0.3832 -0.7581 -4334.8219 -835.4709 -761.7343 -16.2713 1.0819 -11.3449 -7.3966 -3.3860 -1.4155 -868.0505 -849.1612 -260.2953 -7.2190 9.5358 -10.5382 0 -731.6643851 2.731E-9 5.93E-5 1.8342774,-3.641586,1.8073086,2.6398316,0.8390869,-0.000759 C01 [X(C14H24N2O1)] 1.6506285 -1.2980302 -0.1209021 @ -0.000165306 0.000096812 -0.000006555 -0.000063356 -0.000290916 0.000002185 0.000178720 0.000075111 0.000052134 -0.000152928 0.000035697 -0.000034818 0.000114497 -0.000261713 0.000052746 -0.000011416 0.000017732 0.000023247 -0.000045370 -0.000023467 -0.000006794 0.000033759 -0.000018853 0.000086503 -0.000022008 0.000001722 -0.000019860 0.000003484 0.000046861 -0.000043609 0.000212765 0.000167938 0.000037151 0.000057206 0.000037231 -0.000042730 0.000064562 0.000014708 0.000036250 -0.000045890 0.000058922 0.000030260 -0.000003148 0.000034042 -0.000032496 0.000050553 0.000024799 -0.000012673 -0.000048107 0.000034896 0.000006233 -0.000024000 0.000032233 -0.000021286 0.000003555 0.000012718 -0.000008657 0.000008334 -0.000005069 -0.000002335 0.000016884 -0.000018660 -0.000013576 -0.000010853 0.000002738 -0.000013003 0.000009381 0.000002901 0.000002650 0.000008683 -0.000022456 -0.000008764 -0.000045917 -0.000018465 0.000001669 0.000013933 0.000017995 -0.000009877 -0.000000255 0.000100594 -0.000000368 -0.000017032 0.000006117 0.000013943 -0.000006152 0.000000238 0.000004988 -0.000016791 -0.000004100 -0.000003577 -0.000009688 0.000013614 -0.000001208 -0.000000417 -0.000028560 -0.000010443 0.000012904 -0.000038773 0.000016171 -0.000008113 -0.000017463 -0.000022625 -0.000006485 -0.000028328 0.000014381 -0.000010539 -0.000010664 0.000002058 -0.000011495 0.000017003 -0.000002271 0.000015575 -0.000033623 0.000001549 0.000000990 -0.000006250 -0.000006991 -0.000019369 -0.000045881 0.000004530 -0.000061149 0.000020622 -0.000064133 212.16259999999988 AuxInfo=1/0/N:17,16,14,15,12,13,9,10,7,8,6,11,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:12.3,17.1/rA:41O1NNCCCCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s3s4s5;s4;s4;s5;s5;s1s2s5;s7;s8;s9;s10;s12s13;s14s15;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000273817 EM64L-G09RevD.01 12-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C14H24N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.16259999999988 0 1 AuxInfo=1/0/N:17,16,14,15,12,13,9,10,7,8,6,11,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:12.3,17.1/rA:41O1NNCCCCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s3s4s5;s4;s4;s5;s5;s1s2s5;s7;s8;s9;s10;s12s13;s14s15;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31365.inp" -scrdir="/scratch/" chk=000273817-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 000273817 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 16 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 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 (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| 0.000434 0.000110 0.032096 0.009768 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.616965e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1347.0404162590 218 504 218 65 65 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 41 41 41 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 0 212.16259999999988 AuxInfo=1/0/N:17,16,14,15,12,13,9,10,7,8,6,11,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:12.3,17.1/rA:41O1NNCCCCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s3s4s5;s4;s4;s5;s5;s1s2s5;s7;s8;s9;s10;s12s13;s14s15;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.343951 0.000000 4.942517 3.683857 0.000000 3.638666 1.480508 2.614120 0.000000 2.527241 2.378675 2.549221 2.537856 0.000000 3.667254 2.360862 1.459419 1.594115 1.576369 0.000000 4.530996 2.511562 3.005523 1.556689 3.443413 2.638188 0.000000 4.711343 2.500959 3.430419 1.553206 3.809912 2.594063 2.533185 0.000000 3.102778 3.603777 3.302932 3.819281 1.556770 2.564198 4.913414 4.781273 0.000000 3.237255 3.356990 2.918742 3.424277 1.562759 2.617368 3.687680 4.898275 2.541220 0.000000 1.266943 1.387504 3.738903 2.439584 1.544774 2.434604 3.425585 3.625360 2.576545 2.545126 0.000000 5.197573 3.115451 4.510931 2.579145 4.735077 4.015007 1.547268 2.971882 6.211268 5.017167 4.295808 0.000000 5.384580 3.132894 4.805269 2.589750 5.025435 3.994273 2.978450 1.547727 6.122407 5.982227 4.482084 2.549132 0.000000 3.185110 4.536932 4.652939 5.067891 2.606603 3.974305 6.028999 6.152173 1.546688 2.977864 3.232143 7.255237 7.377585 0.000000 3.270524 4.309569 4.394659 4.756011 2.593569 3.999692 5.061695 6.223299 2.970167 1.546894 3.170026 6.238438 7.235587 2.539500 0.000000 6.006583 3.728966 5.026066 3.028487 5.523884 4.509289 2.553499 2.558894 6.841852 6.119002 5.073055 1.546649 1.547294 8.046456 7.417338 0.000000 3.799685 5.106545 4.834901 5.539336 3.040226 4.467088 6.142608 6.847681 2.556115 2.547440 3.818932 7.413079 8.027666 1.545720 1.545491 8.431328 0.000000 3.986342 2.800641 2.066368 2.169974 2.164069 1.109471 3.490504 2.548326 2.535554 3.487854 2.870266 4.708644 4.063633 4.061431 4.706504 4.895573 4.873654 0.000000 4.267122 2.732192 3.136370 2.195635 3.213696 2.866489 1.106357 3.499832 4.750330 3.013834 3.273477 2.188644 3.992125 5.656601 4.284974 3.512540 5.522848 3.897572 0.000000 5.454925 3.445702 2.700871 2.176893 3.952344 2.854559 1.109406 2.791705 5.302815 4.117008 4.272778 2.175171 3.359384 6.529078 5.599372 2.808811 6.594516 3.641501 1.784043 0.000000 5.598615 3.433364 3.158699 2.169981 4.265354 2.793797 2.800457 1.110403 5.154737 5.238738 4.427006 3.383698 2.179431 6.624101 6.676761 2.840986 7.251431 2.701854 3.807095 2.600126 0.000000 4.569944 2.696332 3.812605 2.181169 3.846399 2.789852 3.493661 1.107377 4.501566 5.178460 3.605452 3.975018 2.192752 5.866447 6.379500 3.518853 6.786485 2.323645 4.343231 3.802313 1.784444 0.000000 3.215449 3.602763 3.752084 3.886800 2.188517 2.799396 5.219249 4.532050 1.108713 3.503522 2.757054 6.393476 5.859630 2.185653 3.967188 6.802881 3.512751 2.349891 5.261483 5.633287 4.963321 4.010330 0.000000 4.164196 4.342632 2.940095 4.206151 2.153940 2.698213 5.185462 5.088672 1.110194 2.816441 3.492218 6.608262 6.542767 2.187831 3.400021 7.195985 2.850623 2.620651 5.044372 5.349909 5.228791 4.865292 1.784649 0.000000 4.265126 4.159209 2.525599 3.878371 2.165005 2.783754 4.046018 5.243928 2.795818 1.109151 3.477292 5.505362 6.450630 3.350929 2.174689 6.536173 2.789374 3.603232 3.435133 4.184118 5.359804 5.552229 3.813768 2.614703 0.000000 3.469533 3.197842 3.149198 3.211145 2.211506 2.888539 3.041239 4.754856 3.513947 1.108104 2.738587 4.248116 5.623704 3.993735 2.183688 5.512752 3.505535 3.923957 2.154386 3.549594 5.117813 5.240819 4.361299 3.826633 1.789215 0.000000 2.613938 1.021748 4.647938 2.212602 3.348799 3.348284 2.980594 2.826889 4.494196 4.239955 2.096067 3.068741 2.950900 5.295215 5.042411 3.563784 5.889138 3.688892 3.263270 3.994636 3.879973 2.999161 4.387421 5.304273 5.108923 3.962279 0.000000 4.653657 2.829953 5.090321 2.862355 4.744207 4.341184 2.186659 3.390582 6.215084 5.042516 3.974336 1.109756 2.842042 7.094192 6.061054 2.185570 7.274831 5.019614 2.513190 3.094174 4.071549 4.214008 6.370281 6.779872 5.724368 4.262921 2.492972 0.000000 6.032223 4.101788 5.070590 3.531028 5.497302 4.816278 2.183717 3.977304 7.016712 5.512864 5.165883 1.106862 3.511436 8.004884 6.703797 2.191602 7.985002 5.604654 2.510341 2.499303 4.210438 5.023817 7.308530 7.345244 5.918049 4.609199 4.069427 1.773833 0.000000 6.306108 4.122886 5.501136 3.537563 5.914651 4.776928 3.974406 2.185141 6.874091 6.960096 5.427007 3.511859 1.106961 8.187617 8.235375 2.193642 8.936871 4.651910 5.030766 4.168397 2.490772 2.531101 6.491280 7.234332 7.362819 6.662081 3.920378 3.857292 4.356975 0.000000 4.896671 2.875933 5.388186 2.895872 5.075186 4.345182 3.423639 2.188705 6.147525 6.075667 4.211293 2.849676 1.110505 7.252090 7.159089 2.182525 7.958431 4.409140 4.268113 4.073581 3.097509 2.502964 5.829346 6.738046 6.708439 5.722290 2.361293 2.693793 3.857139 1.771409 0.000000 2.505456 4.312967 5.272486 5.146146 2.901747 4.343845 6.151838 6.204547 2.174183 3.398666 2.957503 7.204556 7.272968 1.105529 2.813772 7.994110 2.174714 4.424594 5.789986 6.809903 6.839436 5.869448 2.483402 3.092313 4.044868 4.244240 4.900230 6.881894 7.997278 8.098419 6.982874 0.000000 4.135359 5.479121 5.314224 5.945015 3.547039 4.739351 6.989723 6.892571 2.179550 3.972796 4.221529 8.246650 8.182118 1.108024 3.504791 8.948019 2.191806 4.632252 6.676783 7.417507 7.300011 6.489011 2.520771 2.491055 4.156878 5.031658 6.229458 8.120281 9.022223 8.914327 8.077117 1.786704 0.000000 4.241236 5.158151 4.943218 5.495643 3.540389 4.790157 5.530804 7.011705 3.980393 2.178559 4.140820 6.677287 7.969578 3.506087 1.107933 7.970322 2.192858 5.595042 4.615238 5.989335 7.395763 7.281033 5.021492 4.235611 2.500222 2.491354 5.858873 6.533018 6.978874 8.997992 7.937825 3.824612 4.355462 0.000000 2.594619 4.038814 5.018972 4.803448 2.866937 4.345518 5.147933 6.253135 3.358478 2.183206 2.861244 6.117314 7.099168 2.803615 1.106436 7.313456 2.176406 5.021529 4.383785 5.869153 6.868729 6.375620 4.168747 4.058558 3.091147 2.517953 4.591275 5.747046 6.623107 8.123951 6.858353 2.624863 3.823105 1.785593 0.000000 6.777426 4.453921 4.916581 3.439000 5.916927 4.701450 2.828971 2.847272 7.191334 6.451047 5.730293 2.178425 2.180132 8.492382 7.857200 1.109870 8.832977 5.063214 3.828256 2.629850 2.679558 3.856744 7.185775 7.383725 6.690615 5.867687 4.473716 3.095043 2.498321 2.496360 3.093016 8.570588 9.352122 8.357887 7.895339 0.000000 6.669501 4.502637 6.124699 4.031877 6.481827 5.562597 3.516076 3.518588 7.812251 7.048612 5.866175 2.193585 2.192370 8.954581 8.269430 1.106861 9.338979 5.929226 4.357202 3.822440 3.852591 4.359575 7.739825 8.230737 7.531338 6.377850 4.121429 2.506647 2.540236 2.545999 2.492160 8.813680 9.875508 8.798400 8.067642 1.780280 0.000000 4.732419 5.711505 4.662923 5.883500 3.435503 4.620338 6.415549 7.153687 2.847117 2.817550 4.532872 7.801688 8.436146 2.186602 2.182446 8.792286 1.110910 5.009561 5.810328 6.690270 7.396228 7.128590 3.858043 2.692658 2.601772 3.813923 6.585356 7.808918 8.318321 9.308782 8.501550 3.092815 2.503419 2.508158 3.092235 9.065020 9.760852 0.000000 4.308840 5.939221 5.937785 6.519026 4.049175 5.531093 7.095841 7.837771 3.514701 3.509781 4.598442 8.290592 8.956597 2.188385 2.189348 9.358706 1.107185 5.915581 6.416540 7.606078 8.299474 7.744853 4.349859 3.860655 3.802219 4.348399 6.627923 8.057198 8.838398 9.881545 8.802062 2.491044 2.542331 2.535820 2.502730 9.817270 10.220909 1.782931 0.000000 5.766392 4.310399 1.021032 3.062547 3.436830 2.116488 3.457582 3.429467 4.006798 3.936257 4.540072 4.839885 4.812934 5.439008 5.394840 5.076713 5.731685 2.315375 3.823077 2.907034 2.853156 3.785234 4.269060 3.524189 3.481327 4.143631 5.213381 5.553421 5.386798 5.331130 5.547725 6.081802 5.986973 5.939040 6.022200 4.782313 6.180499 5.484437 6.838501 0.000000 5.204751 3.962365 1.021570 2.913468 2.908361 2.119895 2.774343 3.926385 3.883731 2.754430 4.035016 4.289543 5.113246 5.048422 4.250015 5.031574 4.931247 2.976629 2.655884 2.373901 3.667228 4.506255 4.506003 3.562150 2.270285 2.715166 4.883793 4.910561 4.650777 5.893575 5.701645 5.657030 5.799901 4.594577 4.913514 4.888058 6.095541 4.730235 5.997853 1.708004 0.000000 C14H24N2O 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 0 212.16259999999988 AuxInfo=1/0/N:17,16,14,15,12,13,9,10,7,8,6,11,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:12.3,17.1/rA:41O1NNCCCCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s3s4s5;s4;s4;s5;s5;s1s2s5;s7;s8;s9;s10;s12s13;s14s15;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0075623 0.2907067 0.2807979 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= 11325 NPrTT= 56374 LenC2= 10561 LenP2D= 34858. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.38D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 213 213 213 214 214 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -731.231895502783 -731.214982602116 0.016912900668 -731.511519898105 -0.296537295989 -731.266984504233 0.244535393872 -731.623046528862 -0.356062024629 -731.661988491464 -0.038941962602 -731.663825492529 -0.001837001065 -731.663965577674 -0.000140085146 -731.663976876447 -0.000011298773 -731.664326447307 -0.000349570860 -731.664327480008 -0.000001032701 -731.664327434941 0.000000045067 -731.664327604549 -0.000000169608 -731.664327623631 -0.000000019082 -731.664327626146 -0.000000002516 -731.664327626227 -0.000000000080 -731.664327626211 0.000000000015 -731.664327626 17 7.278205510449e+02 -4.396239888350e+03 1.589714593420e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340064. IVT= 164188 IEndB= 164188 NGot= 939524096 MDV= 654435653 LenX= 654435653 LenY= 654387688 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= 23871 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523464 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290187769. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 9.95D-15 1.00D-09 XBig12= 1.83D+02 6.54D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 9.95D-15 1.00D-09 XBig12= 4.81D+01 2.69D+00. 123 vectors produced by pass 2 Test12= 9.95D-15 1.00D-09 XBig12= 7.53D-02 1.52D-02. 123 vectors produced by pass 3 Test12= 9.95D-15 1.00D-09 XBig12= 3.32D-05 3.86D-04. 54 vectors produced by pass 4 Test12= 9.95D-15 1.00D-09 XBig12= 2.23D-09 5.22D-06. 3 vectors produced by pass 5 Test12= 9.95D-15 1.00D-09 XBig12= 1.73D-13 3.24D-08. 1 vectors produced by pass 6 Test12= 9.95D-15 1.00D-09 XBig12= 3.03D-16 1.81D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 550 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.065 3.646 141.738 -0.971 -0.125 137.965 280.162 18.421 266.213 -3.246 -2.302 228.674 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3573.700S 2018-03-12T23:08:15.000+01:00 -18.71864 -14.01264 -13.98174 -9.98222 -9.94556 -9.93403 -9.90819 -9.90123 -9.90042 -9.89922 -9.89827 -9.89819 -9.88648 -9.87984 -9.87388 -9.87325 -9.86823 -0.93089 -0.85306 -0.80630 -0.75141 -0.73899 -0.68036 -0.67792 -0.67121 -0.65483 -0.60158 -0.56735 -0.55736 -0.53922 -0.52978 -0.51222 -0.50331 -0.46944 -0.45609 -0.43982 -0.41867 -0.41639 -0.40988 -0.39487 -0.39060 -0.38338 -0.37458 -0.36883 -0.35726 -0.34633 -0.34202 -0.33667 -0.33145 -0.33076 -0.31696 -0.31421 -0.30849 -0.30271 -0.29371 -0.28467 -0.28030 -0.27849 -0.26853 -0.26233 -0.24937 -0.24430 -0.20466 -0.18760 -0.17959 -0.01036 0.04608 0.05551 0.08379 0.09004 0.09320 0.09628 0.10511 0.10728 0.11718 0.12160 0.12612 0.12858 0.13180 0.13797 0.14439 0.14878 0.15663 0.15816 0.16730 0.17511 0.17597 0.17805 0.17933 0.18489 0.18841 0.19197 0.19562 0.20045 0.20669 0.21176 0.21513 0.21586 0.22290 0.22532 0.22592 0.23656 0.23937 0.24954 0.26153 0.26363 0.27183 0.28662 0.29287 0.30200 0.30515 0.31658 0.31959 0.32465 0.33756 0.34226 0.34869 0.35005 0.35739 0.36043 0.37084 0.37202 0.38780 0.39071 0.41533 0.42219 0.43468 0.43677 0.44139 0.45228 0.46031 0.46474 0.47277 0.48341 0.49070 0.49890 0.50187 0.50973 0.52440 0.53220 0.54445 0.55725 0.56860 0.57579 0.60128 0.61171 0.65712 0.66895 0.70108 0.71284 0.72883 0.74820 0.75145 0.76861 0.78362 0.82508 0.85065 0.85874 0.86591 0.87147 0.89285 0.90123 0.90888 0.94365 0.95267 0.96326 0.97266 0.98777 1.00446 1.01224 1.01509 1.03961 1.05071 1.05258 1.08760 1.10056 1.10432 1.10960 1.13372 1.14526 1.15788 1.16326 1.17483 1.18641 1.19001 1.20416 1.21181 1.22110 1.26197 1.27349 1.29619 1.34972 1.36294 1.39772 1.40166 1.45364 1.48063 1.49831 1.53073 1.56762 1.78510 22.43019 22.50409 22.54545 22.59296 22.60208 22.63088 22.64256 22.65920 22.67289 22.69019 22.70055 22.70999 22.72121 22.74502 31.49827 31.53936 41.60552 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 O 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 -0.269959 -0.451399 -0.587685 0.509221 0.306127 -0.344599 -0.476936 -0.492250 -0.499689 -0.488486 0.067646 -0.423753 -0.421724 -0.420393 -0.414024 -0.386405 -0.392466 0.229589 0.214747 0.190051 0.193499 0.214623 0.195799 0.220203 0.215967 0.194279 0.300643 0.201896 0.206153 0.207622 0.192524 0.250245 0.183699 0.185117 0.239727 0.192120 0.207915 0.179711 0.201531 0.277672 0.291443 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 O N N C C C C C C C C C C C C C C -0.269959 -0.150756 -0.018570 0.509221 0.306127 -0.115010 -0.072138 -0.084128 -0.083687 -0.078240 0.067646 -0.015704 -0.021579 0.013551 0.010821 0.013630 -0.011224 0.00000 1.63902875e+00 1.31794438e+00 2.31182618e-02 1.96064964e+02 3.64637071e+00 1.41738085e+02 -9.70767968e-01 -1.24875359e-01 1.37965039e+02 -27.5656 -16.2768 0.0004 0.0007 0.0009 15.0795 56.8458 75.1401 83.4238 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 56.2937 75.0582 83.3622 121.7215 147.4002 170.6024 205.6031 218.2770 233.4018 251.5220 261.3419 266.3583 269.5709 290.5363 350.8676 370.5273 394.8776 421.4293 434.0617 462.9832 482.4132 492.4469 499.6172 510.9052 580.0356 584.9761 624.1429 663.9381 675.1267 718.6152 760.1074 780.9610 786.9977 818.3103 833.9582 845.9741 853.0537 904.9581 912.6701 922.6962 929.6736 936.8392 940.8170 969.2024 988.8928 1037.3177 1050.7724 1053.0358 1054.8037 1070.1173 1084.7527 1096.6923 1099.1869 1133.2404 1137.1146 1144.2013 1154.1099 1157.9859 1168.8869 1190.5402 1225.9495 1238.4867 1255.4430 1261.5772 1264.8369 1273.6361 1273.8125 1305.5337 1307.7552 1315.4900 1316.6012 1332.2617 1335.5616 1338.4036 1341.1553 1344.9816 1349.3332 1352.5142 1359.5146 1371.2184 1382.9031 1449.9184 1457.6834 1459.4563 1460.9734 1463.5704 1470.1207 1471.0412 1473.6048 1476.5266 1482.6834 1630.3855 1633.6239 2956.8465 2956.9601 2958.5412 2962.4505 2963.0103 2967.1381 2968.9276 2971.6549 2978.0613 2984.4642 2986.4686 3015.7100 3022.1025 3026.2040 3026.6354 3030.0461 3032.5115 3037.8490 3045.3179 3048.4982 3057.9422 3490.5242 3546.6159 3619.4427 4.4346 3.5410 3.2117 3.1338 3.5127 2.9830 2.2507 2.0702 3.3537 1.5275 3.0077 2.2481 2.1973 2.5850 1.7476 1.7761 2.9885 3.1959 3.0365 1.7460 1.9777 1.9546 1.8413 3.2622 1.3291 3.6197 2.9613 3.2284 3.3092 6.1654 2.8291 1.6804 1.4844 2.0002 2.6532 1.8905 1.7602 2.5069 2.1568 1.4138 1.9776 2.5384 1.4118 2.5363 1.7965 2.4453 1.7451 1.8406 1.5317 1.9931 2.2479 1.6540 1.5975 1.4403 1.6872 1.7426 2.7908 2.5567 1.4062 2.9390 2.0934 1.6411 1.3596 1.2844 1.3450 1.5582 1.2696 1.3445 1.5281 1.6739 1.6338 1.4896 1.3894 1.4107 1.4668 1.4887 1.4084 1.4935 1.4240 1.9391 1.3590 1.0871 1.0837 1.0869 1.0880 1.0857 1.0841 1.0857 1.0859 1.0975 1.0912 1.1258 6.6057 1.0618 1.0612 1.0637 1.0587 1.0651 1.0663 1.0611 1.0607 1.0837 1.0625 1.0646 1.1012 1.1012 1.0957 1.0954 1.0980 1.0970 1.0997 1.1017 1.1019 1.1008 1.0446 1.0771 1.0994 0.0083 0.0118 0.0131 0.0274 0.0450 0.0512 0.0561 0.0581 0.1076 0.0569 0.1210 0.0940 0.0941 0.1286 0.1268 0.1437 0.2746 0.3344 0.3371 0.2205 0.2712 0.2793 0.2708 0.5017 0.2635 0.7298 0.6797 0.8385 0.8887 1.8759 0.9630 0.6038 0.5417 0.7891 1.0872 0.7971 0.7547 1.2096 1.0585 0.7092 1.0071 1.3126 0.7363 1.4037 1.0351 1.5503 1.1353 1.2025 1.0041 1.3447 1.5585 1.1721 1.1372 1.0898 1.2854 1.3442 2.1902 2.0199 1.1320 2.4543 1.8537 1.4831 1.2626 1.2045 1.2678 1.4893 1.2137 1.3502 1.5398 1.7066 1.6686 1.5578 1.4602 1.4889 1.5545 1.5867 1.5108 1.6097 1.5507 2.1481 1.5313 1.3466 1.3567 1.3640 1.3683 1.3702 1.3804 1.3843 1.3893 1.4097 1.4134 1.7631 10.3866 5.4693 5.4667 5.4859 5.4744 5.5094 5.5308 5.5108 5.5186 5.6627 5.5760 5.5942 5.9004 5.9254 5.9122 5.9122 5.9398 5.9438 5.9792 6.0198 6.0332 6.0648 7.4985 7.9826 8.4858 0.6170 0.7447 0.0472 2.0919 1.1316 1.7987 5.7116 4.0276 0.8263 26.5092 2.7969 0.7472 14.8214 10.4397 1.4417 1.2896 1.7016 2.6504 12.3032 129.4187 126.1063 0.7907 14.1249 15.9161 84.1357 6.9458 7.7402 1.1560 0.1223 15.6648 16.9503 3.5641 0.4331 0.2625 4.9970 4.5334 15.0433 0.4382 9.9138 8.2360 5.4728 3.4701 4.1133 23.5212 5.9463 3.8784 0.9566 1.7063 0.5269 2.8339 7.1803 1.5769 0.7444 2.3952 2.6043 0.7798 13.3486 19.5605 2.0163 5.8489 2.2869 67.9475 13.8254 1.1029 4.9496 4.5254 2.2131 3.3266 14.5208 36.4391 20.5331 3.5365 0.0708 7.4959 2.1020 12.3134 0.1412 4.1135 1.0349 52.5358 6.6291 4.3599 1.5435 7.4455 9.5780 4.7643 2.9373 5.9045 37.3923 16.8720 7.5454 88.2921 310.8991 31.7973 26.9511 17.5835 26.3434 29.6927 28.9663 24.1677 44.1263 33.7963 58.1908 56.8039 37.3021 58.7761 41.2767 90.8176 67.3291 19.7074 32.9927 76.6744 20.5420 53.7742 2.2910 8.9080 3.0573 8 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 0.02 0.04 0.23 0.01 0.03 0.03 0.00 0.03 0.20 0.01 0.02 0.02 0.00 0.02 0.04 0.00 0.05 0.09 0.08 -0.01 0.00 -0.04 0.03 -0.04 0.06 -0.04 -0.04 -0.11 0.05 -0.01 0.01 0.04 0.11 0.08 -0.05 -0.07 -0.05 -0.02 -0.11 0.06 -0.08 -0.11 -0.12 0.03 -0.08 0.03 -0.07 -0.13 -0.05 -0.05 -0.16 -0.01 0.14 0.08 0.10 -0.01 0.03 0.10 -0.02 0.01 -0.02 0.02 -0.02 -0.09 0.06 -0.03 0.15 -0.05 -0.01 0.03 -0.05 -0.08 -0.13 0.04 -0.06 -0.15 0.09 0.04 0.01 0.03 0.07 0.05 -0.05 -0.07 0.13 -0.08 -0.09 -0.08 -0.02 -0.14 -0.07 -0.01 -0.13 0.10 -0.08 -0.06 0.11 -0.14 -0.17 -0.20 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