Gaussian 09 GINC-KIMIK2030 CBGUSER 000231902 EM64L-G09RevD.01 20-Dec-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 280.19349999999986 0 1 AuxInfo=1/0/N:22,8,9,10,11,15,16,17,18,19,20,6,7,21,12,13,14,4,5,3,1,2/E:(2,3,4,5)(6,7,8,9)(10,11)(12,13)(15,16)(18,19)(21,22)/CRV:10.3,11.3,14.3,15.3,16.3,17.3/rA:48OOONNCCCCCCC3C3C3CCCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s4;s4;s5;s5;s6;s7;s3s12s13;s1s8;s1s9;s2s10;s2s11;s12;s13;s19s20;s21;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s22;s22;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17335.inp" -scrdir="/scratch/" chk=000231902.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 000231902 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 22 15 16 17 18 14 48 6 8 9 7 10 11 12 23 24 13 25 26 15 27 28 16 29 30 17 31 32 18 33 34 14 19 14 20 35 36 37 38 39 40 41 42 21 43 21 44 22 45 46 47 1.4435 1.4421 1.4429 1.4408 1.3703 1.0206 1.5025 1.5007 1.5016 1.5027 1.5006 1.5005 1.5073 1.1154 1.1167 1.5081 1.1129 1.117 1.5356 1.1118 1.1111 1.5371 1.1113 1.1104 1.5356 1.1128 1.1111 1.5378 1.1116 1.1106 1.418 1.3923 1.407 1.4042 1.1035 1.1041 1.1043 1.1036 1.1043 1.1043 1.1044 1.1043 1.4077 1.0929 1.3974 1.0888 1.495 1.0968 1.0997 1.0991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 15 17 14 6 6 8 7 7 10 4 4 4 12 12 23 5 5 5 13 13 25 4 4 4 15 15 27 4 4 4 16 16 29 5 5 5 17 17 31 5 5 5 18 18 33 6 6 14 7 7 14 3 3 12 1 1 1 8 8 35 1 1 1 9 9 37 2 2 2 10 10 39 2 2 2 11 11 41 12 12 21 13 13 21 19 19 20 21 21 21 45 45 46 1 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 16 18 48 8 9 9 10 11 11 12 23 24 23 24 24 13 25 26 25 26 26 15 27 28 27 28 28 16 29 30 29 30 30 17 31 32 31 32 32 18 33 34 33 34 34 14 19 19 14 20 20 12 13 13 8 35 36 35 36 36 9 37 38 37 38 38 10 39 40 39 40 40 11 41 42 41 42 42 21 43 43 21 44 44 20 22 22 45 46 47 46 47 47 112.2839 112.4256 111.4538 110.8362 109.9926 109.6116 111.2736 110.9285 110.0715 110.8136 108.0305 112.9907 108.3235 110.0442 106.4201 110.9827 112.5732 108.0385 110.56 108.1816 106.2664 108.7018 108.1074 112.8783 109.9941 109.9944 107.1231 108.4874 113.0203 108.4138 109.7413 109.7489 107.3897 108.6258 108.3284 112.6307 110.2189 109.9524 107.0601 108.4738 112.6998 108.7101 109.7069 109.8969 107.3285 119.6864 121.6501 118.6471 122.4786 119.0178 118.4391 115.0173 123.6391 121.3418 110.7095 102.3425 108.8312 112.3053 111.7838 110.4366 110.6902 108.9154 102.4157 111.6894 112.2443 110.4733 110.5209 109.039 102.3526 111.9862 112.2449 110.2524 110.6356 102.4311 109.0715 112.1421 111.8542 110.2856 120.8875 118.973 120.135 121.0316 119.3574 119.6099 119.6375 119.5322 120.8289 112.8149 110.9429 111.3746 107.1535 107.0923 107.1732 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 15 15 15 18 18 18 17 17 17 48 48 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 10 10 10 11 11 11 7 7 7 11 11 11 7 7 7 10 10 10 4 4 23 23 24 24 5 5 25 25 26 26 4 4 4 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 5 5 5 33 33 33 34 34 34 6 6 19 19 6 6 14 14 7 7 20 20 7 7 14 14 12 12 43 43 13 13 44 44 19 19 19 20 20 20 1 1 1 1 1 1 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 19 19 19 19 20 20 20 20 21 21 21 21 21 21 15 15 15 16 16 16 17 17 17 18 18 18 14 14 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 14 14 14 14 19 19 19 19 14 14 14 14 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 8 35 36 9 37 38 10 39 40 11 41 42 12 13 12 23 24 12 23 24 15 27 28 15 27 28 16 29 30 16 29 30 13 25 26 13 25 26 17 31 32 17 31 32 18 33 34 18 33 34 14 19 14 19 14 19 14 20 14 20 14 20 1 35 36 1 35 36 1 35 36 1 37 38 1 37 38 1 37 38 2 39 40 2 39 40 2 39 40 2 41 42 2 41 42 2 41 42 3 13 3 13 21 43 21 43 3 12 3 12 21 44 21 44 20 22 20 22 19 22 19 22 45 46 47 45 46 47 -58.056 -177.9292 65.1814 58.2781 -64.8851 178.1122 -58.5164 64.9914 -178.2367 58.5628 178.2606 -64.877 -168.738 11.743 -67.5093 173.9726 56.5187 171.1164 52.5983 -64.8556 179.1922 59.8197 -58.4874 -59.2096 -178.582 63.1109 -178.5881 59.4719 -59.456 59.3083 -62.6318 178.4404 -69.1173 55.408 172.4346 167.9808 -67.494 49.5326 177.7118 57.986 -60.2391 -58.8955 -178.6214 63.1536 -177.621 60.7018 -58.1498 58.7851 -62.8921 178.2563 137.3242 -44.1679 -104.3354 74.1726 11.6283 -169.8637 -42.0909 140.876 -167.7487 15.2182 76.2707 -100.7624 57.7762 171.4855 -63.7376 175.9624 -70.3283 54.4487 -66.2758 47.4335 172.2105 -58.1357 63.4072 -171.8872 65.7868 -172.6703 -47.9648 -176.4245 -54.8816 69.8239 57.693 -64.0934 171.2638 176.2326 54.4462 -70.1966 -65.9724 172.2412 47.5984 -57.7012 -171.3779 64.1165 65.7927 -47.884 -172.3896 -176.4256 69.8978 -54.6078 -1.7185 177.8127 179.7288 -0.74 -178.9089 1.8654 -0.3859 -179.6115 3.8353 -175.6544 -179.1152 1.3951 176.2071 -3.4061 -0.9467 179.4401 0.8236 -179.6144 -179.9596 -0.3977 -0.1405 -179.6967 179.4717 -0.0845 173.4769 -66.2848 53.0091 -6.9664 113.2719 -127.4343 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 281 288 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= 17020 NPrTT= 85618 LenC2= 14632 LenP2D= 45368. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 3.96D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 281 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00283 0.00575 0.00580 0.00710 0.00740 0.00750 0.00830 0.00861 0.01173 0.01184 0.01209 0.01529 0.01563 0.01712 0.01949 0.01974 0.02040 0.02077 0.02097 0.02118 0.02195 0.02385 0.03096 0.03115 0.04258 0.04302 0.04887 0.04936 0.04984 0.05042 0.05099 0.05340 0.05442 0.05476 0.05608 0.05675 0.06163 0.06197 0.06214 0.06242 0.06354 0.06655 0.07154 0.07199 0.08373 0.08406 0.08533 0.08745 0.08854 0.08899 0.09005 0.09120 0.09653 0.09996 0.10578 0.10835 0.10864 0.11556 0.11619 0.11625 0.12150 0.13132 0.13260 0.13733 0.14990 0.15361 0.15471 0.15794 0.15992 0.15997 0.16006 0.16046 0.16139 0.17176 0.18035 0.18968 0.20846 0.21421 0.21501 0.21996 0.23101 0.23276 0.23382 0.24101 0.24958 0.25045 0.26211 0.27589 0.27617 0.28734 0.28997 0.29085 0.30534 0.31401 0.31647 0.31704 0.31806 0.31931 0.31961 0.32056 0.32125 0.32193 0.32319 0.32363 0.32455 0.32473 0.32475 0.32509 0.32551 0.32569 0.32788 0.33067 0.33160 0.33203 0.33212 0.33219 0.33225 0.33259 0.33304 0.33468 0.33704 0.33781 0.34005 0.34485 0.34896 0.37451 0.37854 0.38015 0.38205 0.38494 0.40531 0.41461 0.43186 0.44747 0.45685 0.47115 0.63515 0.97965 RFO step: Lambda=-6.31603805D-08. 1 2 0.00068394 0.00000025 0.00000010 0.00000002 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 A90 A91 A92 A93 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 2.78509 2.78317 2.78430 2.77953 2.64318 1.99441 2.80604 2.80736 2.80458 2.84493 2.82923 2.82089 2.87876 2.09622 2.10797 2.87589 2.10196 2.09667 2.90303 2.08904 2.11609 2.90599 2.11622 2.09200 2.90222 2.08755 2.10383 2.90655 2.10492 2.09010 2.68604 2.66829 2.69767 2.66991 2.08375 2.10118 2.10115 2.08399 2.10049 2.08200 2.08249 2.10116 2.68099 2.07318 2.67519 2.07609 2.87285 2.08677 2.09217 2.09052 1.91169 1.91433 1.83568 1.96139 1.96408 1.92283 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2.82083 2.87875 2.09620 2.10792 2.87594 2.10201 2.09665 2.90300 2.08905 2.11608 2.90596 2.11621 2.09203 2.90227 2.08757 2.10385 2.90655 2.10493 2.09012 2.68592 2.66841 2.69766 2.66990 2.08376 2.10117 2.10116 2.08400 2.10050 2.08200 2.08250 2.10116 2.68091 2.07317 2.67526 2.07609 2.87289 2.08675 2.09216 2.09051 1.91164 1.91427 1.83565 1.96142 1.96405 1.92273 1.95863 1.96366 1.92837 1.97155 1.87313 1.96332 1.90185 1.89862 1.85049 1.94891 1.93885 1.84903 1.93312 1.91586 1.87467 1.91855 1.90039 1.93957 1.91437 1.90653 1.88404 1.91660 1.94991 1.90281 1.90053 1.90963 1.88380 1.91499 1.89477 1.92073 1.92673 1.91367 1.89275 1.91781 1.92810 1.89691 1.91185 1.91721 1.89173 2.08813 2.12492 2.06987 2.08042 2.11974 2.08139 2.08523 2.09682 2.10113 1.94208 1.84001 1.91281 1.94332 1.91012 1.91440 1.94256 1.91325 1.84105 1.90953 1.94150 1.91494 1.93726 1.91785 1.84292 1.91779 1.93697 1.90972 1.94129 1.84420 1.91671 1.93519 1.91544 1.90979 2.13455 2.04573 2.10277 2.12080 2.07730 2.08502 2.05838 2.10929 2.11549 1.94576 1.94482 1.94743 1.87602 1.87999 1.86588 -1.00610 -3.11511 1.10892 1.00765 -1.10724 3.11537 -1.02898 1.09591 -3.12946 1.02282 3.12416 -1.10101 -2.88626 0.25095 -1.25962 2.92694 0.89819 2.84085 0.74423 -1.28452 3.07146 0.97397 -1.09901 -1.00654 -3.10403 1.10617 -3.07287 1.09968 -0.98087 1.00661 -1.10403 3.09861 -1.23738 0.93015 2.96064 2.85805 -1.25761 0.77288 3.08301 0.97602 -1.09302 -0.99322 -3.10021 1.11394 -3.09252 1.07924 -0.99415 0.98651 -1.12491 3.08488 2.64704 -0.51981 -1.55605 1.56027 0.45396 -2.71290 -0.68154 2.52194 -2.85229 0.35120 1.36368 -1.71602 1.01285 3.06004 -1.10375 3.10185 -1.13414 0.98525 -1.11960 0.92760 3.04700 -1.01566 1.10140 -3.06329 1.12448 -3.04164 -0.92316 -3.10350 -0.98644 1.13205 1.01714 -1.10779 3.06089 3.10469 0.97975 -1.13475 -1.09428 3.06397 0.94947 -1.00646 -3.05321 1.11810 1.11470 -0.93204 -3.04392 -3.09248 1.14396 -0.96791 -0.03260 3.11339 3.13346 -0.00373 -3.12720 0.03204 -0.01062 -3.13457 0.08517 -3.06085 -3.11694 0.02023 3.05652 -0.07333 -0.02314 3.13019 0.00800 -3.14091 3.13138 -0.01753 0.00922 -3.12502 3.13903 0.00478 3.03402 -1.15313 0.93114 -0.11513 1.98090 -2.21802 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000011 0.003286 0.000684 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.467906e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 22 15 16 17 18 14 48 6 8 9 7 10 11 12 23 24 13 25 26 15 27 28 16 29 30 17 31 32 18 33 34 14 19 14 20 35 36 37 38 39 40 41 42 21 43 21 44 22 45 46 47 1.4738 1.4728 1.4734 1.4709 1.3987 1.0554 1.4849 1.4856 1.4841 1.5055 1.4972 1.4928 1.5234 1.1093 1.1155 1.5219 1.1123 1.1095 1.5362 1.1055 1.1198 1.5378 1.1199 1.107 1.5358 1.1047 1.1133 1.5381 1.1139 1.106 1.4214 1.412 1.4275 1.4129 1.1027 1.1119 1.1119 1.1028 1.1115 1.1017 1.102 1.1119 1.4187 1.0971 1.4156 1.0986 1.5202 1.1043 1.1071 1.1063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 15 17 14 6 6 8 7 7 10 4 4 4 12 12 23 5 5 5 13 13 25 4 4 4 15 15 27 4 4 4 16 16 29 5 5 5 17 17 31 5 5 5 18 18 33 6 6 14 7 7 14 3 3 12 1 1 1 8 8 35 1 1 1 9 9 37 2 2 2 10 10 39 2 2 2 11 11 41 12 12 21 13 13 21 19 19 20 21 21 21 45 45 46 1 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 16 18 48 8 9 9 10 11 11 12 23 24 23 24 24 13 25 26 25 26 26 15 27 28 27 28 28 16 29 30 29 30 30 17 31 32 31 32 32 18 33 34 33 34 34 14 19 19 14 20 20 12 13 13 8 35 36 35 36 36 9 37 38 37 38 38 10 39 40 39 40 40 11 41 42 41 42 42 21 43 43 21 44 44 20 22 22 45 46 47 46 47 47 109.5318 109.6828 105.1769 112.3794 112.5336 110.1698 112.2158 112.5058 110.4864 112.9711 107.3301 112.4885 108.9662 108.7772 106.0162 111.6555 111.0813 105.9398 110.7667 109.7751 107.4166 109.9235 108.8834 111.1235 109.6875 109.2389 107.9504 109.813 111.7225 109.0189 108.8926 109.4142 107.9365 109.7161 108.5568 110.0464 110.3972 109.6515 108.4511 109.8786 110.4681 108.6808 109.544 109.8532 108.3914 119.6292 121.7575 118.5978 119.19 121.455 119.2612 119.4773 120.1437 120.3785 111.275 105.4216 109.5969 111.3466 109.4404 109.6862 111.2998 109.6214 105.4829 109.4066 111.2419 109.719 110.9968 109.885 105.5878 109.8833 110.9811 109.4197 111.2291 105.6623 109.8209 110.8797 109.7458 109.4219 122.3012 117.2114 120.4797 121.5104 119.0206 119.4655 117.9368 120.8508 121.2111 111.483 111.4318 111.5801 107.4878 107.7157 106.9059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 16 15 15 15 18 18 18 17 17 17 48 48 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 10 10 10 11 11 11 7 7 7 11 11 11 7 7 7 10 10 10 4 4 23 23 24 24 5 5 25 25 26 26 4 4 4 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 5 5 5 33 33 33 34 34 34 6 6 19 19 6 6 14 14 7 7 20 20 7 7 14 14 12 12 43 43 13 13 44 44 19 19 19 20 20 1 1 1 1 1 1 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 19 19 19 19 20 20 20 20 21 21 21 21 21 15 15 15 16 16 16 17 17 17 18 18 18 14 14 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 14 14 14 14 19 19 19 19 14 14 14 14 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 8 35 36 9 37 38 10 39 40 11 41 42 12 13 12 23 24 12 23 24 15 27 28 15 27 28 16 29 30 16 29 30 13 25 26 13 25 26 17 31 32 17 31 32 18 33 34 18 33 34 14 19 14 19 14 19 14 20 14 20 14 20 1 35 36 1 35 36 1 35 36 1 37 38 1 37 38 1 37 38 2 39 40 2 39 40 2 39 40 2 41 42 2 41 42 2 41 42 3 13 3 13 21 43 21 43 3 12 3 12 21 44 21 44 20 22 20 22 19 22 19 22 45 46 47 45 46 -57.6481 -178.4873 63.5338 57.7367 -63.4353 178.5011 -58.957 62.7929 -179.3044 58.6005 178.999 -63.0867 -165.3482 14.388 -72.1782 167.6855 51.4542 162.754 42.6178 -73.6136 175.985 55.8062 -62.9665 -57.6617 -177.8404 63.3868 -176.0652 63.0033 -56.2043 57.6682 -63.2634 177.5291 -70.8901 53.2981 169.6392 163.7695 -72.0423 44.2988 176.6448 55.925 -62.6217 -56.9157 -177.6355 63.8178 -177.1945 61.8311 -56.9651 56.528 -64.4463 176.7575 151.7223 -29.7314 -89.083 89.4632 26.067 -155.3867 -39.0652 144.4817 -163.4298 20.117 78.1125 -98.3407 58.0258 175.3203 -63.2476 177.7159 -64.9896 56.4425 -64.1483 53.1462 174.5783 -58.189 63.1085 -175.5091 64.4333 -174.2692 -52.8868 -177.8088 -56.5113 64.8711 58.2827 -63.4681 175.3764 177.8823 56.1314 -65.0241 -62.6895 175.5597 54.4042 -57.6639 -174.9321 64.067 63.8649 -53.4033 -174.4042 -177.1799 65.5519 -55.4489 -1.8796 178.3848 179.5283 -0.2073 -179.1694 1.8304 -0.6086 -179.6088 4.8859 -175.3803 -178.5822 1.1517 175.1262 -4.1989 -1.3245 179.3504 0.4529 -179.9653 179.4212 -0.997 0.5329 -179.0473 179.8551 0.2749 173.8289 -66.0773 53.3428 -6.6031 113.4907 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 280.19349999999986 AuxInfo=1/0/N:22,8,9,10,11,15,16,17,18,19,20,6,7,21,12,13,14,4,5,3,1,2/E:(2,3,4,5)(6,7,8,9)(10,11)(12,13)(15,16)(18,19)(21,22)/CRV:10.3,11.3,14.3,15.3,16.3,17.3/rA:48OOONNCCCCCCC3C3C3CCCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s4;s4;s5;s5;s6;s7;s3s12s13;s1s8;s1s9;s2s10;s2s11;s12;s13;s19s20;s21;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s22;s22;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.708116 0.000000 6.380607 4.926494 0.000000 2.860748 8.204884 4.011216 0.000000 8.484736 2.854500 2.785282 6.352274 0.000000 4.260733 7.381616 2.745107 1.502523 5.293704 0.000000 8.600105 4.265485 2.979889 6.192330 1.502750 5.082585 0.000000 2.451413 7.533660 4.148508 1.500734 6.083189 2.472629 6.161778 0.000000 2.451232 9.223735 4.975445 1.501629 7.527615 2.460746 7.471406 2.453541 0.000000 8.145752 2.448205 3.505352 6.388579 1.500577 5.630231 2.479175 5.785813 7.627905 0.000000 9.873988 2.449954 3.962295 7.761308 1.500468 6.627478 2.473970 7.509847 8.860646 2.459386 0.000000 5.199041 6.716749 2.352036 2.477672 4.342710 1.507266 3.858289 3.009171 3.796722 4.676518 5.748036 0.000000 7.339495 5.205484 2.448147 4.850375 2.481059 3.833030 1.508093 4.930754 6.196533 3.037768 3.802248 2.462905 0.000000 6.242898 5.466024 1.370317 3.682483 2.958967 2.529768 2.555920 3.888934 4.925392 3.505451 4.335850 1.418032 1.406975 0.000000 1.443485 8.759450 5.682246 2.467412 7.491129 3.815855 7.556755 1.535598 2.871534 7.029258 8.925538 4.376499 6.292327 5.356257 0.000000 1.442104 10.218615 6.297976 2.466012 8.679106 3.807583 8.633456 2.869406 1.537060 8.576241 10.063766 4.937136 7.303184 6.132363 2.396253 0.000000 8.363683 1.442936 4.107485 6.961065 2.466133 6.283841 3.818839 6.187680 8.025532 1.535625 2.874862 5.629608 4.386206 4.517723 7.364495 8.931510 0.000000 10.015023 1.440770 4.494115 8.209216 2.465461 7.169733 3.815976 7.786302 9.177279 2.871723 1.537790 6.525754 4.933626 5.172995 9.149904 10.334309 2.396674 0.000000 5.477794 7.562195 3.629267 2.944777 5.105514 2.532318 4.323482 3.478519 4.334184 5.295593 6.527085 1.392282 2.817453 2.417080 4.523524 5.192679 6.438480 7.460191 0.000000 7.507081 6.281915 3.698561 5.076810 3.686242 4.320355 2.510124 5.202831 6.511602 3.946682 4.936131 2.813538 1.404228 2.415203 6.363392 7.445767 5.401738 6.144458 2.424795 0.000000 6.680030 7.379428 4.162596 4.300376 4.849724 3.827384 3.805488 4.592770 5.725897 4.995348 6.195580 2.435606 2.438778 2.794985 5.575104 6.516668 6.345263 7.305148 1.407664 1.397379 0.000000 7.338882 8.608646 5.656879 5.236867 6.156734 5.039253 5.022825 5.530099 6.602922 6.180956 7.442435 3.795197 3.810834 4.289927 6.214170 7.160958 7.572914 8.608996 2.508221 2.515732 1.495001 0.000000 4.819583 8.188314 3.329120 2.130536 5.947885 1.115408 5.585994 3.423873 2.621678 6.480488 7.194493 2.138474 4.364064 3.136784 4.594918 4.045687 7.186524 7.821160 2.922613 4.779339 4.210558 5.317585 0.000000 4.512471 6.775178 2.241204 2.194407 4.942447 1.116740 5.022259 2.747091 2.797888 5.325018 6.173448 2.161665 4.013718 2.608933 4.175151 4.208638 5.748989 6.523787 3.438142 4.808920 4.593957 5.923640 1.787585 0.000000 9.305023 4.526037 4.048245 6.967358 2.186503 5.967493 1.112911 6.859906 8.321945 2.739048 2.828149 4.626519 2.166048 3.458031 8.163024 9.396880 4.174916 4.232929 4.820085 2.604078 3.999263 4.967199 6.485027 6.008394 0.000000 9.188870 4.813755 3.201416 6.622709 2.132013 5.353340 1.116992 6.800040 7.801882 3.428498 2.616563 4.233714 2.138519 2.959800 8.249758 9.074189 4.595649 4.042511 4.758451 3.092111 4.309158 5.506697 5.658154 5.261296 1.783996 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5.047127 2.705782 2.880311 5.200644 6.075188 2.158463 4.054583 2.642094 4.163855 4.278621 5.546853 6.367240 3.428729 4.834171 4.614305 5.959388 1.776964 0.000000 9.639996 4.567080 3.939565 7.082353 2.169865 5.987062 1.112309 7.193308 8.408828 2.718036 2.869092 4.644492 2.180289 3.456081 8.502724 9.541764 4.166449 4.265301 4.868306 2.687256 4.097992 5.109916 6.419502 6.013519 0.000000 9.472062 4.819076 3.129943 6.697697 2.101163 5.382639 1.109508 7.121362 7.842697 3.408061 2.570184 4.250833 2.165547 2.972074 8.539963 9.143695 4.578786 4.011334 4.784666 3.138213 4.369202 5.590757 5.544396 5.369705 1.790817 0.000000 3.434584 7.508125 4.292545 2.119452 5.865009 2.677134 5.786722 1.105471 3.390211 5.542170 7.318023 2.734139 4.485546 3.655485 2.173999 3.856747 6.109452 7.732959 2.884041 4.549304 3.869781 4.737805 3.723457 2.954898 6.363538 6.508781 0.000000 2.773272 7.652644 4.492675 2.158685 6.416286 2.774375 6.662664 1.119784 2.737201 6.146416 7.735453 3.598120 5.534924 4.388915 2.178885 3.303747 6.319122 7.852215 4.243778 5.944742 5.412524 6.421375 3.696256 2.543964 7.410263 7.285151 1.799723 0.000000 2.771584 9.131081 5.161728 2.164931 7.622629 2.785176 7.739213 2.744748 1.119853 7.802921 8.800540 4.259552 6.593763 5.236153 3.307400 2.175789 7.998301 8.964630 5.002501 7.067330 6.404692 7.402621 2.911312 2.749382 8.663347 8.037317 3.756186 2.570251 0.000000 3.434175 9.849613 5.379820 2.121076 7.879959 2.684516 7.669411 3.392968 1.107037 8.280215 9.074256 3.991704 6.410931 5.163499 3.859066 2.173025 8.758878 9.507785 4.445188 6.676331 5.842440 6.680275 2.297749 3.234482 8.569423 7.819797 4.221104 3.751240 1.800883 0.000000 7.799689 3.436156 3.104660 5.743498 2.124735 4.899434 2.692591 5.340555 7.042837 1.104682 3.405999 3.950268 2.706081 2.975166 6.643958 8.061306 2.182102 3.866119 4.536265 3.520905 4.383952 5.609383 5.721721 4.578126 2.976875 3.726149 4.510953 5.254817 7.067664 7.546293 0.000000 9.593910 2.759074 4.327006 7.474116 2.150262 6.530689 2.772779 7.130580 8.778423 1.113301 2.743079 5.461515 3.563182 4.290295 8.412718 9.833356 2.179013 3.299439 5.932814 4.280343 5.454377 6.523939 7.240019 6.214343 2.532474 3.697872 6.269691 7.048602 8.801432 9.209948 1.799511 0.000000 11.094532 2.771909 4.631503 8.615065 2.152187 7.359920 2.774412 8.646725 9.771798 2.753782 1.113877 6.367718 4.238525 4.961980 10.083931 11.053658 3.314853 2.180061 7.030567 5.222840 6.573604 7.738923 7.746917 6.995892 2.702126 2.904301 7.950208 8.530856 9.736344 9.961062 3.758187 2.570305 0.000000 10.576651 3.434462 3.753844 7.949031 2.123502 6.553459 2.704732 8.237018 8.937940 3.408898 1.106034 5.768880 4.007238 4.370271 9.745878 10.339157 3.862548 2.178181 6.639922 5.220891 6.442769 7.757646 6.726047 6.155408 3.225435 2.307531 7.724024 8.094798 8.853326 8.979242 4.229257 3.754506 1.800398 0.000000 2.062110 9.529935 6.656986 3.440512 8.287363 4.648355 8.325513 2.192961 3.850781 7.787208 9.704061 5.165744 7.044412 6.184158 1.102675 3.333385 8.093206 9.923304 5.154646 7.000237 6.138737 6.630546 5.504179 4.832554 8.863125 9.064971 2.563290 2.488043 4.093162 4.891722 6.748601 8.485523 10.348352 10.160013 0.000000 2.123126 9.991101 6.494961 2.748083 8.250897 4.103588 7.977319 2.175611 3.283140 7.986193 9.713766 4.491618 6.539159 5.751763 1.111895 2.683183 8.586045 10.189053 4.126540 6.258716 5.142390 5.428227 4.781627 4.692962 8.502520 8.606288 2.483689 3.098563 3.997276 4.078426 6.934294 8.647072 10.332011 10.036500 1.810592 0.000000 2.122546 11.117838 6.950220 2.744842 9.179689 4.102466 8.856657 3.279418 2.176535 9.269904 10.544114 5.009921 7.417430 6.390569 2.682448 1.111881 9.837701 11.031849 4.868938 7.289192 6.135547 6.514740 4.218001 4.796411 9.568514 9.220768 4.074702 3.992571 3.096073 2.481558 8.337324 10.070726 11.305253 10.628180 3.669046 2.476833 0.000000 2.062146 11.417473 7.383298 3.438471 9.777676 4.649095 9.691870 3.849758 2.193123 9.872214 11.052014 5.906474 8.367163 7.152168 3.334283 1.102800 10.189709 11.323351 6.138395 8.497829 7.503670 8.095000 4.679407 5.000828 10.515742 10.020223 4.889940 4.090510 2.480841 2.559223 9.008570 10.783810 11.920739 11.116547 4.112714 3.670047 1.811048 0.000000 8.352811 2.126136 3.380095 6.517393 2.759343 5.560575 4.137454 6.117711 7.474693 2.180672 3.289752 5.203115 4.497668 4.188583 7.498944 8.630306 1.111531 2.682281 6.246835 5.678779 6.478202 7.855246 6.263545 4.768554 4.707869 4.789065 5.643580 5.582336 7.122223 7.993745 2.498609 3.100502 4.000928 4.077800 7.543386 8.099969 9.185054 9.385298 0.000000 9.232935 2.063281 4.791005 7.604370 3.444687 6.814050 4.667365 6.969888 8.704514 2.187286 3.860986 6.220314 5.146199 5.230229 8.198365 9.700673 1.101748 3.333613 6.988252 6.060978 6.942740 8.128713 7.638343 6.162075 4.835343 5.510299 6.296946 6.521870 8.445574 9.319751 2.567377 2.492688 4.105850 4.897092 8.060716 8.718595 10.181503 10.532006 1.806569 0.000000 11.628719 2.062289 5.235903 9.351193 3.443290 8.066717 4.669013 9.330639 10.274252 3.857270 2.188219 7.483587 5.913618 6.115826 10.812903 11.628834 3.335068 1.102006 8.471840 7.150673 8.358339 9.691897 8.411018 7.394470 4.976266 4.690040 8.834633 8.926202 9.967792 10.499250 4.897531 4.084694 2.485814 2.564281 11.015012 11.288790 12.093145 12.353680 3.669129 4.114361 0.000000 9.995101 2.123398 3.761502 7.769467 2.764713 6.495887 4.145931 7.786985 8.594070 3.295075 2.181175 6.128704 5.040647 4.863269 9.284775 9.964838 2.683291 1.111884 7.274446 6.403492 7.423272 8.865361 6.838076 5.730044 4.802538 4.238493 7.417283 7.317675 8.223976 8.833769 4.092211 3.993447 3.100164 2.486694 9.532476 9.830278 10.491666 10.641130 2.476608 3.666873 1.807091 0.000000 4.752939 8.606357 4.580492 2.555328 6.169990 2.734442 5.435018 3.160554 3.793398 6.365624 7.580652 2.148032 3.915980 3.416653 3.828653 4.358643 7.401641 8.455950 1.097082 3.432816 2.189821 2.778230 3.155593 3.745155 5.951528 5.853928 2.812183 4.143937 4.675760 3.942701 5.473645 6.944221 8.119455 7.693900 4.661344 3.348968 3.958229 5.397826 7.100875 7.853059 9.497711 8.227653 0.000000 8.642425 6.647715 4.615138 6.207176 4.075627 5.458827 2.761896 6.385593 7.614486 4.332404 5.164807 3.935670 2.170056 3.443142 7.429632 8.496961 5.852459 6.483101 3.428098 1.098619 2.177403 2.765287 5.902291 5.909579 2.439880 3.309062 5.490756 6.952174 8.160388 7.746601 3.929096 4.258369 5.137014 5.401636 7.873660 7.133929 8.268051 9.540915 6.205386 6.342585 7.312038 6.824498 4.349153 0.000000 8.250722 8.823440 6.265204 6.259040 6.322160 6.021640 5.088023 6.421725 7.611372 6.385412 7.527733 4.658650 4.078063 4.890000 7.023265 8.112376 7.835072 8.775921 3.473038 2.667638 2.181784 1.104273 6.450247 6.778145 4.845064 5.579922 5.562919 7.277992 8.406172 7.739171 5.708765 6.338580 7.534658 7.753808 7.485842 6.393630 7.604091 9.175653 8.084559 8.166794 9.660932 9.028911 3.844732 2.413665 0.000000 7.475410 9.648263 6.257050 5.472391 6.961634 5.369737 5.729230 5.962316 6.640254 7.245334 8.210881 4.254681 4.481415 4.881319 6.458680 7.081043 8.621506 9.436485 2.926142 3.254171 2.183319 1.107131 5.576436 6.319356 5.790902 6.024950 5.349087 6.934522 7.561104 6.589829 6.517141 7.432139 8.414570 8.265769 7.131399 5.726372 6.437759 8.077317 8.660830 9.068796 10.359708 9.499599 2.923304 3.471470 1.783237 0.000000 6.718123 9.252196 6.258247 5.123098 6.866705 5.282845 5.861591 5.165641 6.415933 6.781387 8.241498 4.197960 4.547495 4.886542 5.497849 6.672388 8.067388 9.308845 2.844789 3.332534 2.184509 1.106257 5.811816 6.124740 5.862296 6.451556 4.387607 6.137462 7.280079 6.659455 5.891452 6.938132 8.429342 8.521197 5.957322 4.753492 6.106699 7.739893 8.130833 8.318852 10.296079 9.401327 2.763656 3.598614 1.785128 1.778166 0.000000 7.745442 3.770981 1.055396 5.208984 1.609235 3.884211 2.274741 5.415073 6.233646 2.517071 2.669458 3.262741 2.417978 1.960406 6.935999 7.585785 3.096985 3.227286 4.386591 3.817471 4.638340 6.132685 4.291681 3.410794 3.303921 2.594460 4.977353 5.255640 6.147433 6.432187 2.596741 3.490763 3.609811 2.844731 7.364446 7.301870 7.937384 8.387708 2.750710 4.078368 4.246585 2.905601 5.349292 4.513502 6.460084 6.707241 6.672530 0.000000 0.4333102 0.1331628 0.1141088 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= 261 261 261 261 261 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 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= 17020 NPrTT= 85618 LenC2= 14498 LenP2D= 44919. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 4.21D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 260 260 260 260 260 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -996.904327667817 -997.006514270629 -0.102186602812 -997.202882592037 -0.196368321408 -997.215763569302 -0.012880977265 -997.227414652223 -0.011651082921 -997.228132131006 -0.000717478783 -997.228180550814 -0.000048419808 -997.228187183856 -0.000006633042 -997.228533122205 -0.000345938348 -997.228533698302 -0.000000576097 -997.228533795621 -0.000000097320 -997.228534128912 -0.000000333291 -997.228534150120 -0.000000021207 -997.228534150853 -0.000000000734 -997.228534150970 -0.000000000117 -997.228534150963 0.000000000007 -997.228534151 16 9.928706625465e+02 -6.071837828978e+03 2.208612536845e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679690. IVT= 243862 IEndB= 243862 NGot= 939524096 MDV= 250017479 LenX= 250017479 LenY= 249943054 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.19326684e+00 -8.36123881e-01 1.92354686e-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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007578043 0.017655396 -0.004669359 0.014154835 0.008421254 -0.010469059 0.019566996 0.023535250 0.015722325 0.003920249 0.011012164 0.009317907 0.008629924 -0.008306922 -0.000409743 -0.006954444 0.000541788 0.001958589 -0.000428319 0.004165475 0.010129270 0.000033537 -0.012573960 -0.005206818 -0.003991355 -0.012463657 -0.002854879 -0.013296747 0.005069013 0.001971898 -0.003984021 0.004778328 0.009434382 0.004458881 0.003877100 0.003530987 0.006981019 -0.006085186 -0.005655607 -0.010122459 -0.004368347 -0.001933585 0.006026119 0.006017275 -0.004793234 -0.003710848 0.005689426 0.008108483 -0.000522472 -0.000065409 -0.010583805 0.011035243 -0.002556349 0.002106867 -0.002915827 -0.004293533 -0.001638430 -0.000067305 0.001789440 0.000605368 -0.004300013 -0.005174716 -0.003708983 -0.004064665 -0.008537016 -0.005313023 -0.001774813 0.002758570 -0.003259766 -0.002286880 -0.001731181 -0.002700253 0.000335890 0.001694672 -0.001741478 0.002030611 0.004829799 -0.002885815 -0.002925746 0.001471538 0.001562860 -0.000602542 0.003387966 0.003553106 0.002716182 0.003486736 -0.000875423 0.000598601 0.000530083 -0.001615568 0.004017018 0.000786982 0.001827134 0.003621386 -0.001676381 0.001836054 -0.001130696 -0.000775947 -0.003556699 -0.001172538 0.000840728 -0.002056298 0.005178763 -0.004546919 -0.003082314 0.002942209 -0.005821464 -0.002155736 -0.000965402 -0.005966116 0.003018635 -0.001389741 -0.005009278 0.005390377 -0.006608201 -0.000532831 0.001265854 -0.007525868 -0.002154525 -0.000158826 -0.001254238 -0.003033685 0.007012638 -0.002497103 -0.001164293 0.006344072 -0.002263892 0.000823243 -0.000307191 0.003951380 -0.003312849 -0.002709631 0.004428474 -0.001715911 -0.001704309 -0.003016241 -0.003913502 0.001866418 -0.003890004 0.000427199 -0.002871230 -0.003386892 -0.007809447 -0.007646162 0.023535250 0.005901565 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -997.243723592347 -997.243734721359 -0.000011129012 -997.243734543454 0.000000177904 -997.243734785295 -0.000000241841 -997.243734790903 -0.000000005607 -997.243734792706 -0.000000001803 -997.243734792889 -0.000000000183 -997.243734792896 -0.000000000007 -997.243734793 8 9.923342770553e+02 -6.037572130289e+03 2.191756058117e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679690. IVT= 243862 IEndB= 243862 NGot= 939524096 MDV= 250017479 LenX= 250017479 LenY= 249943054 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.772317 -18.750025 -18.747319 -14.035266 -13.985606 -9.955649 -9.953099 -9.946558 -9.945097 -9.944910 -9.939546 -9.931402 -9.930799 -9.914276 -9.911486 -9.910488 -9.906270 -9.899913 -9.897725 -9.895960 -9.886454 -9.884491 -0.947335 -0.932041 -0.922964 -0.865579 -0.832240 -0.767743 -0.717607 -0.709111 -0.693205 -0.689210 -0.658040 -0.634366 -0.605913 -0.605215 -0.592414 -0.577591 -0.574851 -0.530878 -0.523479 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2.934395 2.802821 2.941718 2.857321 2.915268 2.730859 2.891638 2.807537 2.909613 2.839299 2.817576 2.827720 2.717930 2.802349 2.664633 2.701780 2.704467 2.733764 2.642989 2.686209 2.660547 2.745521 2.727146 2.816551 2.799603 2.786915 2.807459 2.792158 2.748638 2.810618 2.731458 2.702398 2.766053 2.817758 3.083856 2.890655 2.769938 3.005124 3.214688 2.917232 2.934537 2.977698 3.903220 3.705676 5.188529 5.181292 5.258823 57.408537 57.404654 57.404488 57.412251 57.413009 57.411544 57.383861 57.387557 57.397468 57.390621 57.392928 57.390848 57.391763 57.398554 57.396535 57.399326 57.385334 80.071441 80.072571 105.847394 105.847280 105.842788 9.923342770553D+02 PT7406.200S 2017-12-20T21:56:02.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.237213 -0.230651 -0.438024 -0.115081 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-0.05600 0.10733 1.17420 0.81431 0.72274 0.73327 0.92617 0.89225 0.90982 0.24269 0.19318 0.21821 0.51175 0.27077 0.50860 0.25303 0.51257 0.26753 0.51094 0.25224 0.51300 0.26087 0.50942 0.29397 0.50966 0.30187 0.51373 0.27684 0.51052 0.24385 0.51058 0.27256 0.51059 0.27551 0.51264 0.26296 0.51605 0.27221 0.51215 0.29805 0.51220 0.29791 0.51607 0.27288 0.51118 0.28416 0.51484 0.25953 0.51496 0.26069 0.51164 0.28914 0.51158 0.21360 0.51722 0.24507 0.51212 0.26927 0.50850 0.26186 0.50922 0.26653 0.43787 0.15869 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 O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.248006 -0.239467 -0.437000 -0.111972 -0.252558 -0.484207 -0.504637 -0.341652 -0.339198 -0.323805 -0.330196 0.328796 0.353232 -0.113532 -0.325087 -0.320285 -0.326344 -0.322903 -0.528761 -0.670294 0.485876 -0.826836 0.217475 0.238379 0.219907 0.236825 0.226132 0.196606 0.188465 0.209430 0.245633 0.216861 0.213908 0.224407 0.211743 0.189799 0.189893 0.211048 0.204659 0.225630 0.224349 0.199224 0.274816 0.237713 0.218606 0.229641 0.224250 0.403440 0.00000 1.37990899e+00 -8.66999367e-01 7.27806823e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5074 -2.2037 0.1850 4.1463 -136.0228 -137.5050 -128.2884 -0.7580 -0.2230 4.1117 -2.0841 -3.5663 5.6504 -0.7580 -0.2230 4.1117 84.4727 -34.4721 5.5965 3.9560 -102.4238 95.0647 -1.6491 5.2681 1.1564 -3.3761 -9764.8971 -2579.9294 -898.3398 -4.0259 -72.8528 -56.5560 -82.9041 -68.9162 -164.2133 -2216.7767 -1564.3415 -558.7776 144.9031 -25.2245 -12.6694 0 -997.2437348 4.765E-9 2.207E-5 -1.5494717,-2.6514389,4.2009106,-0.5635257,-0.1657758,3.0569311 C01 [X(C17H26N2O3)] 1.379909 -0.8669994 0.0727807 @ -0.000009367 0.000021727 -0.000009368 0.000022167 0.000003612 -0.000007016 0.000104637 0.000048303 0.000012265 -0.000000322 0.000001799 0.000000403 0.000015459 -0.000033416 -0.000000937 -0.000009230 0.000020629 0.000001722 0.000014024 0.000059461 -0.000002361 -0.000014473 -0.000000282 0.000029228 0.000016981 -0.000006971 -0.000029568 -0.000000578 -0.000009496 0.000038132 -0.000025168 -0.000000806 -0.000019864 0.000051379 0.000052469 0.000040666 0.000007736 0.000012340 0.000023142 -0.000058152 -0.000070311 -0.000064283 0.000019519 -0.000014018 -0.000020623 0.000000163 -0.000015759 0.000016661 -0.000012351 0.000009190 -0.000016205 0.000004373 -0.000001927 0.000035435 -0.000009146 -0.000063099 -0.000031156 0.000029101 0.000008737 0.000006427 -0.000049513 0.000027753 0.000011775 0.000007014 -0.000012075 -0.000010335 -0.000007800 -0.000003586 -0.000007245 -0.000006577 -0.000008082 -0.000000639 -0.000001610 -0.000016622 0.000000971 0.000000818 -0.000006174 -0.000003197 0.000005748 0.000003451 -0.000004806 0.000000749 0.000001434 -0.000013686 -0.000002900 -0.000003857 -0.000000259 -0.000003000 0.000001389 0.000008985 -0.000000332 -0.000001262 -0.000006514 -0.000000392 0.000006202 -0.000004557 0.000004437 0.000001985 0.000009909 0.000004227 -0.000003444 0.000010046 0.000006406 0.000003342 -0.000005266 0.000000407 0.000004673 -0.000001117 -0.000001409 0.000002341 -0.000004874 -0.000001237 0.000001955 -0.000000056 -0.000001641 -0.000001198 0.000001698 -0.000002383 -0.000000740 0.000003287 0.000001911 -0.000003930 0.000007476 -0.000000400 -0.000001193 0.000000476 0.000003994 0.000005554 -0.000000827 -0.000005626 -0.000002965 -0.000001306 -0.000005078 0.000001605 0.000000166 0.000001253 0.000002473 -0.000003298 0.000003800 0.000000207 -0.000002664 -0.000097619 -0.000021419 0.000013155 280.19349999999986 AuxInfo=1/0/N:22,8,9,10,11,15,16,17,18,19,20,6,7,21,12,13,14,4,5,3,1,2/E:(2,3,4,5)(6,7,8,9)(10,11)(12,13)(15,16)(18,19)(21,22)/CRV:10.3,11.3,14.3,15.3,16.3,17.3/rA:48OOONNCCCCCCC3C3C3CCCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s4;s4;s5;s5;s6;s7;s3s12s13;s1s8;s1s9;s2s10;s2s11;s12;s13;s19s20;s21;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s22;s22;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000231902 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C17H26N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 280.19349999999986 0 1 AuxInfo=1/0/N:22,8,9,10,11,15,16,17,18,19,20,6,7,21,12,13,14,4,5,3,1,2/E:(2,3,4,5)(6,7,8,9)(10,11)(12,13)(15,16)(18,19)(21,22)/CRV:10.3,11.3,14.3,15.3,16.3,17.3/rA:48OOONNCCCCCCC3C3C3CCCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s4;s4;s5;s5;s6;s7;s3s12s13;s1s8;s1s9;s2s10;s2s11;s12;s13;s19s20;s21;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s22;s22;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31781.inp" -scrdir="/scratch/" chk=000231902-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 000231902 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000455 0.000105 0.074217 0.024983 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.750314e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1856.2380624623 272 632 272 83 83 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 0 280.19349999999986 AuxInfo=1/0/N:22,8,9,10,11,15,16,17,18,19,20,6,7,21,12,13,14,4,5,3,1,2/E:(2,3,4,5)(6,7,8,9)(10,11)(12,13)(15,16)(18,19)(21,22)/CRV:10.3,11.3,14.3,15.3,16.3,17.3/rA:48OOONNCCCCCCC3C3C3CCCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s4;s4;s5;s5;s6;s7;s3s12s13;s1s8;s1s9;s2s10;s2s11;s12;s13;s19s20;s21;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s22;s22;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.409860 0.000000 6.851260 4.726530 0.000000 2.906446 8.404187 4.239671 0.000000 8.951235 2.904975 2.592056 6.475225 0.000000 4.312015 7.318933 2.865084 1.484890 5.246717 0.000000 8.934144 4.324703 2.876654 6.290057 1.505470 5.086282 0.000000 2.484972 8.093513 4.600189 1.485593 6.513991 2.468128 6.505892 0.000000 2.485817 9.428446 5.214714 1.484119 7.639712 2.469125 7.543388 2.435167 0.000000 8.761266 2.480148 3.335694 6.609097 1.497161 5.613493 2.492456 6.308286 7.847754 0.000000 10.316820 2.483441 3.704394 7.825189 1.492752 6.521123 2.493024 7.915526 8.899951 2.456452 0.000000 5.300746 6.710576 2.435851 2.508222 4.308665 1.523376 3.854925 3.109841 3.812031 4.688608 5.677700 0.000000 7.596831 5.288223 2.449425 4.942105 2.504682 3.862628 1.521854 5.211241 6.263477 3.093787 3.822261 2.471946 0.000000 6.502053 5.453246 1.398713 3.773871 2.914819 2.545980 2.544217 4.165049 4.999196 3.494687 4.260523 1.421390 1.427548 0.000000 1.473805 9.484634 6.128461 2.474335 7.972230 3.815142 7.897345 1.536217 2.868557 7.665281 9.397049 4.443098 6.542612 5.603598 0.000000 1.472792 10.634805 6.597624 2.472757 8.905969 3.815871 8.762478 2.866699 1.537783 8.961430 10.231462 4.954185 7.398724 6.241717 2.406785 0.000000 9.063502 1.473387 3.904847 7.166080 2.480233 6.208239 3.838654 6.734781 8.248432 1.535792 2.877228 5.601418 4.432857 4.479338 8.083665 9.369009 0.000000 10.553979 1.470864 4.226390 8.287790 2.481006 7.032389 3.842346 8.238581 9.244847 2.876050 1.538079 6.443491 4.963511 5.094730 9.717515 10.575505 2.407107 0.000000 5.430795 7.627986 3.714544 2.925728 5.111374 2.564891 4.338580 3.438305 4.290838 5.368028 6.514258 1.411998 2.819196 2.436273 4.423031 5.105763 6.478000 7.443554 0.000000 7.651504 6.432308 3.730757 5.138326 3.752069 4.360263 2.560516 5.382230 6.536184 4.072959 5.016261 2.837068 1.412858 2.450668 6.493415 7.466821 5.512120 6.231799 2.428722 0.000000 6.683715 7.536436 4.249576 4.321006 4.920785 3.879990 3.866332 4.638314 5.705626 5.140417 6.269942 2.479401 2.467987 2.850928 5.544185 6.452982 6.467449 7.384490 1.418718 1.415649 0.000000 7.243991 8.831272 5.769779 5.253053 6.269880 5.119248 5.116118 5.506327 6.565863 6.382567 7.571882 3.868127 3.863657 4.371132 6.078529 7.040977 7.757246 8.747128 2.556549 2.558447 1.520247 0.000000 4.817899 7.911698 3.244825 2.101586 5.722723 1.109270 5.465631 3.394045 2.558870 6.320948 6.872141 2.156288 4.320820 3.045673 4.572479 3.999310 6.931674 7.437120 3.069175 4.826189 4.345295 5.528489 0.000000 4.591398 6.623901 2.424501 2.171714 4.885093 1.115490 5.047127 2.705782 2.880311 5.200644 6.075188 2.158464 4.054583 2.642093 4.163855 4.278621 5.546853 6.367239 3.428730 4.834172 4.614305 5.959388 1.776965 0.000000 9.639996 4.567080 3.939565 7.082353 2.169865 5.987062 1.112309 7.193308 8.408828 2.718036 2.869092 4.644492 2.180289 3.456081 8.502724 9.541764 4.166449 4.265301 4.868306 2.687255 4.097992 5.109916 6.419502 6.013519 0.000000 9.472062 4.819076 3.129943 6.697696 2.101163 5.382639 1.109508 7.121362 7.842697 3.408061 2.570185 4.250832 2.165547 2.972074 8.539963 9.143695 4.578786 4.011334 4.784666 3.138212 4.369202 5.590757 5.544395 5.369704 1.790817 0.000000 3.434584 7.508125 4.292545 2.119453 5.865009 2.677134 5.786722 1.105471 3.390212 5.542170 7.318023 2.734139 4.485546 3.655484 2.173999 3.856747 6.109452 7.732959 2.884041 4.549304 3.869781 4.737805 3.723457 2.954898 6.363537 6.508780 0.000000 2.773272 7.652645 4.492676 2.158685 6.416286 2.774375 6.662664 1.119784 2.737202 6.146417 7.735453 3.598121 5.534924 4.388915 2.178885 3.303747 6.319123 7.852215 4.243778 5.944742 5.412524 6.421375 3.696256 2.543964 7.410263 7.285151 1.799723 0.000000 2.771584 9.131081 5.161728 2.164931 7.622629 2.785176 7.739213 2.744748 1.119853 7.802921 8.800540 4.259553 6.593763 5.236153 3.307400 2.175789 7.998301 8.964631 5.002501 7.067331 6.404692 7.402621 2.911311 2.749382 8.663347 8.037317 3.756186 2.570252 0.000000 3.434174 9.849613 5.379820 2.121076 7.879959 2.684516 7.669411 3.392968 1.107037 8.280215 9.074256 3.991704 6.410931 5.163498 3.859065 2.173024 8.758878 9.507786 4.445188 6.676332 5.842440 6.680274 2.297749 3.234483 8.569423 7.819797 4.221104 3.751240 1.800882 0.000000 7.799689 3.436157 3.104660 5.743498 2.124735 4.899434 2.692591 5.340555 7.042837 1.104682 3.405999 3.950268 2.706080 2.975166 6.643957 8.061306 2.182103 3.866119 4.536265 3.520905 4.383952 5.609383 5.721721 4.578126 2.976874 3.726149 4.510952 5.254817 7.067665 7.546294 0.000000 9.593910 2.759074 4.327006 7.474116 2.150262 6.530689 2.772779 7.130580 8.778423 1.113301 2.743079 5.461514 3.563182 4.290295 8.412718 9.833356 2.179014 3.299439 5.932814 4.280342 5.454377 6.523939 7.240020 6.214343 2.532473 3.697873 6.269691 7.048602 8.801432 9.209948 1.799511 0.000000 11.094532 2.771908 4.631503 8.615065 2.152187 7.359920 2.774412 8.646725 9.771798 2.753782 1.113878 6.367719 4.238526 4.961981 10.083932 11.053658 3.314853 2.180061 7.030568 5.222840 6.573605 7.738924 7.746918 6.995892 2.702127 2.904302 7.950208 8.530856 9.736344 9.961062 3.758188 2.570305 0.000000 10.576652 3.434461 3.753843 7.949031 2.123502 6.553460 2.704731 8.237018 8.937940 3.408897 1.106034 5.768880 4.007238 4.370271 9.745878 10.339157 3.862547 2.178181 6.639922 5.220891 6.442770 7.757646 6.726047 6.155408 3.225436 2.307531 7.724023 8.094798 8.853326 8.979242 4.229258 3.754507 1.800398 0.000000 2.062110 9.529936 6.656987 3.440513 8.287363 4.648355 8.325513 2.192961 3.850781 7.787208 9.704061 5.165745 7.044412 6.184158 1.102675 3.333385 8.093207 9.923304 5.154646 7.000237 6.138737 6.630546 5.504179 4.832554 8.863125 9.064971 2.563291 2.488043 4.093162 4.891722 6.748601 8.485523 10.348353 10.160013 0.000000 2.123126 9.991101 6.494961 2.748083 8.250897 4.103587 7.977318 2.175611 3.283140 7.986192 9.713766 4.491617 6.539158 5.751762 1.111895 2.683182 8.586045 10.189052 4.126539 6.258716 5.142389 5.428226 4.781626 4.692962 8.502519 8.606287 2.483688 3.098562 3.997276 4.078425 6.934294 8.647071 10.332011 10.036500 1.810592 0.000000 2.122546 11.117839 6.950220 2.744842 9.179689 4.102466 8.856657 3.279418 2.176536 9.269904 10.544114 5.009921 7.417430 6.390568 2.682448 1.111881 9.837702 11.031849 4.868938 7.289193 6.135547 6.514740 4.218001 4.796411 9.568514 9.220768 4.074702 3.992572 3.096073 2.481558 8.337325 10.070726 11.305253 10.628181 3.669046 2.476833 0.000000 2.062146 11.417473 7.383299 3.438471 9.777677 4.649095 9.691870 3.849758 2.193124 9.872214 11.052014 5.906474 8.367164 7.152168 3.334284 1.102801 10.189709 11.323352 6.138395 8.497830 7.503670 8.095000 4.679407 5.000829 10.515743 10.020223 4.889940 4.090511 2.480841 2.559223 9.008571 10.783810 11.920740 11.116548 4.112714 3.670048 1.811048 0.000000 8.352811 2.126136 3.380094 6.517392 2.759342 5.560574 4.137453 6.117711 7.474693 2.180672 3.289752 5.203115 4.497667 4.188583 7.498943 8.630305 1.111531 2.682280 6.246835 5.678779 6.478202 7.855246 6.263545 4.768553 4.707868 4.789064 5.643580 5.582336 7.122223 7.993744 2.498609 3.100502 4.000928 4.077800 7.543386 8.099968 9.185054 9.385298 0.000000 9.232935 2.063282 4.791005 7.604371 3.444687 6.814050 4.667365 6.969888 8.704514 2.187286 3.860986 6.220314 5.146199 5.230229 8.198365 9.700673 1.101748 3.333613 6.988252 6.060978 6.942740 8.128713 7.638344 6.162074 4.835343 5.510300 6.296946 6.521871 8.445575 9.319752 2.567377 2.492688 4.105850 4.897092 8.060717 8.718595 10.181503 10.532006 1.806569 0.000000 11.628719 2.062289 5.235902 9.351193 3.443290 8.066717 4.669013 9.330639 10.274251 3.857269 2.188219 7.483587 5.913618 6.115826 10.812903 11.628834 3.335068 1.102005 8.471840 7.150673 8.358340 9.691897 8.411018 7.394469 4.976266 4.690040 8.834632 8.926202 9.967792 10.499250 4.897531 4.084695 2.485814 2.564281 11.015012 11.288789 12.093144 12.353680 3.669129 4.114360 0.000000 9.995101 2.123398 3.761502 7.769466 2.764713 6.495887 4.145931 7.786985 8.594070 3.295074 2.181174 6.128704 5.040646 4.863268 9.284774 9.964837 2.683291 1.111884 7.274446 6.403491 7.423272 8.865361 6.838076 5.730043 4.802538 4.238493 7.417283 7.317674 8.223975 8.833769 4.092211 3.993447 3.100164 2.486693 9.532476 9.830277 10.491665 10.641131 2.476608 3.666874 1.807091 0.000000 4.752938 8.606358 4.580492 2.555328 6.169990 2.734441 5.435018 3.160554 3.793398 6.365624 7.580652 2.148031 3.915980 3.416653 3.828653 4.358642 7.401642 8.455951 1.097082 3.432817 2.189821 2.778230 3.155593 3.745155 5.951528 5.853928 2.812182 4.143937 4.675760 3.942700 5.473645 6.944221 8.119456 7.693900 4.661344 3.348967 3.958228 5.397826 7.100875 7.853059 9.497711 8.227653 0.000000 8.642426 6.647715 4.615138 6.207176 4.075627 5.458827 2.761897 6.385593 7.614486 4.332404 5.164807 3.935669 2.170056 3.443142 7.429632 8.496961 5.852459 6.483101 3.428098 1.098618 2.177404 2.765287 5.902292 5.909579 2.439880 3.309062 5.490756 6.952174 8.160388 7.746601 3.929096 4.258369 5.137015 5.401636 7.873661 7.133928 8.268051 9.540916 6.205386 6.342585 7.312038 6.824498 4.349154 0.000000 8.250722 8.823441 6.265204 6.259040 6.322160 6.021640 5.088024 6.421725 7.611372 6.385412 7.527733 4.658649 4.078063 4.890000 7.023264 8.112375 7.835073 8.775921 3.473037 2.667638 2.181784 1.104273 6.450246 6.778145 4.845064 5.579922 5.562918 7.277992 8.406171 7.739171 5.708765 6.338579 7.534659 7.753808 7.485842 6.393629 7.604091 9.175653 8.084558 8.166794 9.660932 9.028911 3.844732 2.413665 0.000000 7.475410 9.648263 6.257050 5.472392 6.961634 5.369737 5.729230 5.962317 6.640254 7.245333 8.210881 4.254681 4.481414 4.881319 6.458680 7.081043 8.621506 9.436485 2.926141 3.254171 2.183319 1.107131 5.576436 6.319357 5.790902 6.024950 5.349087 6.934523 7.561104 6.589829 6.517140 7.432139 8.414571 8.265769 7.131399 5.726372 6.437759 8.077317 8.660830 9.068796 10.359708 9.499599 2.923305 3.471470 1.783237 0.000000 6.718123 9.252196 6.258247 5.123099 6.866704 5.282845 5.861592 5.165642 6.415933 6.781387 8.241498 4.197959 4.547495 4.886542 5.497849 6.672388 8.067388 9.308845 2.844789 3.332534 2.184509 1.106256 5.811816 6.124741 5.862296 6.451555 4.387607 6.137463 7.280079 6.659455 5.891451 6.938131 8.429343 8.521197 5.957322 4.753492 6.106699 7.739893 8.130833 8.318851 10.296078 9.401326 2.763656 3.598614 1.785127 1.778166 0.000000 7.745443 3.770980 1.055396 5.208984 1.609235 3.884212 2.274741 5.415074 6.233646 2.517070 2.669457 3.262742 2.417979 1.960407 6.936000 7.585785 3.096985 3.227286 4.386592 3.817472 4.638341 6.132686 4.291682 3.410794 3.303921 2.594460 4.977353 5.255641 6.147433 6.432187 2.596742 3.490763 3.609811 2.844730 7.364446 7.301871 7.937385 8.387708 2.750709 4.078368 4.246584 2.905600 5.349293 4.513503 6.460085 6.707242 6.672531 0.000000 C17H26N2O3 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 0 280.19349999999986 AuxInfo=1/0/N:22,8,9,10,11,15,16,17,18,19,20,6,7,21,12,13,14,4,5,3,1,2/E:(2,3,4,5)(6,7,8,9)(10,11)(12,13)(15,16)(18,19)(21,22)/CRV:10.3,11.3,14.3,15.3,16.3,17.3/rA:48OOONNCCCCCCC3C3C3CCCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s4;s4;s5;s5;s6;s7;s3s12s13;s1s8;s1s9;s2s10;s2s11;s12;s13;s19s20;s21;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s22;s22;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4333102 0.1331628 0.1141088 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= 17020 NPrTT= 85618 LenC2= 14498 LenP2D= 44919. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 4.21D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 260 260 260 260 260 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -996.934895702542 -997.027395216303 -0.092499513761 -997.213203172014 -0.185807955711 -997.228055895082 -0.014852723068 -997.242656906783 -0.014601011701 -997.243199371579 -0.000542464795 -997.243245188352 -0.000045816774 -997.243254593549 -0.000009405196 -997.243437824608 -0.000183231060 -997.243437993339 -0.000000168731 -997.243438287810 -0.000000294471 -997.243438502821 -0.000000215010 -997.243438533149 -0.000000030328 -997.243438534333 -0.000000001185 -997.243438534358 -0.000000000025 -997.243438534420 -0.000000000062 -997.243438534 16 9.923355860262e+02 -6.037573575519e+03 2.191756488496e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680146. IVT= 244318 IEndB= 244318 NGot= 939524096 MDV= 250017023 LenX= 250017023 LenY= 249942598 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= 37128 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= 939523340 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699449845. 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= 37128 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= 1.57D-14 1.00D-09 XBig12= 3.18D+02 8.05D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.57D-14 1.00D-09 XBig12= 9.72D+01 1.96D+00. 144 vectors produced by pass 2 Test12= 1.57D-14 1.00D-09 XBig12= 2.90D-01 4.17D-02. 144 vectors produced by pass 3 Test12= 1.57D-14 1.00D-09 XBig12= 1.04D-04 7.77D-04. 80 vectors produced by pass 4 Test12= 1.57D-14 1.00D-09 XBig12= 9.24D-09 9.39D-06. 3 vectors produced by pass 5 Test12= 1.57D-14 1.00D-09 XBig12= 6.48D-13 5.32D-08. 2 vectors produced by pass 6 Test12= 1.57D-14 1.00D-09 XBig12= 5.24D-16 1.50D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 661 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 254.246 -4.533 205.013 -2.328 15.939 162.849 390.718 -6.341 366.396 -1.534 50.080 281.384 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5045.400S 2017-12-20T22:17:15.000+01:00 -18.77228 -18.75003 -18.74733 -14.03525 -13.98559 -9.95563 -9.95307 -9.94656 -9.94510 -9.94489 -9.93951 -9.93140 -9.93079 -9.91427 -9.91148 -9.91048 -9.90628 -9.89991 -9.89772 -9.89596 -9.88645 -9.88449 -0.94730 -0.93205 -0.92296 -0.86558 -0.83224 -0.76774 -0.71761 -0.70910 -0.69320 -0.68921 -0.65803 -0.63437 -0.60591 -0.60521 -0.59241 -0.57759 -0.57485 -0.53088 -0.52348 -0.50554 -0.49262 -0.47552 -0.45155 -0.44112 -0.43797 -0.43705 -0.43303 -0.42688 -0.41415 -0.41125 -0.40480 -0.40129 -0.38436 -0.38054 -0.37664 -0.37238 -0.36729 -0.36308 -0.35855 -0.35433 -0.34680 -0.34235 -0.33715 -0.33460 -0.33086 -0.32677 -0.31537 -0.31107 -0.30641 -0.29760 -0.29261 -0.28023 -0.27068 -0.26179 -0.24825 -0.21936 -0.21053 -0.20653 -0.19469 -0.17291 -0.16116 -0.03193 -0.01366 0.03675 0.06079 0.06343 0.07102 0.08601 0.09121 0.09314 0.09560 0.10111 0.10453 0.10525 0.11042 0.11292 0.11652 0.12181 0.13150 0.13240 0.13334 0.14037 0.14485 0.14964 0.15331 0.15541 0.15678 0.16061 0.16384 0.16778 0.17113 0.18009 0.18309 0.18447 0.18611 0.19000 0.19064 0.19453 0.19614 0.19934 0.20163 0.20680 0.21312 0.21560 0.21690 0.22846 0.24012 0.24299 0.24570 0.25164 0.26093 0.26222 0.27407 0.28589 0.29203 0.29895 0.30262 0.30574 0.31085 0.31654 0.31906 0.32357 0.32733 0.33109 0.34031 0.34070 0.34318 0.34964 0.35561 0.36262 0.36540 0.37335 0.38072 0.38283 0.38549 0.39266 0.39817 0.40109 0.41440 0.42013 0.42673 0.43655 0.44008 0.44135 0.45527 0.46249 0.47296 0.47574 0.48515 0.50354 0.50902 0.52039 0.53401 0.55150 0.56583 0.57494 0.59998 0.60697 0.61693 0.63226 0.65038 0.65776 0.68015 0.69671 0.72499 0.73669 0.74941 0.75334 0.77821 0.78752 0.80207 0.82005 0.84979 0.86468 0.87582 0.88398 0.89027 0.90044 0.90420 0.90576 0.90930 0.92395 0.93923 0.94604 0.95029 0.96691 0.98197 0.99371 1.00118 1.00821 1.02119 1.03166 1.03317 1.04492 1.04985 1.06743 1.08609 1.08900 1.09359 1.10347 1.11617 1.12078 1.12506 1.12907 1.13812 1.15293 1.15502 1.15789 1.18228 1.18815 1.19889 1.21429 1.22285 1.27536 1.28303 1.28713 1.30079 1.32206 1.36396 1.39059 1.44625 1.47756 1.49968 1.53084 1.56031 1.68909 1.71872 1.80704 22.34493 22.46363 22.49007 22.53771 22.56072 22.56429 22.58252 22.59632 22.61435 22.63237 22.63706 22.65741 22.66492 22.67350 22.72464 22.74876 22.82404 31.51240 31.54701 41.51019 41.53262 41.59470 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 O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.248030 -0.239605 -0.436959 -0.112053 -0.252384 -0.484136 -0.504437 -0.341741 -0.339030 -0.323438 -0.330485 0.328966 0.353002 -0.113472 -0.324889 -0.320364 -0.326332 -0.322590 -0.528763 -0.670336 0.485915 -0.826833 0.217454 0.238383 0.219882 0.236809 0.226136 0.196567 0.188431 0.209366 0.245547 0.216700 0.213893 0.224428 0.211702 0.189750 0.189901 0.211055 0.204609 0.225630 0.224313 0.199112 0.274698 0.237750 0.218609 0.229624 0.224242 0.403405 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 O O O N N C C C C C C C C C C C C C C C C C -0.248030 -0.239605 -0.033554 -0.112053 -0.252384 -0.028300 -0.047746 0.080962 0.058767 0.138809 0.107837 0.328966 0.353002 -0.113472 0.076562 0.080592 0.103907 0.100835 -0.254065 -0.432586 0.485915 -0.154357 0.00000 1.36629289e+00 8.72299234e-01 -1.83240537e-01 2.54245875e+02 -4.53327142e+00 2.05013233e+02 -2.32756252e+00 1.59386999e+01 1.62849366e+02 -25.5857 -22.1669 -13.6120 -2.5330 -0.0009 -0.0007 -0.0005 4.1871 35.6940 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 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