Gaussian 09 GINC-KIMIK2026 CBGUSER 000212614 EM64L-G09RevD.01 18-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 286.2194999999998 0 1 AuxInfo=1/0/N:23,8,21,22,16,17,6,7,10,19,20,14,15,4,5,9,11,18,12,13,3,1,2/E:(3,4)(7,8)(10,11)(14,15)/CRV:1.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3/rA:48OONCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s1s10;s1;s2s12;s12;s13;s14;s15s16;s2;s18;s18;s19;s20;s21s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20359.inp" -scrdir="/scratch/" chk=000212614.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 000212614 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 11 12 13 18 4 5 9 6 24 25 7 26 27 8 28 29 8 30 31 32 33 10 34 35 11 36 37 38 39 13 14 15 16 40 17 41 17 42 43 19 20 21 44 22 45 23 46 23 47 48 1.4701 1.3641 1.4006 1.3904 1.5005 1.501 1.5002 1.5379 1.1113 1.1114 1.5379 1.111 1.1124 1.5338 1.1046 1.1083 1.5337 1.1047 1.1085 1.1054 1.1062 1.5386 1.1168 1.11 1.5255 1.1112 1.1073 1.1011 1.105 1.4221 1.3999 1.3919 1.4008 1.0856 1.4017 1.0898 1.3956 1.0902 1.0876 1.3996 1.4077 1.3982 1.0863 1.3922 1.087 1.3973 1.0896 1.4028 1.0898 1.0864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 11 13 4 4 5 3 3 3 6 6 24 3 3 3 7 7 26 4 4 4 8 8 28 5 5 5 8 8 30 6 6 6 7 7 32 3 3 3 10 10 34 9 9 9 11 11 36 1 1 1 10 10 38 1 1 13 2 2 12 12 12 16 13 13 17 14 14 17 15 15 16 2 2 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 1 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 12 18 5 9 9 6 24 25 24 25 25 7 26 27 26 27 27 8 28 29 28 29 29 8 30 31 30 31 31 7 32 33 32 33 33 10 34 35 34 35 35 11 36 37 36 37 37 10 38 39 38 39 39 13 14 14 12 15 15 16 40 40 17 41 41 17 42 42 16 43 43 19 20 20 21 44 44 22 45 45 23 46 46 23 47 47 22 48 48 118.1699 118.0141 110.9878 110.9457 110.5693 109.9035 107.7633 112.691 109.5641 109.8314 106.9917 109.8862 112.731 107.5945 109.8939 109.4977 107.1372 111.0197 109.7183 109.3351 110.5602 109.5707 106.5273 111.1345 109.6857 109.2858 110.554 109.5655 106.4986 109.8973 110.1917 110.1642 110.1839 110.1672 106.1777 109.5093 109.6021 113.2975 108.2438 109.8015 106.2301 111.7805 108.9272 110.7959 109.2552 109.2254 106.7157 102.451 107.7584 109.2006 112.9673 112.5888 111.3388 114.544 126.2312 119.2194 121.3167 117.2925 121.0906 119.2931 120.9231 119.7809 119.0847 119.6104 121.304 121.1411 119.0857 119.773 120.1661 119.5672 120.2666 124.857 112.7385 122.362 118.0826 120.959 120.9584 118.1594 119.7657 122.0749 120.7234 119.401 119.8748 120.6162 119.625 119.7588 120.0561 120.1217 119.8216 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 11 11 18 18 13 13 5 5 5 9 9 9 4 4 4 9 9 9 4 4 4 5 5 5 3 3 3 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 3 3 3 34 34 34 35 35 35 9 9 9 36 36 36 37 37 37 1 1 14 14 1 1 13 13 2 2 12 12 12 12 40 40 13 13 41 41 14 14 42 42 2 2 20 20 2 2 19 19 18 18 44 44 18 18 45 45 19 19 46 46 20 20 47 47 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 11 11 11 12 12 13 13 18 18 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 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 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 10 38 39 13 14 12 15 19 20 6 24 25 6 24 25 7 26 27 7 26 27 10 34 35 10 34 35 8 28 29 8 28 29 8 28 29 8 30 31 8 30 31 8 30 31 7 32 33 7 32 33 7 32 33 6 32 33 6 32 33 6 32 33 11 36 37 11 36 37 11 36 37 1 38 39 1 38 39 1 38 39 2 15 2 15 16 40 16 40 17 41 17 41 17 42 17 42 16 43 16 43 15 43 15 43 21 44 21 44 22 45 22 45 23 46 23 46 23 47 23 47 22 48 22 48 21 48 21 48 170.4767 -70.1623 50.9105 -168.4004 12.46 71.1031 -115.1243 12.2968 -170.0348 -59.8488 -179.1862 63.0027 176.7998 57.4624 -60.3487 59.7041 -63.2435 178.8516 -176.7287 60.3237 -57.5811 -83.7876 157.6094 39.1599 152.6209 34.0178 -84.4317 57.5164 -179.978 -63.4896 175.7466 -61.7477 54.7406 -67.0046 55.5011 171.9894 -57.3004 -179.853 63.7401 67.3023 -55.2503 -171.6572 -175.2748 62.1726 -54.2343 -55.1223 -176.7283 66.4449 -177.1388 61.2552 -55.5716 65.7449 -55.8611 -172.6879 55.0563 176.667 -66.5091 177.1057 -61.2836 55.5403 -65.8198 55.7909 172.6148 -67.0529 172.1203 55.0244 52.3895 -68.4373 174.4668 167.9503 47.1235 -69.9724 -78.3876 165.9659 38.7828 42.2482 -73.3983 159.4186 158.6382 42.9917 -84.1913 -5.0123 -178.5489 174.1925 0.6559 178.3818 -1.0045 -0.7214 179.8923 -173.8639 5.8014 -0.0764 179.5889 0.227 -179.6535 179.6204 -0.2601 -0.4296 179.6864 179.9109 0.027 0.3594 -179.7575 -179.7609 0.1222 177.2146 -2.7407 -0.2395 179.8052 -177.5327 2.4948 0.2023 -179.7702 0.1961 -179.4546 -179.8486 0.5006 -0.1199 179.8976 179.8519 -0.1305 -0.1226 -179.8244 179.5265 -0.1752 0.0836 179.7863 -179.9339 -0.2313 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 278 288 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17766 NPrTT= 89811 LenC2= 15648 LenP2D= 48660. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 6.02D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 278 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00318 0.00429 0.00448 0.00491 0.00543 0.00598 0.00748 0.00843 0.01535 0.01854 0.01969 0.01995 0.02021 0.02030 0.02082 0.02085 0.02091 0.02095 0.02099 0.02104 0.02109 0.02115 0.02118 0.02122 0.02122 0.02135 0.02142 0.02146 0.02258 0.02935 0.03579 0.03937 0.04063 0.04256 0.04417 0.04842 0.04884 0.04990 0.05064 0.05413 0.05488 0.05821 0.05912 0.06058 0.06611 0.07619 0.07883 0.07945 0.07970 0.08303 0.08466 0.08947 0.09064 0.09182 0.09298 0.10937 0.11960 0.12369 0.12470 0.12779 0.13463 0.15225 0.15918 0.15976 0.15985 0.15999 0.16000 0.16000 0.16006 0.16010 0.16016 0.16092 0.18445 0.21182 0.21980 0.21999 0.22002 0.22243 0.22619 0.23163 0.23617 0.23739 0.24361 0.24669 0.25026 0.25214 0.26284 0.27462 0.28005 0.28285 0.28757 0.29109 0.29938 0.30341 0.31891 0.31942 0.32050 0.32376 0.32454 0.32480 0.32507 0.32622 0.32747 0.32776 0.32829 0.32990 0.33046 0.33132 0.33170 0.33185 0.33216 0.33531 0.34788 0.34804 0.34841 0.34859 0.35042 0.35120 0.35178 0.35241 0.35364 0.35800 0.38536 0.41177 0.41662 0.41836 0.43703 0.44447 0.45132 0.45378 0.45639 0.45812 0.46032 0.46658 0.47002 0.47870 0.50142 0.53996 RFO step: Lambda=-1.54770383D-07. 1 2 3 0.00214143 0.00000479 0.00000000 0.00000089 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 2.80076 2.63175 2.68121 2.67608 2.80724 2.81061 2.80779 2.91565 2.08906 2.12364 2.91408 2.12231 2.08868 2.92049 2.09245 2.09274 2.92117 2.09256 2.09293 2.09118 2.09771 2.92015 2.08806 2.11490 2.88865 2.09093 2.09269 2.09545 2.09388 2.69698 2.67774 2.65532 2.67315 2.06684 2.67461 2.06833 2.66724 2.07029 2.06839 2.67159 2.67089 2.67144 2.06853 2.66582 2.06762 2.67218 2.07189 2.67659 2.07081 2.06949 2.06250 2.08828 1.93819 1.96757 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-3.13914 3.13098 -0.00738 0.00119 3.13955 -3.14019 -0.00183 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000101 0.000018 0.009969 0.002141 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.439220e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 11 12 13 18 4 5 9 6 24 25 7 26 27 8 28 29 8 30 31 32 33 10 34 35 11 36 37 38 39 13 14 15 16 40 17 41 17 42 43 19 20 21 44 22 45 23 46 23 47 48 1.4821 1.3927 1.4188 1.4161 1.4855 1.4873 1.4858 1.5429 1.1055 1.1238 1.5421 1.1231 1.1053 1.5455 1.1073 1.1074 1.5458 1.1073 1.1075 1.1066 1.1101 1.5453 1.105 1.1192 1.5286 1.1065 1.1074 1.1089 1.108 1.4272 1.417 1.4051 1.4146 1.0937 1.4153 1.0945 1.4114 1.0955 1.0945 1.4137 1.4134 1.4137 1.0946 1.4107 1.0941 1.4141 1.0964 1.4164 1.0958 1.0951 -DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 11 13 4 4 5 3 3 3 6 6 24 3 3 3 7 7 26 4 4 4 8 8 28 5 5 5 8 8 30 6 6 6 7 7 32 3 3 3 10 10 34 9 9 9 11 11 36 1 1 1 10 10 38 1 1 13 2 2 12 12 12 16 13 13 17 14 14 17 15 15 16 2 2 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 1 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 12 18 5 9 9 6 24 25 24 25 25 7 26 27 26 27 27 8 28 29 28 29 29 8 30 31 30 31 31 7 32 33 32 33 33 10 34 35 34 35 35 11 36 37 36 37 37 10 38 39 38 39 39 13 14 14 12 15 15 16 40 40 17 41 41 17 42 42 16 43 43 19 20 20 21 44 44 22 45 45 23 46 46 23 47 47 22 48 48 118.1724 119.6498 111.0501 112.7335 112.3315 111.2638 108.9839 110.6401 109.7859 109.0506 107.0215 111.0517 111.06 108.1326 108.8708 110.4621 107.1935 110.6636 109.4317 108.7697 110.7023 109.5132 107.6896 110.7442 109.429 108.7446 110.6594 109.507 107.6836 110.0293 110.6007 109.2605 110.6294 109.2853 106.9692 112.5342 108.1782 111.5882 108.135 109.1459 107.0478 112.4541 109.2272 110.6132 109.0826 108.2525 107.0538 106.4757 109.0039 109.5398 111.5355 109.9565 110.2405 115.9953 125.1818 118.8205 120.551 118.4818 120.7304 120.1496 120.1916 119.6576 120.1829 118.2527 121.5636 120.6601 119.2369 120.1024 119.4449 120.0083 120.5467 123.476 115.4533 121.0155 118.9742 120.3452 120.6796 119.3016 118.9469 121.7515 120.7922 119.1843 120.0212 120.5551 119.3875 120.0574 119.3614 120.3071 120.3313 -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 = -0.0001|-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 = 0.0001|-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 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 12 12 12 11 11 18 18 13 13 5 5 5 9 9 9 4 4 4 9 9 9 4 4 4 5 5 5 3 3 3 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 3 3 3 34 34 34 35 35 35 9 9 9 36 36 36 37 37 37 1 1 14 14 1 1 13 13 2 2 12 12 12 12 40 40 13 13 41 41 14 14 42 42 2 2 20 20 2 2 19 19 18 18 44 44 18 18 45 45 19 19 46 46 20 20 47 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 11 11 11 12 12 13 13 18 18 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 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 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 10 38 39 13 14 12 15 19 20 6 24 25 6 24 25 7 26 27 7 26 27 10 34 35 10 34 35 8 28 29 8 28 29 8 28 29 8 30 31 8 30 31 8 30 31 7 32 33 7 32 33 7 32 33 6 32 33 6 32 33 6 32 33 11 36 37 11 36 37 11 36 37 1 38 39 1 38 39 1 38 39 2 15 2 15 16 40 16 40 17 41 17 41 17 42 17 42 16 43 16 43 15 43 15 43 21 44 21 44 22 45 22 45 23 46 23 46 23 47 23 47 22 48 22 48 21 48 21 -178.8521 -58.4065 62.2904 178.7612 -0.6642 70.8085 -114.7406 13.7465 -168.937 -59.0904 179.7112 62.2994 173.8472 52.6487 -64.7631 59.1371 -62.1673 -179.5164 -173.5805 65.1151 -52.234 -77.3381 163.2602 45.7583 156.2827 36.881 -80.6209 56.5632 178.818 -63.782 177.2913 -60.4539 56.9461 -65.75 56.5048 173.9048 -56.7829 -179.035 63.5883 65.7972 -56.4549 -173.8317 -176.7532 60.9947 -56.3821 -53.7666 -176.2906 66.2174 -175.2753 62.2008 -55.2912 66.1337 -56.3902 -173.8822 53.9779 176.4848 -65.9911 175.5085 -61.9846 55.5395 -65.938 56.5689 174.093 -63.275 175.4742 57.8916 56.1518 -65.099 177.3184 172.2727 51.0219 -66.5606 -68.7435 172.4553 49.8411 52.5899 -66.2113 171.1745 168.7484 49.9472 -72.667 -3.8663 -178.1916 175.5976 1.2723 178.523 -1.0737 -0.8875 179.5158 -175.1777 4.4957 -0.7372 178.9362 -0.0242 -179.7352 179.5747 -0.1364 -0.1925 179.8839 -179.8549 0.2215 0.5738 -179.5031 -179.7177 0.2055 177.2428 -2.3898 0.0702 -179.5624 -177.4401 2.5429 -0.0518 179.9311 -0.0193 -179.4667 179.612 0.1647 -0.0179 179.9667 179.9996 -0.0157 -0.0487 -179.8661 179.394 -0.4233 0.0676 179.8849 -179.917 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.2194999999998 AuxInfo=1/0/N:23,8,21,22,16,17,6,7,10,19,20,14,15,4,5,9,11,18,12,13,3,1,2/E:(3,4)(7,8)(10,11)(14,15)/CRV:1.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3/rA:48OONCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s1s10;s1;s2s12;s12;s13;s14;s15s16;s2;s18;s18;s19;s20;s21s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.719141 0.000000 3.868674 5.879142 0.000000 5.080685 7.227304 1.500504 0.000000 4.616074 6.105149 1.500960 2.473405 0.000000 6.135449 8.330970 2.487517 1.537872 2.929370 0.000000 5.752020 7.364192 2.487670 2.927705 1.537928 2.511194 0.000000 6.664740 8.527508 2.936797 2.531746 2.533473 1.533802 1.533727 0.000000 3.016737 4.854456 1.500228 2.472176 2.466951 3.828200 3.824788 4.345821 0.000000 2.335659 4.691412 2.481898 3.183108 3.762505 4.475423 4.911470 5.336528 1.538629 0.000000 1.470095 4.178555 3.038736 4.033287 4.121489 4.994213 5.068281 5.746795 2.536986 1.525481 0.000000 1.364076 2.460600 4.798633 6.112150 5.314284 6.977185 6.280675 7.364847 4.185786 3.628513 2.432129 0.000000 2.344042 1.400625 5.714694 7.106497 5.986115 8.033786 7.047717 8.255281 4.954883 4.633215 3.695048 1.422067 0.000000 2.465331 3.723162 5.311335 6.550660 5.842927 7.169197 6.520731 7.583581 5.029224 4.368521 2.902226 1.399934 2.434282 0.000000 3.639710 2.384702 6.875528 8.300827 7.013957 9.102247 7.928977 9.226829 6.255315 5.952802 4.872805 2.450254 1.391856 2.824389 0.000000 3.708281 4.175803 6.543551 7.832094 6.890579 8.352272 7.464620 8.633402 6.311862 5.746785 4.297991 2.416790 2.779598 1.400762 2.424537 0.000000 4.165704 3.668151 7.234508 8.619614 7.418144 9.242012 8.116935 9.397122 6.839290 6.417792 5.109384 2.807573 2.408050 2.435514 1.401686 1.395587 0.000000 3.002275 1.390377 5.225347 6.573849 5.231638 7.698488 6.571696 7.740728 4.197544 4.464909 4.281606 3.133132 2.392539 4.446281 3.401783 5.047374 4.637069 0.000000 3.231872 2.473162 4.525077 5.952525 4.214754 6.896876 5.443695 6.727419 3.832559 4.452320 4.222324 3.310585 2.860939 4.418486 3.741043 5.020641 4.749555 1.399631 0.000000 3.943605 2.329761 5.839967 7.029089 5.869316 8.292241 7.319591 8.359348 4.620022 4.957064 5.139433 4.337517 3.618983 5.709318 4.592273 6.359068 5.902714 1.407694 2.459632 0.000000 4.295562 3.711017 4.502997 5.799466 3.871023 6.720731 5.121664 6.347106 3.911973 4.928454 5.045587 4.605660 4.253636 5.685068 5.106729 6.339094 6.099414 2.399262 1.398217 2.811681 0.000000 4.843310 3.614832 5.806811 6.886385 5.608307 8.128832 7.061134 8.036596 4.676120 5.380944 5.821861 5.377649 4.785655 6.720355 5.747319 7.426146 7.018782 2.402009 2.814258 1.392217 2.425639 0.000000 4.994692 4.155604 5.180753 6.290064 4.664615 7.370542 6.019844 7.059534 4.343744 5.370268 5.784464 5.492780 5.044617 6.715266 5.965393 7.423106 7.107764 2.771169 2.429773 2.428028 1.397310 1.402784 0.000000 4.960778 7.315187 2.122260 1.111307 3.420626 2.178220 3.920306 3.491278 2.670715 2.827628 3.761051 6.068634 7.167843 6.464049 8.398762 7.809204 8.677423 6.825089 6.396527 7.254904 6.415256 7.260020 6.855456 0.000000 5.684189 7.594222 2.184835 1.111443 2.792144 2.181766 3.377902 2.837271 2.769837 3.708123 4.800016 6.796818 7.661617 7.390813 8.904491 8.674303 9.357325 6.796679 6.208031 7.048991 5.837215 6.714519 6.106890 1.786678 0.000000 5.239237 6.447995 2.185406 2.794581 1.111025 3.383650 2.182305 2.842614 2.763389 4.249206 4.878032 6.031826 6.551428 6.721814 7.622162 7.767504 8.175582 5.399689 4.421910 5.796414 3.746988 5.283628 4.261782 3.798732 2.655465 0.000000 4.108379 5.283134 2.121280 3.420037 1.112434 3.919833 2.178253 3.492678 2.662765 3.855729 3.917314 4.604090 5.124351 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9.099386 10.116805 8.758787 8.103372 9.285302 8.003242 9.191446 8.569028 2.514869 2.486779 4.161563 4.973393 0.000000 5.671969 8.099345 2.770757 2.169446 3.350819 1.107431 2.819426 2.181327 4.109793 4.481392 4.578842 6.380744 7.585988 6.311626 8.560090 7.458739 8.511216 7.706878 6.979889 8.457683 7.083780 8.535140 7.888207 2.481977 3.094780 4.046345 4.168830 1.788203 0.000000 6.296104 7.653109 3.448495 3.926057 2.177189 3.501670 1.107333 2.196265 4.637364 5.887508 6.041452 6.892097 7.522267 7.280212 8.434620 8.218186 8.761348 6.702550 5.557254 7.262343 4.954176 6.802816 5.673081 4.973060 4.160131 2.482506 2.527731 4.357584 3.841494 0.000000 5.253311 6.986896 2.765363 3.343951 2.168465 2.817783 1.107532 2.181641 4.101198 4.980469 4.812980 5.722496 6.569288 5.859776 7.425236 6.805154 7.538147 6.323435 5.244300 7.147525 5.107800 7.037592 6.088185 4.164224 4.040364 3.091700 2.487572 3.841322 2.652539 1.788262 0.000000 7.302573 9.284939 3.946531 3.505477 3.506191 2.194651 2.195337 1.106606 5.403719 6.317368 6.534897 7.967053 8.932893 8.043860 9.859367 9.063542 9.926252 8.569185 7.566330 9.204521 7.231079 8.921736 7.962048 4.347131 3.842136 3.839289 4.354556 2.560570 2.505453 2.559320 2.507305 0.000000 7.069352 8.950959 3.379906 2.827441 2.827147 2.180013 2.180653 1.110060 4.618612 5.774590 6.373548 7.974772 8.859525 8.339706 9.954127 9.496828 10.252288 8.097488 7.234264 8.478056 6.727680 8.043651 7.168466 3.834237 2.654375 2.651678 3.839803 2.497797 3.093277 2.499433 3.093941 1.781530 0.000000 2.618382 4.165195 2.110198 3.393561 2.534456 4.604141 3.988996 4.857240 1.104952 2.161416 2.749874 3.823485 4.436998 4.852586 5.784154 6.110550 6.512210 3.484715 3.324889 3.819485 3.509665 3.980117 3.840042 3.719710 3.675620 2.871027 2.230943 5.510468 4.823383 4.614742 4.207237 5.864996 5.112946 0.000000 3.927935 5.725983 2.164212 2.660783 2.928142 4.150903 4.331269 4.657937 1.119159 2.185134 3.507781 5.274774 6.035643 6.176030 7.413527 7.532634 8.079152 5.111779 5.073192 5.150528 5.060354 5.139210 5.096835 2.842404 2.516050 2.816686 3.251288 4.780202 4.658656 5.051123 4.824831 5.749643 4.651660 1.788439 0.000000 2.578160 4.638459 3.461122 4.098381 4.616751 5.497488 5.904154 6.350032 2.176762 1.106473 2.160287 3.910340 4.777679 4.775994 6.122776 6.127767 6.705865 4.655679 5.090377 4.900804 5.696143 5.529070 5.903616 3.691937 4.435104 4.944170 4.611214 6.138508 5.564319 6.759483 5.981690 7.336031 6.651489 2.519709 2.450125 0.000000 3.365796 5.934902 2.778209 2.889749 4.228380 4.149849 5.199974 5.292770 2.195255 1.107405 2.150202 4.572085 5.750816 5.017863 7.006995 6.426885 7.303153 5.901297 5.982734 6.346585 6.495965 6.830683 6.905617 2.166553 3.441536 4.671970 4.580852 4.653001 4.140843 6.210041 5.234589 6.190817 5.688196 3.089590 2.573027 1.780259 0.000000 2.120503 4.702176 4.028838 4.688519 5.259536 5.582403 6.081707 6.568612 3.521928 2.193316 1.108867 2.740664 4.068981 2.843152 5.091410 4.185214 5.145186 5.181003 5.379244 6.013111 6.358043 6.898508 7.059044 4.151578 5.514226 6.031745 5.182849 6.286129 5.137403 7.039089 5.697189 7.304630 7.241223 3.800901 4.358424 2.562267 2.446147 0.000000 2.126707 4.761654 2.662234 3.547522 3.716728 4.210902 4.354749 4.974341 2.727779 2.172684 1.108035 2.776062 4.107669 2.894698 5.152789 4.254072 5.219560 4.827655 4.548631 5.785348 5.318670 6.401584 6.202898 3.375579 4.505521 4.649047 3.661384 5.093193 3.726686 5.297766 3.892733 5.666519 5.738460 2.970764 3.789840 3.078426 2.572347 1.818644 0.000000 2.776217 4.647008 5.005597 5.885981 5.844823 6.324327 6.280276 7.024346 4.953467 4.115912 2.595156 2.182404 3.445349 1.093722 3.922290 2.174477 3.441471 5.281181 5.164264 6.497548 6.319130 7.440393 7.371765 5.617771 6.881955 6.848010 5.530085 7.167142 5.593877 7.099998 5.538861 7.520037 7.911127 4.912611 6.007472 4.640996 4.508590 2.350472 2.387898 0.000000 4.542178 2.616619 7.805627 9.192708 7.960495 9.913296 8.738665 10.049677 7.239776 6.939772 5.873314 3.440281 2.151364 3.922734 1.094514 3.444807 2.196110 3.603607 4.041132 4.654607 5.334146 5.808478 6.103345 9.274699 9.866457 8.681685 7.030790 10.951220 9.504527 9.069089 8.206276 10.671722 10.700290 6.425052 8.084899 6.865323 7.896257 6.079562 6.143104 5.016446 0.000000 4.657926 5.327129 7.243986 8.229270 7.813404 8.501324 8.081195 8.995124 7.223776 6.499848 4.974931 3.441052 3.911204 2.171424 3.436807 1.095548 2.177953 6.209011 6.083842 7.548383 7.358326 8.599339 8.525830 8.055398 9.235304 8.852701 7.296017 9.379887 7.685100 8.716805 7.192363 9.339014 9.944570 6.959152 8.297313 6.892500 6.979688 4.704090 4.774929 2.490860 4.358626 0.000000 5.329274 4.603432 8.418353 9.652290 8.726228 10.095754 9.179230 10.358032 8.159075 7.631057 6.237292 3.940572 3.435236 3.448823 2.179625 2.181868 1.094545 5.601040 5.668647 6.858587 6.984349 7.972549 8.036551 9.623205 10.529734 9.652878 7.943932 11.082482 9.435159 9.613636 8.395110 10.790187 11.201603 7.578148 9.165308 7.789708 8.373912 6.170077 6.252289 4.346161 2.535717 2.517211 0.000000 3.201271 2.758388 4.776293 6.247965 4.497864 6.831409 5.214766 6.643982 4.590410 5.006044 4.284100 2.924245 2.612942 3.775296 3.306866 4.276669 4.090558 2.181859 1.094621 3.451268 2.185348 3.926894 3.452192 6.674055 6.832092 5.205920 3.473217 7.925938 6.617829 5.415264 4.834312 7.282614 7.209740 3.680695 5.462861 5.333550 5.996140 5.104059 4.145823 4.459703 3.720305 5.197310 4.921958 0.000000 4.346213 2.572158 6.535654 7.813642 6.602244 9.033222 7.969604 9.121467 5.375318 5.552188 5.616239 4.729576 3.974632 6.125062 4.924298 6.777082 6.278265 2.166031 3.441102 1.094135 3.920775 2.193551 3.456606 7.990776 7.955466 6.720404 5.797357 9.949675 9.161144 8.241889 8.058321 10.074404 9.299579 4.440146 5.583494 4.994271 6.609722 6.208684 6.289175 6.860089 4.803496 7.869792 7.089599 4.339548 0.000000 4.988940 4.655143 4.852473 6.211730 3.876575 6.684995 4.508041 6.007905 4.899644 5.954632 5.783416 5.208498 4.988917 6.102639 5.734877 6.719593 6.567181 3.427386 2.170736 3.923287 1.096397 3.439294 2.180137 6.970401 6.475324 4.169722 2.825251 7.738218 6.803236 4.239278 4.554454 6.641086 6.273314 3.973899 5.444621 6.330963 6.879256 6.812573 5.532739 6.582659 5.941546 7.568249 7.324792 2.506856 5.017068 0.000000 5.802592 4.560919 6.595903 7.787805 6.197840 8.926584 7.528918 8.671037 5.646008 6.427993 6.839820 6.413051 5.833675 7.793368 6.812826 8.547685 8.128594 3.428542 3.928114 2.169805 3.438650 1.095826 2.182156 8.244265 7.651633 5.952459 5.437159 9.803633 9.301707 7.522784 7.898884 9.623277 8.593418 4.690814 5.566657 6.054912 7.427041 7.686875 7.289117 8.410812 6.688722 9.618178 8.943310 5.022699 2.524323 4.348639 0.000000 6.059243 5.330235 5.822163 7.026631 4.908742 7.820252 5.917964 7.179660 5.425795 6.607336 6.910956 6.599850 6.216710 7.787183 7.128346 8.527863 8.246101 3.917606 3.450080 3.447233 2.182148 2.184512 1.095125 7.765444 6.915424 4.637325 4.089872 8.744558 8.223727 5.615926 6.342834 7.987839 7.084689 4.478664 5.498058 6.653940 7.549218 7.940691 6.975975 8.300791 7.137694 9.498586 9.041752 4.356806 4.365423 2.515255 2.518293 0.000000 0.3203976 0.1718490 0.1347837 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= 272 272 272 272 272 MxSgAt= 48 MxSgA2= 48. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17766 NPrTT= 89811 LenC2= 15585 LenP2D= 48199. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 6.47D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 271 271 271 271 271 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -980.577633784616 -980.681922553005 -0.104288768390 -980.909995149984 -0.228072596979 -980.924222515574 -0.014227365590 -980.973250844279 -0.049028328705 -980.974785312052 -0.001534467773 -980.974887762131 -0.000102450079 -980.974916187611 -0.000028425480 -980.974206053122 0.000710134489 -980.974208586923 -0.000002533801 -980.974208075739 0.000000511184 -980.974209542070 -0.000001466331 -980.974209562711 -0.000000020641 -980.974209567867 -0.000000005155 -980.974209568133 -0.000000000266 -980.974209568168 -0.000000000035 -980.974209568155 0.000000000013 -980.974209568 17 9.766555135952e+02 -6.162065770862e+03 2.265130539908e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188556. IVT= 257206 IEndB= 257206 NGot= 939524096 MDV= 165429421 LenX= 165429421 LenY= 165350580 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.05575610e-01 3.92010318e-01 -4.87367311e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006712098 -0.001482954 0.006605927 0.005557773 0.005857442 0.000194955 -0.006903846 -0.013489359 0.010845154 0.010719950 0.007335270 -0.006189956 0.008676656 0.007253177 -0.006857189 -0.002229093 0.006320041 0.001089227 0.002291133 -0.004786264 -0.003630567 -0.003982315 0.000810247 -0.005041361 0.007891678 0.001036804 -0.007438534 -0.005143527 0.006544223 0.004710802 0.000896762 -0.003799467 0.009648464 0.008504868 -0.011093109 0.002527329 0.008287113 0.002819083 -0.002177776 -0.002768148 0.003789474 -0.002461451 0.003274663 -0.001778496 -0.000628776 0.002542290 0.006927161 -0.009184987 0.009663071 -0.003991503 -0.006268980 0.002739039 -0.001500932 0.014008114 0.003345275 0.002591467 -0.003730293 -0.000608385 -0.000099578 -0.002159934 -0.006021234 -0.003326424 -0.006965288 -0.003761082 -0.005076602 0.010177877 -0.008115692 -0.006702850 0.001745810 -0.001288435 -0.002766927 -0.000799748 -0.001631492 -0.005205852 0.002463167 -0.003642131 -0.001465249 0.004073122 -0.003314496 0.001884407 0.001796439 -0.001993260 0.000630929 0.001351858 0.001056914 -0.001212174 0.000768883 -0.000604276 -0.002402192 -0.000202216 0.000258809 0.000761018 0.001729327 -0.000521497 0.000362996 -0.001129953 -0.000553772 -0.001343974 0.002374742 -0.005318730 0.006328385 -0.000712470 -0.004613818 -0.000208378 0.000935931 0.001219201 0.002160599 -0.003518890 -0.001483165 -0.000732171 -0.000262338 -0.001191717 0.005785110 -0.001198501 -0.003895040 0.002570181 -0.000170203 -0.003243230 0.004495193 -0.000863171 0.000724329 -0.002234499 0.002085298 0.001150395 0.002151706 -0.002884814 0.003928771 -0.000874135 -0.003055312 0.002039547 0.001697804 -0.004618273 0.003355038 0.001727601 0.002243884 -0.002571967 -0.001022330 -0.003490752 -0.001066285 -0.001654709 0.003804594 -0.004944541 -0.003590190 0.000460827 0.014008114 0.004595724 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -980.984434486656 -980.984494026854 -0.000059540198 -980.984433887289 0.000060139565 -980.984432575412 0.000001311877 -980.984435141066 -0.000002565654 -980.984435359623 -0.000000218557 -980.984435482687 -0.000000123063 -980.984435487964 -0.000000005278 -980.984435488143 -0.000000000179 -980.984435488236 -0.000000000093 -980.984435488229 0.000000000007 -980.984435488 11 9.759136658478e+02 -6.110158723894e+03 2.239654512322e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188556. IVT= 257206 IEndB= 257206 NGot= 939524096 MDV= 165429421 LenX= 165429421 LenY= 165350580 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.792840 -18.788942 -13.980889 -9.967011 -9.961694 -9.960607 -9.947104 -9.911759 -9.909114 -9.908669 -9.908183 -9.908019 -9.907637 -9.905234 -9.904230 -9.903890 -9.900989 -9.899015 -9.898300 -9.896361 -9.887855 -9.887767 -9.885665 -0.979959 -0.960787 -0.833320 -0.780144 -0.766238 -0.724736 -0.701767 -0.690389 -0.673098 -0.672919 -0.667914 -0.652836 -0.616500 -0.572611 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32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.249230 -0.286965 -0.099593 -0.354708 -0.360636 -0.399448 -0.400772 -0.399638 -0.357994 -0.437284 -0.299729 0.269811 0.143049 -0.356756 -0.348108 -0.235447 -0.232089 0.387560 -0.369971 -0.410115 -0.198711 -0.194033 -0.281441 0.202376 0.180503 0.177942 0.214176 0.193408 0.201762 0.191770 0.201789 0.213374 0.192862 0.250930 0.196603 0.222657 0.194530 0.210425 0.242493 0.257311 0.260937 0.226295 0.231855 0.265605 0.261712 0.220811 0.228765 0.231358 0.00000 -9.96061 -9.94710 -9.91176 -9.90911 -9.90867 -9.90818 -9.90802 -9.90764 -9.90523 -9.90423 -9.90389 -9.90099 -9.89901 -9.89830 -9.89636 -9.88786 -9.88777 -9.88567 -0.97996 -0.96079 -0.83332 -0.78014 -0.76624 -0.72474 -0.70177 -0.69039 -0.67310 -0.67292 -0.66791 -0.65284 -0.61650 -0.57261 -0.56926 -0.55415 -0.54566 -0.54384 -0.52268 -0.51251 -0.49181 -0.48458 -0.47006 -0.44169 -0.43406 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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 48 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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|48 H 1S|2S 1.13232 0.85935 0.94297 0.91307 1.06407 1.15804 1.21037 0.25000 0.33234 0.40070 1.13226 0.85942 0.93850 0.91417 1.15363 1.15103 1.14474 0.33689 0.33725 0.33639 1.15941 0.83087 0.82889 0.76916 1.03108 0.93249 1.04309 0.19791 0.07671 0.22321 1.17434 0.81420 0.73131 0.62687 0.84502 0.88218 0.89865 0.11495 0.14499 0.12147 1.17435 0.81417 0.73095 0.63469 0.92627 0.81159 0.88611 0.20532 0.09160 0.09621 1.17429 0.81423 0.72419 0.62227 0.91015 0.88021 0.86784 0.16045 0.13753 0.10226 1.17429 0.81423 0.72383 0.62207 0.88663 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1.17435 0.81411 0.74975 0.54858 0.87099 0.84147 0.91581 0.15286 0.16325 0.15784 1.17443 0.81414 0.75561 0.52731 0.85112 0.82122 0.92799 0.13574 0.14105 0.07127 1.17443 0.81417 0.75700 0.51593 0.84726 0.82283 0.93028 0.08321 0.15169 0.09790 1.17439 0.81421 0.75206 0.52855 0.86910 0.84189 0.90001 0.19385 0.21119 -0.01824 0.51951 0.27802 0.50992 0.32041 0.51045 0.32357 0.51789 0.24508 0.51394 0.29483 0.51239 0.28781 0.51392 0.29566 0.51228 0.28661 0.51568 0.27146 0.51302 0.29756 0.51231 0.24236 0.51289 0.29831 0.50949 0.26722 0.51263 0.29271 0.51530 0.27762 0.50904 0.25461 0.51593 0.23066 0.51152 0.23240 0.51583 0.25969 0.51536 0.25526 0.51235 0.23132 0.51190 0.23403 0.51583 0.25979 0.51610 0.25796 0.51594 0.25691 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.263206 -0.304281 -0.092839 -0.353973 -0.371267 -0.393419 -0.391727 -0.398090 -0.341686 -0.446587 -0.284831 0.277297 0.144632 -0.342797 -0.334929 -0.238757 -0.232994 0.383382 -0.350055 -0.389006 -0.219878 -0.194705 -0.267013 0.202470 0.169673 0.165977 0.237030 0.191229 0.199803 0.190422 0.201111 0.212862 0.189418 0.245333 0.188798 0.223296 0.194662 0.207085 0.236350 0.253407 0.256071 0.224485 0.229378 0.256334 0.254066 0.224375 0.225944 0.227151 0.00000 -8.41510929e-01 5.47305445e-01 -4.81641310e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1389 1.3911 -1.2242 2.8300 -133.1048 -130.6709 -132.9941 1.7342 -6.7209 -2.3379 -0.8483 1.5857 -0.7375 1.7342 -6.7209 -2.3379 15.6930 31.7149 10.6653 -17.9478 -3.8582 -34.6883 8.3620 -4.7594 0.8130 -6.6650 -6574.0419 -3094.0041 -1729.0636 312.7253 -392.5768 494.1803 503.2628 -246.0262 441.0355 -1639.6843 -1394.5006 -751.3082 154.9986 -120.7099 166.0455 0 -980.9844355 4.21E-9 2.969E-5 -0.6306568,1.1789543,-0.5482975,1.2893486,-4.9968585,-1.7381972 C01 [X(C20H25N1O2)] -0.8415109 0.5473054 -0.4816413 @ -0.000031252 -0.000020129 0.000094710 0.000047634 -0.000086267 -0.000085605 0.000005179 -0.000030067 0.000007498 -0.000009615 0.000028493 -0.000017865 0.000011098 0.000037538 -0.000010119 0.000007950 0.000018867 -0.000016840 0.000003881 -0.000026428 -0.000017050 -0.000028033 -0.000008736 -0.000013827 0.000051846 0.000030810 0.000040478 -0.000002394 -0.000029946 -0.000027671 -0.000028842 0.000047550 -0.000036227 0.000084680 -0.000053508 -0.000094360 -0.000135787 0.000073952 0.000060734 0.000058573 -0.000024145 -0.000042197 0.000045359 0.000031287 -0.000040133 -0.000037214 0.000005704 0.000016165 0.000005703 -0.000049862 0.000047345 -0.000021206 0.000035602 0.000075542 -0.000019722 -0.000033529 -0.000013343 -0.000003040 0.000013736 -0.000019952 0.000018434 0.000007026 0.000020551 -0.000011068 0.000000572 -0.000015157 0.000016306 0.000022294 0.000019574 0.000007719 0.000002796 0.000001145 0.000000068 0.000002751 -0.000003973 -0.000011991 -0.000002301 0.000006498 -0.000014320 -0.000002078 -0.000005288 0.000005636 -0.000003454 -0.000001343 0.000003787 -0.000005389 -0.000006149 -0.000008047 0.000012432 0.000005105 0.000001758 0.000007664 0.000009883 0.000016511 0.000004190 0.000004545 0.000011000 0.000009505 0.000000058 -0.000004018 -0.000005113 0.000000831 0.000007594 0.000006240 -0.000020824 -0.000008168 0.000010156 0.000000385 -0.000006013 0.000019938 -0.000009244 0.000007542 -0.000012965 -0.000006159 0.000001858 -0.000000783 0.000003128 0.000008185 -0.000011765 0.000016532 -0.000014320 -0.000012736 0.000017405 -0.000007506 -0.000011362 0.000008777 -0.000011993 -0.000021818 0.000008397 0.000005606 -0.000001709 0.000012454 -0.000012322 0.000004781 0.000000582 -0.000002716 -0.000000779 0.000015802 -0.000006172 0.000011881 0.000000867 0.000001851 0.000009100 0.000008335 286.2194999999998 AuxInfo=1/0/N:23,8,21,22,16,17,6,7,10,19,20,14,15,4,5,9,11,18,12,13,3,1,2/E:(3,4)(7,8)(10,11)(14,15)/CRV:1.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3/rA:48OONCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s1s10;s1;s2s12;s12;s13;s14;s15s16;s2;s18;s18;s19;s20;s21s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000212614 EM64L-G09RevD.01 18-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C20H25NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.2194999999998 0 1 AuxInfo=1/0/N:23,8,21,22,16,17,6,7,10,19,20,14,15,4,5,9,11,18,12,13,3,1,2/E:(3,4)(7,8)(10,11)(14,15)/CRV:1.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3/rA:48OONCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s1s10;s1;s2s12;s12;s13;s14;s15s16;s2;s18;s18;s19;s20;s21s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30821.inp" -scrdir="/scratch/" chk=000212614-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 000212614 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000270 0.000063 0.076347 0.024920 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.491797e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1913.6060853762 280 652 280 84 84 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.2194999999998 AuxInfo=1/0/N:23,8,21,22,16,17,6,7,10,19,20,14,15,4,5,9,11,18,12,13,3,1,2/E:(3,4)(7,8)(10,11)(14,15)/CRV:1.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3/rA:48OONCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s1s10;s1;s2s12;s12;s13;s14;s15s16;s2;s18;s18;s19;s20;s21s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.760207 0.000000 3.753524 5.908538 0.000000 4.952223 7.289277 1.485527 0.000000 4.513705 6.141420 1.487309 2.450728 0.000000 5.940747 8.277833 2.499953 1.542895 2.931968 0.000000 5.564119 7.248523 2.497550 2.928451 1.542062 2.532676 0.000000 6.483899 8.474436 2.950007 2.540043 2.540894 1.545455 1.545818 0.000000 3.005837 5.043265 1.485816 2.473939 2.469631 3.837194 3.831611 4.367846 0.000000 2.412121 4.876439 2.520981 3.176586 3.809418 4.483936 4.964284 5.371996 1.545278 0.000000 1.482100 4.240822 3.068795 3.954671 4.211748 4.913480 5.125607 5.738386 2.555175 1.528608 0.000000 1.392661 2.471541 4.807510 6.039029 5.403131 6.817378 6.237402 7.274334 4.298212 3.724965 2.466804 0.000000 2.391372 1.418836 5.784215 7.129162 6.133507 7.946788 7.032057 8.226730 5.158596 4.791381 3.753785 1.427183 0.000000 2.494280 3.751851 5.343039 6.417482 6.015908 6.954675 6.568810 7.500532 5.127440 4.408603 2.912653 1.417000 2.448372 0.000000 3.693434 2.426720 6.999394 8.339231 7.272142 9.023853 8.009380 9.251551 6.500731 6.103826 4.926890 2.461861 1.405135 2.828626 0.000000 3.762961 4.231783 6.642791 7.744755 7.174018 8.168197 7.606096 8.614466 6.479904 5.814362 4.326221 2.454059 2.815676 1.414572 2.441192 0.000000 4.235197 3.727679 7.379632 8.618053 7.742581 9.130132 8.275678 9.434433 7.076910 6.541921 5.164355 2.846050 2.444857 2.455499 1.415341 1.411442 0.000000 3.070280 1.416121 5.326317 6.760627 5.277060 7.739311 6.434431 7.731431 4.522372 4.796411 4.447214 3.181793 2.450802 4.508477 3.477562 5.134179 4.727813 0.000000 3.323890 2.492523 4.791685 6.274168 4.452661 7.033276 5.407389 6.819573 4.368016 4.926304 4.497509 3.370660 2.912655 4.482632 3.796209 5.094507 4.819706 1.413747 0.000000 4.005302 2.392369 5.855231 7.203569 5.751015 8.325315 7.059100 8.285797 4.854117 5.256045 5.273722 4.393646 3.696744 5.780752 4.697760 6.463021 6.018736 1.413374 2.460789 0.000000 4.394276 3.759719 4.836830 6.255504 4.113743 6.956819 5.041990 6.482741 4.553199 5.488484 5.361842 4.675043 4.322249 5.752863 5.178448 6.415004 6.177216 2.435855 1.413663 2.826929 0.000000 4.926297 3.694369 5.886933 7.182557 5.486441 8.253657 6.774426 8.002839 5.019746 5.784799 6.023343 5.453168 4.880735 6.805410 5.865876 7.539291 7.144588 2.437064 2.832300 1.410694 2.443314 0.000000 5.097961 4.235445 5.408326 6.726218 4.695204 7.595963 5.805777 7.123534 4.880986 5.897449 6.069435 5.578364 5.141267 6.802772 6.074769 7.528226 7.221637 2.822482 2.458593 2.455146 1.414055 1.416391 0.000000 4.848918 7.382954 2.120687 1.105481 3.403352 2.181136 3.930435 3.498833 2.661885 2.802215 3.635693 5.961213 7.156567 6.253717 8.369903 7.619119 8.579999 7.043301 6.728310 7.502567 6.896645 7.649808 7.362364 0.000000 5.632301 7.786101 2.155597 1.123782 2.740799 2.185245 3.351019 2.825762 2.790371 3.709503 4.755929 6.818492 7.806793 7.343075 9.077921 8.687413 9.478629 7.131797 6.698765 7.369933 6.496509 7.183722 6.750161 1.792290 0.000000 5.239057 6.679548 2.161912 2.746217 1.123078 3.354691 2.181638 2.824157 2.793613 4.291915 4.985390 6.241504 6.872815 6.982671 8.068230 8.163038 8.657898 5.683351 4.953947 5.896180 4.368306 5.409488 4.628351 3.746915 2.556289 0.000000 4.027400 5.271621 2.111150 3.395648 1.105282 3.932052 2.188902 3.504534 2.638951 3.917099 4.086798 4.780295 5.320649 5.509570 6.417762 6.574176 6.983544 4.326538 3.394832 4.872716 3.042011 4.626838 3.766597 4.217035 3.734880 1.793549 0.000000 6.861312 9.275726 3.449641 2.177912 3.927848 1.107277 3.501891 2.196449 4.642744 5.179865 5.728962 7.779210 8.952211 7.872644 10.043035 9.099387 10.116806 8.758787 8.103372 9.285302 8.003243 9.191446 8.569028 2.514870 2.486779 4.161563 4.973393 0.000000 5.671969 8.099345 2.770757 2.169446 3.350819 1.107431 2.819426 2.181326 4.109793 4.481392 4.578842 6.380744 7.585989 6.311626 8.560091 7.458739 8.511217 7.706878 6.979889 8.457683 7.083780 8.535141 7.888207 2.481977 3.094781 4.046345 4.168829 1.788204 0.000000 6.296104 7.653109 3.448495 3.926058 2.177190 3.501671 1.107334 2.196265 4.637365 5.887509 6.041453 6.892098 7.522268 7.280213 8.434621 8.218186 8.761349 6.702551 5.557255 7.262344 4.954177 6.802817 5.673081 4.973061 4.160132 2.482507 2.527732 4.357585 3.841494 0.000000 5.253311 6.986896 2.765363 3.343952 2.168465 2.817783 1.107532 2.181641 4.101198 4.980470 4.812980 5.722496 6.569288 5.859776 7.425237 6.805155 7.538148 6.323435 5.244301 7.147525 5.107801 7.037592 6.088185 4.164224 4.040365 3.091700 2.487572 3.841322 2.652539 1.788262 0.000000 7.302573 9.284939 3.946531 3.505477 3.506192 2.194651 2.195338 1.106607 5.403719 6.317368 6.534897 7.967053 8.932894 8.043860 9.859368 9.063542 9.926253 8.569185 7.566330 9.204521 7.231080 8.921736 7.962048 4.347131 3.842137 3.839290 4.354556 2.560570 2.505453 2.559320 2.507305 0.000000 7.069352 8.950959 3.379907 2.827442 2.827147 2.180014 2.180653 1.110060 4.618612 5.774590 6.373548 7.974772 8.859526 8.339706 9.954128 9.496828 10.252288 8.097488 7.234264 8.478057 6.727680 8.043651 7.168466 3.834238 2.654376 2.651678 3.839802 2.497797 3.093277 2.499433 3.093941 1.781529 0.000000 2.618382 4.165195 2.110198 3.393561 2.534456 4.604140 3.988995 4.857240 1.104952 2.161417 2.749874 3.823484 4.436998 4.852585 5.784155 6.110550 6.512210 3.484714 3.324889 3.819485 3.509665 3.980117 3.840043 3.719710 3.675621 2.871027 2.230943 5.510468 4.823383 4.614742 4.207237 5.864997 5.112947 0.000000 3.927935 5.725983 2.164212 2.660784 2.928142 4.150903 4.331269 4.657937 1.119160 2.185134 3.507781 5.274774 6.035644 6.176030 7.413528 7.532634 8.079152 5.111779 5.073193 5.150528 5.060355 5.139210 5.096835 2.842404 2.516050 2.816686 3.251288 4.780202 4.658657 5.051124 4.824832 5.749644 4.651660 1.788439 0.000000 2.578160 4.638459 3.461123 4.098381 4.616751 5.497488 5.904153 6.350032 2.176762 1.106473 2.160288 3.910339 4.777680 4.775995 6.122776 6.127767 6.705865 4.655679 5.090377 4.900804 5.696143 5.529070 5.903616 3.691937 4.435105 4.944170 4.611214 6.138508 5.564319 6.759484 5.981690 7.336031 6.651489 2.519709 2.450125 0.000000 3.365796 5.934902 2.778209 2.889749 4.228380 4.149849 5.199973 5.292770 2.195255 1.107404 2.150201 4.572085 5.750816 5.017863 7.006995 6.426885 7.303152 5.901297 5.982733 6.346585 6.495965 6.830682 6.905617 2.166553 3.441536 4.671969 4.580851 4.653001 4.140844 6.210041 5.234589 6.190817 5.688197 3.089590 2.573027 1.780259 0.000000 2.120502 4.702175 4.028838 4.688519 5.259536 5.582403 6.081707 6.568611 3.521928 2.193316 1.108866 2.740664 4.068981 2.843152 5.091410 4.185214 5.145186 5.181002 5.379243 6.013111 6.358042 6.898508 7.059044 4.151578 5.514226 6.031744 5.182848 6.286130 5.137403 7.039090 5.697189 7.304630 7.241223 3.800901 4.358424 2.562267 2.446147 0.000000 2.126707 4.761654 2.662234 3.547522 3.716728 4.210902 4.354749 4.974341 2.727779 2.172685 1.108035 2.776063 4.107670 2.894698 5.152790 4.254073 5.219560 4.827656 4.548632 5.785349 5.318671 6.401585 6.202899 3.375579 4.505521 4.649047 3.661384 5.093192 3.726686 5.297766 3.892733 5.666519 5.738460 2.970765 3.789840 3.078426 2.572347 1.818644 0.000000 2.776217 4.647009 5.005596 5.885981 5.844822 6.324326 6.280276 7.024346 4.953467 4.115912 2.595156 2.182405 3.445349 1.093723 3.922291 2.174477 3.441472 5.281182 5.164264 6.497548 6.319130 7.440394 7.371765 5.617770 6.881955 6.848009 5.530085 7.167142 5.593876 7.099998 5.538861 7.520037 7.911127 4.912611 6.007472 4.640996 4.508589 2.350472 2.387897 0.000000 4.542178 2.616619 7.805627 9.192708 7.960494 9.913295 8.738664 10.049676 7.239776 6.939773 5.873313 3.440281 2.151363 3.922735 1.094514 3.444807 2.196110 3.603607 4.041131 4.654606 5.334145 5.808479 6.103345 9.274699 9.866457 8.681685 7.030789 10.951220 9.504526 9.069090 8.206276 10.671722 10.700289 6.425051 8.084899 6.865323 7.896256 6.079562 6.143105 5.016447 0.000000 4.657926 5.327129 7.243986 8.229271 7.813404 8.501324 8.081195 8.995124 7.223776 6.499849 4.974932 3.441052 3.911204 2.171425 3.436807 1.095547 2.177953 6.209012 6.083842 7.548383 7.358327 8.599340 8.525830 8.055398 9.235304 8.852701 7.296017 9.379888 7.685101 8.716806 7.192364 9.339015 9.944571 6.959153 8.297314 6.892501 6.979688 4.704091 4.774930 2.490861 4.358626 0.000000 5.329273 4.603431 8.418353 9.652290 8.726227 10.095754 9.179230 10.358032 8.159074 7.631057 6.237291 3.940572 3.435235 3.448823 2.179624 2.181868 1.094544 5.601039 5.668646 6.858586 6.984348 7.972549 8.036551 9.623204 10.529734 9.652877 7.943931 11.082483 9.435159 9.613636 8.395110 10.790187 11.201603 7.578147 9.165308 7.789708 8.373912 6.170076 6.252289 4.346162 2.535717 2.517210 0.000000 3.201272 2.758387 4.776292 6.247966 4.497864 6.831409 5.214766 6.643982 4.590410 5.006044 4.284100 2.924245 2.612942 3.775297 3.306866 4.276670 4.090558 2.181859 1.094620 3.451268 2.185348 3.926894 3.452192 6.674055 6.832093 5.205920 3.473217 7.925938 6.617829 5.415265 4.834312 7.282614 7.209740 3.680695 5.462861 5.333551 5.996139 5.104059 4.145824 4.459703 3.720305 5.197310 4.921958 0.000000 4.346213 2.572159 6.535654 7.813642 6.602244 9.033222 7.969604 9.121467 5.375319 5.552188 5.616239 4.729576 3.974632 6.125062 4.924299 6.777083 6.278266 2.166032 3.441103 1.094136 3.920775 2.193552 3.456606 7.990776 7.955466 6.720404 5.797357 9.949675 9.161144 8.241890 8.058321 10.074404 9.299579 4.440146 5.583494 4.994271 6.609721 6.208684 6.289176 6.860089 4.803496 7.869792 7.089599 4.339548 0.000000 4.988940 4.655141 4.852472 6.211730 3.876574 6.684994 4.508041 6.007905 4.899643 5.954632 5.783415 5.208497 4.988917 6.102639 5.734877 6.719593 6.567181 3.427385 2.170735 3.923286 1.096397 3.439294 2.180137 6.970401 6.475324 4.169722 2.825251 7.738218 6.803236 4.239279 4.554454 6.641086 6.273314 3.973898 5.444621 6.330962 6.879255 6.812572 5.532739 6.582659 5.941545 7.568249 7.324791 2.506856 5.017068 0.000000 5.802592 4.560919 6.595903 7.787806 6.197839 8.926583 7.528917 8.671036 5.646009 6.427993 6.839820 6.413050 5.833675 7.793368 6.812827 8.547686 8.128595 3.428542 3.928115 2.169806 3.438649 1.095825 2.182156 8.244265 7.651633 5.952458 5.437159 9.803633 9.301706 7.522784 7.898884 9.623277 8.593417 4.690814 5.566657 6.054912 7.427040 7.686875 7.289117 8.410812 6.688722 9.618179 8.943310 5.022699 2.524323 4.348638 0.000000 6.059243 5.330235 5.822163 7.026631 4.908741 7.820252 5.917963 7.179659 5.425795 6.607337 6.910956 6.599849 6.216710 7.787183 7.128347 8.527864 8.246102 3.917606 3.450080 3.447233 2.182148 2.184513 1.095125 7.765444 6.915424 4.637324 4.089872 8.744558 8.223727 5.615925 6.342834 7.987838 7.084689 4.478664 5.498059 6.653940 7.549217 7.940691 6.975975 8.300791 7.137694 9.498586 9.041752 4.356806 4.365424 2.515254 2.518293 0.000000 C20H25NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.2194999999998 AuxInfo=1/0/N:23,8,21,22,16,17,6,7,10,19,20,14,15,4,5,9,11,18,12,13,3,1,2/E:(3,4)(7,8)(10,11)(14,15)/CRV:1.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3/rA:48OONCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s1s10;s1;s2s12;s12;s13;s14;s15s16;s2;s18;s18;s19;s20;s21s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3203975 0.1718490 0.1347837 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= 17766 NPrTT= 89811 LenC2= 15585 LenP2D= 48199. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 6.47D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 271 271 271 271 271 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -980.603511808400 -980.698586660477 -0.095074852078 -980.918538479381 -0.219951818903 -980.933772001255 -0.015233521875 -980.982303345069 -0.048531343814 -980.984074830098 -0.001771485029 -980.984182288525 -0.000107458427 -980.984212047136 -0.000029758611 -980.984330170739 -0.000118123603 -980.984330681557 -0.000000510817 -980.984331005551 -0.000000323994 -980.984331296454 -0.000000290903 -980.984331320726 -0.000000024272 -980.984331321769 -0.000000001044 -980.984331321888 -0.000000000119 -980.984331321945 -0.000000000057 -980.984331321959 -0.000000000014 -980.984331322 17 9.759142373557e+02 -6.110159479614e+03 2.239654825560e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189024. IVT= 257674 IEndB= 257674 NGot= 939524096 MDV= 165428953 LenX= 165428953 LenY= 165350112 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= 39340 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523332 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784945390. 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.65D-14 1.00D-09 XBig12= 3.96D+02 9.84D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.65D-14 1.00D-09 XBig12= 9.93D+01 1.71D+00. 144 vectors produced by pass 2 Test12= 1.65D-14 1.00D-09 XBig12= 4.12D-01 5.79D-02. 144 vectors produced by pass 3 Test12= 1.65D-14 1.00D-09 XBig12= 1.11D-04 6.67D-04. 78 vectors produced by pass 4 Test12= 1.65D-14 1.00D-09 XBig12= 2.39D-08 1.02D-05. 6 vectors produced by pass 5 Test12= 1.65D-14 1.00D-09 XBig12= 3.51D-12 1.13D-07. 3 vectors produced by pass 6 Test12= 1.65D-14 1.00D-09 XBig12= 1.14D-15 3.09D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 663 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.123 20.554 248.503 5.165 18.620 185.126 387.879 37.076 445.364 6.738 55.791 344.259 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5814.200S 2017-11-18T10:34:27.000+01:00 -18.79284 -18.78893 -13.98089 -9.96699 -9.96170 -9.96060 -9.94710 -9.91175 -9.90911 -9.90866 -9.90816 -9.90802 -9.90762 -9.90523 -9.90424 -9.90388 -9.90099 -9.89902 -9.89830 -9.89635 -9.88785 -9.88776 -9.88567 -0.97996 -0.96078 -0.83332 -0.78013 -0.76624 -0.72473 -0.70176 -0.69039 -0.67310 -0.67292 -0.66791 -0.65284 -0.61650 -0.57261 -0.56926 -0.55415 -0.54566 -0.54384 -0.52268 -0.51250 -0.49180 -0.48458 -0.47006 -0.44169 -0.43405 -0.43163 -0.42399 -0.41490 -0.41125 -0.40435 -0.39497 -0.39130 -0.38950 -0.37994 -0.37316 -0.36858 -0.36282 -0.35502 -0.35074 -0.34725 -0.33849 -0.33209 -0.32667 -0.31887 -0.31851 -0.31495 -0.30840 -0.29682 -0.29595 -0.29123 -0.27911 -0.27772 -0.27537 -0.27429 -0.26555 -0.26341 -0.22265 -0.22249 -0.19609 -0.18679 -0.15919 -0.03952 -0.03474 -0.02671 -0.02152 0.04120 0.07693 0.08510 0.09180 0.09554 0.10052 0.10192 0.10264 0.10423 0.10807 0.11288 0.12288 0.12948 0.13089 0.13388 0.13476 0.13681 0.14133 0.14350 0.14999 0.15558 0.15850 0.16089 0.16340 0.16583 0.17263 0.17761 0.18436 0.19297 0.19593 0.19845 0.20025 0.20513 0.20648 0.21064 0.21649 0.21795 0.22346 0.23102 0.23200 0.24307 0.24871 0.25149 0.25780 0.26204 0.26385 0.26617 0.28008 0.28388 0.28882 0.29508 0.30009 0.30437 0.30719 0.31551 0.31776 0.32300 0.34036 0.34536 0.34664 0.35078 0.35515 0.35918 0.36436 0.36639 0.37108 0.37667 0.37783 0.38136 0.38255 0.38763 0.39406 0.39598 0.40065 0.40496 0.41031 0.42130 0.42288 0.42465 0.43162 0.43451 0.43935 0.44742 0.45263 0.45650 0.46249 0.47296 0.47579 0.48181 0.48856 0.49119 0.49568 0.50051 0.51406 0.52097 0.52973 0.53962 0.55373 0.58383 0.59461 0.59857 0.60761 0.61486 0.62453 0.63414 0.64149 0.65433 0.66998 0.67202 0.68309 0.70146 0.71106 0.72564 0.76783 0.79600 0.82403 0.83902 0.85078 0.85621 0.89959 0.90417 0.90498 0.91305 0.91637 0.92601 0.93912 0.94330 0.94604 0.95956 0.96811 0.97730 0.98274 1.00112 1.01234 1.01880 1.03118 1.03783 1.04918 1.07216 1.09906 1.10622 1.11075 1.12734 1.13261 1.13979 1.15399 1.15849 1.16169 1.16890 1.17993 1.18378 1.20230 1.22216 1.23882 1.24798 1.27069 1.29163 1.30082 1.32180 1.34837 1.37450 1.40677 1.41036 1.46915 1.47415 1.51527 1.58516 1.81145 1.83869 22.27375 22.31286 22.48174 22.52194 22.52858 22.53645 22.56286 22.58273 22.59321 22.59861 22.63246 22.63589 22.64790 22.66206 22.67624 22.67823 22.67899 22.68656 22.77141 22.77551 31.55934 41.57672 41.59199 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.263252 -0.304283 -0.092845 -0.353726 -0.371142 -0.393575 -0.391938 -0.397936 -0.341724 -0.446248 -0.285032 0.277460 0.144870 -0.343091 -0.334949 -0.238740 -0.233007 0.383404 -0.350052 -0.389132 -0.219891 -0.194665 -0.267096 0.202424 0.169614 0.165940 0.236995 0.191223 0.199817 0.190446 0.201153 0.212866 0.189379 0.245325 0.188782 0.223210 0.194581 0.207096 0.236377 0.253485 0.256037 0.224450 0.229351 0.256404 0.254081 0.224392 0.225939 0.227225 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O N C C C C C C C C C C C C C C C C C C C C -0.263252 -0.304283 -0.092845 0.018311 0.031793 -0.002536 -0.000339 0.004309 0.092383 -0.028456 0.158442 0.277460 0.144870 -0.089607 -0.078912 -0.014290 -0.003656 0.383404 -0.093648 -0.135051 0.004501 0.031274 -0.039871 0.00000 1.00806124e+00 -4.50776117e-01 -1.42903996e-01 2.38123495e+02 2.05536185e+01 2.48503103e+02 5.16497290e+00 1.86198334e+01 1.85126477e+02 -18.0528 -7.4196 -1.8783 -0.0009 -0.0007 -0.0003 6.5035 21.2498 28.0624 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -12.4008 21.2124 27.9632 37.2237 47.3732 62.6238 74.1223 99.7349 104.4425 167.0972 180.2450 195.2433 207.2288 235.5667 277.4652 287.1822 295.1720 308.5933 328.6825 372.2716 395.0023 410.1949 411.9213 440.0109 450.4354 485.8601 491.5899 500.3548 532.8409 534.8378 561.7643 593.1875 601.7307 617.0513 689.3542 709.6573 720.9245 741.6876 754.3841 760.8093 772.2871 803.7782 823.1606 832.2061 842.8811 846.3557 852.4455 861.0247 891.6031 897.2789 906.0093 925.3470 936.1903 957.9375 964.1819 967.1663 980.7704 982.5206 984.9532 1017.9406 1019.0614 1035.1590 1040.3218 1057.8054 1076.3136 1080.5278 1094.8073 1109.1596 1118.4027 1123.1168 1149.1676 1153.5357 1157.1006 1165.3121 1167.2693 1175.5434 1184.3779 1198.8703 1205.9266 1246.7062 1255.5934 1264.9354 1265.7803 1268.4728 1288.3071 1292.8870 1307.2131 1328.9252 1338.2301 1342.0273 1346.5343 1351.8237 1364.9665 1369.1743 1381.5488 1387.2830 1391.8896 1434.2801 1442.9294 1445.5076 1451.1784 1460.1863 1462.7957 1463.4125 1467.5831 1470.0059 1473.5053 1484.4258 1487.7379 1582.4891 1595.2451 1600.7096 1613.6874 2817.7151 2827.9890 2865.6294 2963.6022 2965.4405 2982.9365 2983.1732 2998.1311 3027.5001 3029.4847 3033.1768 3035.5246 3043.1766 3045.1480 3052.2893 3060.5481 3124.2442 3134.1242 3135.1177 3150.6017 3152.9913 3161.4611 3163.0269 3172.3507 3174.3773 4.0231 4.4381 4.7155 3.3546 3.8828 4.6676 4.3419 4.5051 3.5756 3.9381 4.6609 2.4335 3.8459 1.8556 2.9783 3.9811 3.4474 5.0887 2.3022 2.6512 1.8878 2.9579 2.6605 3.8518 2.8582 3.5308 3.2216 2.8862 3.9244 2.0153 4.7124 5.5200 5.2593 6.0716 2.2919 3.1012 3.4715 2.5768 1.3745 2.0084 3.4050 1.4716 2.3005 1.2526 1.6904 2.9256 1.5721 2.6054 2.6368 1.4386 2.3031 1.3856 3.1041 1.3087 1.3570 1.3061 1.3480 2.1210 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