Gaussian 09 GINC-KIMIK2119 CBGUSER 000001309 EM64L-G09RevD.01 11-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 362.2277999999997 0 1 AuxInfo=1/0/N:16,28,27,22,24,13,11,18,15,26,12,14,10,25,21,19,17,8,9,23,20,7,5,6,4,3,2,1/CRV:4.3,5.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.3,21.3,23.1/rA:49OOOOO1ONCCC3CC3CC3C3CC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s8;s8;s7;s10;s11s12;s9;s10;s7;s14;s12;s2s15;s1s5s17;s3s18s19;s14;s4s17;s22;s6s23s24;s2s3;s4;s6;s8;s9;s11;s11;s13;s13;s15;s16;s16;s16;s18;s22;s24;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15664.inp" -scrdir="/scratch/" chk=000001309.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000001309 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 16 16 16 16 16 16 14 12 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 2 3 3 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 16 17 17 18 18 19 22 22 23 24 24 26 26 27 27 27 28 28 28 9 20 19 26 21 26 23 27 20 25 28 8 11 16 9 10 29 14 30 12 15 13 31 32 13 18 33 34 17 22 19 35 36 37 38 20 23 21 39 21 24 40 25 25 41 42 43 44 45 46 47 48 49 1.4529 1.3698 1.361 1.4421 1.3609 1.442 1.3567 1.4289 1.2148 1.3634 1.4257 1.4794 1.4677 1.4634 1.5374 1.5212 1.1007 1.4795 1.0965 1.4184 1.4064 1.5299 1.0973 1.0972 1.507 1.4045 1.0968 1.0971 1.3808 1.384 1.3793 1.0847 1.0958 1.0958 1.0949 1.4541 1.3828 1.3787 1.0852 1.3733 1.3983 1.0832 1.3951 1.4051 1.0872 1.0961 1.0961 1.0956 1.0939 1.0935 1.0946 1.0946 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 9 19 21 23 25 8 8 11 7 7 7 9 9 10 1 1 1 8 8 14 8 8 12 7 7 7 13 13 31 10 10 13 11 11 11 12 12 33 9 9 17 10 10 19 7 7 7 36 36 37 14 14 20 12 12 21 2 2 15 1 1 5 3 3 18 14 14 24 4 4 17 22 22 25 6 6 23 2 2 2 3 3 42 4 4 4 44 44 45 6 6 6 47 47 48 1 2 3 4 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 20 26 26 27 28 11 16 16 9 10 29 10 29 29 8 14 30 14 30 30 12 15 15 13 31 32 31 32 32 13 18 18 12 33 34 33 34 34 17 22 22 19 35 35 36 37 38 37 38 38 20 23 23 21 39 39 15 21 21 5 17 17 18 19 19 24 40 40 17 25 25 25 41 41 23 24 24 3 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 112.7897 100.9892 100.99 117.2314 116.9856 111.9017 112.0569 112.1487 109.296 114.7165 108.1205 110.3738 107.3769 106.6572 108.9948 102.3711 106.8988 114.1245 112.8807 110.778 120.8156 119.4354 119.7371 113.7166 109.0433 110.2235 109.0269 109.6002 104.8434 120.5645 120.2675 119.0904 113.0685 108.6186 109.7491 109.6022 108.2119 107.4406 109.6761 130.033 120.2876 118.3484 121.6856 119.9487 110.537 110.1979 113.2032 106.3119 108.325 107.9942 108.9556 122.7549 128.2891 118.1804 121.0403 120.7784 125.8916 112.3618 121.7466 126.6469 106.2049 127.1482 125.9145 112.3676 121.7174 118.3641 122.4404 119.1627 121.6745 120.9376 117.3879 120.6806 119.3465 119.9705 120.3826 119.0931 120.5242 113.2912 108.6836 108.6773 108.6877 108.686 108.7276 112.0474 107.8778 110.0169 108.2459 110.4305 108.0909 110.6598 110.496 108.2631 110.0812 108.6201 108.6563 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 20 20 20 9 9 26 26 19 19 19 26 26 21 21 21 27 27 23 23 23 28 28 25 25 25 11 11 11 16 16 16 8 8 8 16 16 16 8 8 8 11 11 11 7 7 7 10 10 10 29 29 29 7 7 9 9 29 29 1 1 8 8 30 30 8 8 15 15 8 8 12 12 7 7 7 31 31 31 32 32 32 10 10 10 18 18 18 10 10 13 13 9 9 22 22 9 9 17 17 10 10 35 35 14 14 23 23 14 14 20 20 12 12 39 39 2 2 15 15 14 14 40 40 4 4 17 17 22 22 41 41 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 9 9 9 20 20 19 19 26 26 26 21 21 26 26 26 23 23 27 27 27 25 25 28 28 28 8 8 8 8 8 8 11 11 11 11 11 11 16 16 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 12 12 12 12 15 15 15 15 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 18 18 18 18 17 17 17 17 22 22 22 22 19 19 19 19 20 20 20 20 23 23 23 23 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 25 25 25 25 8 14 30 5 17 15 21 3 42 43 18 19 2 42 43 17 25 44 45 46 23 24 47 48 49 9 10 29 9 10 29 13 31 32 13 31 32 36 37 38 36 37 38 1 14 30 1 14 30 1 14 30 12 15 12 15 12 15 17 22 17 22 17 22 13 18 13 18 19 35 19 35 12 33 34 12 33 34 12 33 34 11 33 34 11 33 34 21 39 21 39 20 23 20 23 24 40 24 40 2 21 2 21 1 5 1 5 4 25 4 25 3 19 3 19 3 18 3 18 25 41 25 41 6 24 6 24 6 23 6 23 -121.4639 -0.2634 116.2371 179.9535 -0.0326 179.8678 -0.0799 0.0087 -120.9097 120.9206 -179.8435 -0.1118 0.0623 120.9784 -120.8446 119.9984 -59.9966 -28.1372 -147.1871 95.1177 -89.9887 90.0601 60.3382 -61.8497 179.2701 80.0552 -44.5015 -163.3601 -152.9801 82.4632 -36.3955 58.7473 -63.1462 -177.7269 -68.1678 169.9387 55.358 178.6292 61.4098 -59.6433 -54.5392 -171.7586 67.1883 169.8433 56.1136 -71.5401 -63.1002 -176.8298 55.5165 52.7879 -60.9417 171.4045 17.8311 -163.4316 -106.155 72.5822 137.5075 -43.7553 0.4762 179.8012 118.0787 -62.5963 -113.1967 66.1283 -4.0358 179.196 177.2307 0.4625 -178.8443 2.6705 -0.0932 -178.5785 -43.8539 -165.742 77.0651 78.0487 -43.8395 -161.0323 -167.7182 70.3936 -46.7993 16.4029 137.7373 -105.3839 -166.7913 -45.4568 71.4219 -0.6256 179.0315 -177.4412 2.2159 -0.5227 179.6917 -179.9242 0.2903 -179.5369 -1.6373 -0.273 177.6266 179.9541 -0.1028 -1.5335 178.4096 0.3461 -179.6399 -179.8836 0.1304 179.8628 -0.142 0.1212 -179.8836 -179.8548 0.4369 0.4873 -179.2211 0.1323 179.8769 -179.8179 -0.0733 0.1257 179.574 -177.8444 1.6039 0.0342 179.9848 -179.961 -0.0105 179.9668 0.0156 0.5219 -179.4293 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 289 294 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 49 49 49 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= 22155 NPrTT= 114177 LenC2= 18104 LenP2D= 56065. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 2.29D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 Using GEDIIS/GDIIS optimizer. local minimum Step number 41 out of a maximum of 289 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00189 0.00288 0.00358 0.00559 0.00586 0.00813 0.00855 0.00904 0.01153 0.01259 0.01347 0.01582 0.01632 0.01730 0.02005 0.02058 0.02089 0.02152 0.02170 0.02192 0.02202 0.02239 0.02250 0.02334 0.02360 0.02375 0.02545 0.02780 0.03325 0.03491 0.04259 0.04585 0.04995 0.05108 0.05523 0.05690 0.05992 0.06089 0.06432 0.06981 0.07602 0.08221 0.08604 0.08683 0.09247 0.09554 0.09689 0.10149 0.10202 0.10783 0.10874 0.11286 0.11594 0.11855 0.13746 0.14007 0.14980 0.15489 0.15776 0.15916 0.15963 0.15991 0.16002 0.16010 0.16016 0.16059 0.16200 0.16223 0.16694 0.16811 0.18193 0.20488 0.21064 0.21371 0.22576 0.23017 0.23226 0.23719 0.24064 0.24608 0.24751 0.24804 0.25003 0.25548 0.26005 0.27942 0.28586 0.29252 0.30187 0.30472 0.31251 0.31875 0.33366 0.33609 0.33851 0.33972 0.33975 0.34013 0.34015 0.34038 0.34055 0.34119 0.34149 0.34169 0.34227 0.34270 0.34296 0.34344 0.34419 0.34510 0.34716 0.35087 0.35158 0.35373 0.35553 0.35890 0.36654 0.36823 0.37262 0.37827 0.38644 0.39272 0.39806 0.41716 0.42072 0.43072 0.43762 0.43996 0.45234 0.46151 0.46628 0.47641 0.47936 0.48584 0.49063 0.49157 0.51163 0.53460 0.53895 0.72173 0.96343 RFO step: Lambda=-8.62737188D-08. 1 2 0.00069191 0.00000061 0.00000087 0.00000065 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 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 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0.00007 -0.00005 0.00006 0.00019 -0.00007 0.00027 0.00001 -0.00008 -0.00008 -0.00011 -0.00011 -0.00006 -0.00003 -0.00002 0.00001 -0.00019 0.00006 -0.00016 0.00009 -0.00006 -0.00027 0.00016 -0.00005 -0.00004 0.00004 -0.00016 -0.00008 0.00002 -0.00004 0.00000 -0.00006 0.00005 0.00010 -0.00003 0.00002 2.82127 2.69626 2.68707 2.80400 2.68147 2.81488 2.63339 2.80390 2.35733 2.65177 2.79728 2.80745 2.80574 2.79690 2.96628 2.91392 2.09263 2.86819 2.08964 2.69271 2.69928 2.92030 2.09113 2.08909 2.88304 2.69865 2.09217 2.09674 2.68840 2.65170 2.62806 2.06332 2.08830 2.08729 2.10648 2.80889 2.69210 2.63035 2.06753 2.66698 2.67039 2.06311 2.70988 2.67266 2.06852 2.07941 2.09186 2.07972 2.07955 2.08962 2.08127 2.09228 2.07948 1.93068 1.82873 1.82610 2.08869 2.05571 1.95931 1.98130 1.99052 1.87684 1.98740 1.87608 1.97786 1.84614 1.89184 1.91245 1.81038 1.85229 2.00778 1.91089 1.96085 2.11107 2.07073 2.10109 1.96732 1.89272 1.89178 1.90960 1.93140 1.86797 2.11680 2.10181 2.06387 1.94640 1.91770 1.91213 1.92429 1.90649 1.85453 1.91171 2.25360 2.11784 2.05788 2.11149 2.11345 1.90422 1.90765 1.99460 1.88313 1.88697 1.88419 1.89192 2.11043 2.27953 2.05969 2.10821 2.11527 2.23402 1.92298 2.12556 2.09446 1.87774 2.31032 2.23442 1.92797 2.12016 2.05880 2.09600 2.12754 2.21131 2.02260 2.04924 2.12654 2.11521 2.04120 2.14895 2.02942 2.10055 1.87631 1.90431 1.90508 1.90124 1.89936 1.97502 1.92933 1.82166 1.91808 1.94593 1.92600 1.92041 1.93648 1.92068 1.82889 1.92328 1.93496 1.91763 -2.15094 0.00132 2.07060 3.06809 -0.03893 -3.00751 0.17221 -0.26708 -2.32641 1.79042 3.02068 -0.15919 0.26229 2.32361 -1.79892 0.71820 -2.43283 -1.34068 2.84818 0.78944 -0.97039 2.27019 1.07000 -1.06321 -3.12394 1.43849 -0.76816 -2.86400 -2.55526 1.52128 -0.57456 1.07900 -1.03803 -3.06019 -1.20577 2.96038 0.93822 3.11076 1.05538 -1.05799 -0.89848 -2.95387 1.21595 -3.10237 1.14987 -1.07756 -0.89012 -2.92106 1.13469 1.18007 -0.85087 -3.07830 0.25648 -2.85894 -1.89616 1.27161 2.34342 -0.77199 0.03893 -3.09305 2.12730 -1.00467 -1.95390 1.19731 -0.03201 -3.13242 3.08295 -0.01746 3.13506 -0.03514 0.01948 3.13247 -0.81551 -2.95467 1.29730 1.29190 -0.84726 -2.87847 -2.93720 1.20683 -0.82438 0.30172 2.43709 -1.81438 -2.88018 -0.74482 1.28690 0.00244 3.13869 -3.09920 0.03705 -0.06352 3.12760 3.06934 -0.02273 3.09618 -0.00207 -0.03479 -3.13305 -3.10656 -0.00707 0.06367 -3.12002 0.06358 -3.03748 -3.13399 0.04814 -3.07630 0.07486 0.12721 -3.00481 3.10974 0.01019 -0.02650 -3.12604 -0.00798 3.09826 -3.11423 -0.00799 0.03849 -3.12685 3.13592 -0.02942 0.04041 3.07913 -3.10971 -0.07100 3.06076 0.01523 -0.05804 -3.10357 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000108 0.000013 0.004970 0.000692 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.377108e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 2 3 3 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 16 17 17 18 18 19 22 22 23 24 24 26 26 27 27 27 28 28 28 9 20 19 26 21 26 23 27 20 25 28 8 11 16 9 10 29 14 30 12 15 13 31 32 13 18 33 34 17 22 19 35 36 37 38 20 23 21 39 21 24 40 25 25 41 42 43 44 45 46 47 48 49 1.493 1.4269 1.422 1.4839 1.4191 1.4895 1.3937 1.4836 1.2474 1.4033 1.4803 1.4857 1.4848 1.4801 1.5696 1.5419 1.1074 1.5178 1.1058 1.4249 1.4284 1.5453 1.1066 1.1055 1.5256 1.4281 1.1071 1.1095 1.4226 1.4032 1.3907 1.0919 1.1051 1.1045 1.1147 1.4864 1.4246 1.3919 1.0941 1.4113 1.4131 1.0918 1.4339 1.4143 1.0946 1.1004 1.1069 1.1005 1.1005 1.1058 1.1014 1.1072 1.1004 -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 = -0.0001|-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 = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 9 19 21 23 25 8 8 11 7 7 7 9 9 10 1 1 1 8 8 14 8 8 12 7 7 7 13 13 31 10 10 13 11 11 11 12 12 33 9 9 17 10 10 19 7 7 7 36 36 37 14 14 20 12 12 21 2 2 15 1 1 5 3 3 18 14 14 24 4 4 17 22 22 25 6 6 23 2 2 2 3 3 42 4 4 4 44 44 45 6 6 6 47 47 48 1 2 3 4 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 20 26 26 27 28 11 16 16 9 10 29 10 29 29 8 14 30 14 30 30 12 15 15 13 31 32 31 32 32 13 18 18 12 33 34 33 34 34 17 22 22 19 35 35 36 37 38 37 38 38 20 23 23 21 39 39 15 21 21 5 17 17 18 19 19 24 40 40 17 25 25 25 41 41 23 24 24 3 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 110.619 104.7831 104.6347 119.6744 117.7698 112.2587 113.5163 114.0449 107.5262 113.8726 107.4898 113.3294 105.7789 108.3923 109.5813 103.7283 106.129 115.0314 109.4855 112.3486 120.9589 118.6399 120.3842 112.7209 108.4433 108.3897 109.4104 110.6645 107.0265 121.2828 120.4235 118.2532 111.518 109.8761 109.558 110.2537 109.2354 106.2566 109.5326 129.1264 121.3387 117.9089 120.9756 121.0948 109.1032 109.2992 114.2822 107.8949 108.1165 107.9573 108.4022 120.9189 130.6037 118.0103 120.7897 121.1993 127.9983 110.1837 121.7821 120.0067 107.5834 132.3716 128.0174 110.4663 121.4804 117.963 120.0954 121.8934 126.693 115.8863 117.4187 121.8413 121.1859 116.9595 123.1254 116.2814 120.3491 107.5137 109.1022 109.1496 108.9293 108.8292 113.1624 110.5462 104.3828 109.9124 111.4797 110.3354 110.0353 110.949 110.048 104.7883 110.2014 110.8622 109.8703 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 20 20 20 9 9 26 26 19 19 19 26 26 21 21 21 27 27 23 23 23 28 28 25 25 25 11 11 11 16 16 16 8 8 8 16 16 16 8 8 8 11 11 11 7 7 7 10 10 10 29 29 29 7 7 9 9 29 29 1 1 8 8 30 30 8 8 15 15 8 8 12 12 7 7 7 31 31 31 32 32 32 10 10 10 18 18 18 10 10 13 13 9 9 22 22 9 9 17 17 10 10 35 35 14 14 23 23 14 14 20 20 12 12 39 39 2 2 15 15 14 14 40 40 4 4 17 17 22 22 41 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 9 9 9 20 20 19 19 26 26 26 21 21 26 26 26 23 23 27 27 27 25 25 28 28 28 8 8 8 8 8 8 11 11 11 11 11 11 16 16 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 12 12 12 12 15 15 15 15 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 18 18 18 18 17 17 17 17 22 22 22 22 19 19 19 19 20 20 20 20 23 23 23 23 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 25 25 25 8 14 30 5 17 15 21 3 42 43 18 19 2 42 43 17 25 44 45 46 23 24 47 48 49 9 10 29 9 10 29 13 31 32 13 31 32 36 37 38 36 37 38 1 14 30 1 14 30 1 14 30 12 15 12 15 12 15 17 22 17 22 17 22 13 18 13 18 19 35 19 35 12 33 34 12 33 34 12 33 34 11 33 34 11 33 34 21 39 21 39 20 23 20 23 24 40 24 40 2 21 2 21 1 5 1 5 4 25 4 25 3 19 3 19 3 18 3 18 25 41 25 41 6 24 6 24 6 23 6 -123.2337 0.078 118.6399 175.7845 -2.2347 -172.3597 9.8114 -15.2181 -133.2056 102.676 173.108 -9.0716 14.9456 133.0451 -103.1559 41.1388 -139.4009 -76.9444 163.068 45.0943 -55.6258 130.0432 61.3141 -60.9159 -178.9858 82.4438 -43.9913 -164.0721 -146.3905 87.1744 -32.9064 61.8181 -59.4771 -175.3357 -69.0799 169.6249 53.7663 178.2466 60.4831 -60.6047 -51.4751 -169.2386 69.6736 -177.7514 65.8824 -61.7348 -50.9967 -167.3629 65.0199 67.6193 -48.7469 -176.3641 14.6743 -163.8324 -108.6588 72.8345 134.2454 -44.2614 2.2306 -177.2177 121.89 -57.5583 -111.9511 68.6006 -1.8275 -179.471 176.6533 -0.9902 179.6214 -2.0127 1.1058 179.4717 -46.7379 -169.3006 74.3187 74.0058 -48.5569 -164.9375 -168.3031 69.1342 -47.2465 17.2966 139.6424 -103.9479 -165.0103 -42.6645 73.7452 0.1368 179.8325 -177.577 2.1187 -3.6422 179.1939 175.8567 -1.3072 177.4008 -0.1228 -1.9904 -179.514 -178.0033 -0.4007 3.6329 -178.7645 3.6473 -174.0307 -179.5578 2.7642 -176.256 4.291 7.2894 -172.1636 178.1857 0.5802 -1.5087 -179.1141 -0.4539 177.5327 -178.4413 -0.4547 2.2078 -179.1578 179.6843 -1.6813 2.3145 176.4234 -178.1731 -4.0641 175.3656 0.8667 -3.3237 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 362.2277999999997 AuxInfo=1/0/N:16,28,27,22,24,13,11,18,15,26,12,14,10,25,21,19,17,8,9,23,20,7,5,6,4,3,2,1/CRV:4.3,5.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.3,21.3,23.1/rA:49OOOOO1ONCCC3CC3CC3C3CC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s8;s8;s7;s10;s11s12;s9;s10;s7;s14;s12;s2s15;s1s5s17;s3s18s19;s14;s4s17;s22;s6s23s24;s2s3;s4;s6;s8;s9;s11;s11;s13;s13;s15;s16;s16;s16;s18;s22;s24;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.829081 0.000000 6.172936 2.409013 0.000000 4.298080 8.782927 10.420933 0.000000 2.310516 6.094040 7.922743 2.931149 0.000000 5.884130 10.581487 11.842631 2.782152 5.386016 0.000000 3.722769 6.182867 6.449733 6.407591 5.709109 6.477559 0.000000 2.434879 4.967152 5.642281 5.757863 4.505946 6.460102 1.479378 0.000000 1.452929 5.450187 6.314433 4.719325 3.524000 5.595242 2.460742 1.537388 0.000000 2.932449 3.683801 4.122708 6.907487 5.099141 7.891997 2.526770 1.521205 2.511179 0.000000 4.441356 6.434666 6.197407 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10.061674 5.144938 8.982633 7.961235 4.449107 11.198478 10.335861 5.620243 11.351023 4.823031 3.107467 3.585398 2.469043 12.432939 4.249759 0.000000 2.755885 5.155938 6.142771 5.708527 4.394197 6.288046 2.102976 1.107366 2.152971 2.163648 3.385815 3.358006 3.884882 2.721952 2.724824 2.520757 3.467332 4.554276 4.061177 3.457572 4.802765 3.389013 4.592164 4.466719 4.973939 6.346311 6.388351 6.843901 0.000000 2.090213 5.972211 6.520265 5.548383 4.205623 6.265645 2.718009 2.200999 1.105777 2.888390 2.857841 3.536467 3.719736 2.191506 3.716134 4.166613 3.113765 4.701566 4.788079 3.094162 5.196748 3.064619 4.404901 4.350873 4.897850 6.853519 5.757725 7.279174 3.074956 0.000000 4.051607 6.644673 6.472991 7.418338 6.292792 7.541736 2.113913 2.697226 2.811133 3.110414 1.106577 2.898543 2.179270 3.701958 4.432552 3.415212 4.974755 4.125465 5.262093 5.158622 5.139093 3.893562 6.135768 5.275256 6.245159 7.243002 7.804782 8.660434 3.742739 2.163746 0.000000 5.413057 7.582849 7.211242 8.376346 7.604137 8.005330 2.112419 3.407154 4.035233 3.929746 1.105499 3.490683 2.194535 4.610443 5.357362 2.681077 6.010051 4.704278 6.162606 6.422106 5.897184 4.347020 7.010266 5.616529 6.817505 8.146446 9.004398 9.102005 4.197858 3.714324 1.778497 0.000000 5.576326 6.182885 5.173505 9.563106 7.888193 9.849797 3.462396 3.937863 4.674062 3.391977 2.185679 2.173180 1.107128 5.862302 4.594961 4.142654 7.050775 2.724227 4.830606 6.912431 4.076442 6.159813 8.323252 7.557955 8.525470 6.333751 9.883463 10.870579 4.894582 4.165260 2.444729 2.594530 0.000000 5.780774 6.131243 5.339047 9.526301 8.017870 9.625968 2.897604 3.580023 4.795241 3.180862 2.183382 2.161939 1.109542 5.825817 4.410829 2.932980 7.050803 2.921052 4.778679 7.023096 4.182882 5.984715 8.250998 7.319007 8.338449 6.457250 10.064476 10.510570 4.240881 4.671314 3.083647 2.452868 1.773295 0.000000 2.507721 2.836836 4.490930 6.363463 3.705665 7.876146 4.195319 2.761399 3.195781 2.199529 4.918309 3.469664 4.768300 4.263392 1.091866 4.792924 4.377442 3.962363 2.166712 3.395377 3.440193 5.435778 5.647826 6.456503 6.557493 4.203883 6.530935 8.253733 2.601174 3.870078 5.000987 5.968981 5.539131 5.294428 0.000000 5.811392 7.755401 7.766731 8.160116 7.707456 7.527257 2.117167 3.423032 4.505991 4.239547 2.674236 4.242317 3.419419 4.716059 5.476040 1.105077 6.011839 5.487746 6.437960 6.573193 6.446720 4.251446 6.815014 5.264559 6.453795 8.546664 9.087310 8.356467 3.572873 4.773231 3.638270 2.391957 4.297168 3.082153 5.868560 0.000000 4.916120 7.025787 7.568120 6.932778 6.490108 6.554117 2.119264 2.736213 3.851192 3.786991 3.421352 4.353498 4.136184 3.886409 4.710716 1.104549 4.937478 5.618948 5.852347 5.458848 6.237822 3.644656 5.684498 4.526382 5.461733 8.058159 7.929581 7.156746 2.339582 4.510724 4.206597 3.638493 5.188109 3.996873 4.807818 1.786434 0.000000 5.285918 6.219399 6.287387 8.259421 7.177439 8.179585 2.188628 2.817251 4.300987 3.129720 2.895326 3.193687 2.935285 4.901787 4.158500 1.114692 6.015986 4.267094 4.981648 6.196066 5.031078 4.925723 7.016196 6.042257 6.986457 7.006750 9.066188 8.833240 2.805932 4.730317 3.909919 3.194613 3.995986 2.490224 4.628278 1.797166 1.794928 0.000000 6.061372 4.492949 2.838628 10.508066 8.154381 11.307807 4.953986 4.779230 5.712323 3.470610 4.222609 2.199099 2.740574 7.137978 3.964661 5.393113 8.045810 1.094088 3.441410 7.471525 2.170747 7.786618 9.432153 9.180999 9.921517 4.213530 10.677986 12.119949 5.493060 5.449233 4.521114 4.902359 2.567081 2.953379 5.056399 5.876161 6.284723 4.784130 0.000000 4.275780 8.266460 8.851724 5.364859 5.749153 4.587024 2.573986 3.231266 2.917751 4.690285 3.347747 5.290004 4.822437 2.167344 5.745002 3.297450 3.450107 6.710657 7.023972 4.523350 7.434973 1.091755 3.976321 2.195229 3.466445 9.294389 6.261371 5.730566 3.482105 3.138984 3.301543 3.424641 5.503290 5.275885 5.732719 3.414146 3.225421 4.369634 7.351834 0.000000 5.767139 10.177383 11.110097 4.540190 6.370317 2.548450 4.986371 5.380110 4.808957 6.913212 5.900203 7.721762 7.360337 3.419426 7.719643 5.359931 3.900096 9.132321 9.084761 5.361048 9.709441 2.190199 3.440881 1.094609 2.145268 11.363443 5.744722 3.752909 5.251478 5.203927 5.810485 5.879716 8.059769 7.746283 7.416612 5.400837 4.855359 6.433718 9.845161 2.556901 0.000000 7.001093 2.116961 2.119677 11.089360 7.988065 12.782070 7.951680 6.922663 7.636145 5.487899 8.001005 5.485463 6.895988 8.984621 4.455540 8.276093 9.192101 4.453094 3.130355 8.022328 3.127590 10.095428 10.497330 11.259681 11.451861 1.100393 10.967039 13.128759 7.041032 7.841974 8.186467 8.968179 7.168724 7.123711 4.910401 9.183660 8.645422 7.548550 4.907763 10.141870 12.170323 0.000000 6.221176 2.122475 2.123288 10.431700 7.220886 12.253818 7.677970 6.584160 6.968089 5.165003 7.571176 5.169507 6.580458 8.374863 4.184383 8.320541 8.530508 4.190236 2.915162 7.279625 2.915677 9.570864 9.872186 10.757407 10.905594 1.106939 10.123900 12.718294 6.908647 6.987173 7.510285 8.591592 6.694108 7.075504 4.657543 9.217716 8.758839 7.780180 4.678278 9.667005 11.716415 1.842390 0.000000 4.125658 8.015380 9.843941 2.135046 2.127890 4.913725 7.320288 6.266287 5.055371 6.990820 8.189733 8.271529 8.989448 4.498378 6.657337 8.249793 3.106202 9.141117 7.690446 2.770994 8.855619 5.470489 2.918435 5.358322 4.279984 9.293763 1.100543 4.990031 6.050872 5.580316 7.700545 8.974748 9.602989 9.779206 5.801927 9.053886 7.827387 8.818740 10.146607 6.504933 6.338831 10.058580 9.227876 0.000000 5.706540 9.820195 11.621295 2.055063 3.911099 4.410993 8.505136 7.644276 6.379792 8.555030 9.399003 9.813415 10.373463 5.494039 8.355255 9.382403 4.142433 10.780224 9.449921 4.328852 10.587832 6.124737 3.325627 5.607854 4.305767 11.106560 1.100471 4.307299 7.401591 6.851038 8.884094 10.054976 10.981908 11.145981 7.512453 10.071526 8.872619 10.076281 11.762915 7.200751 6.396042 11.871960 11.039255 1.819116 0.000000 4.560073 9.051536 10.593249 2.131032 3.306287 4.255136 7.327661 6.541087 5.107816 7.439409 8.030405 8.574926 9.032840 4.323624 7.416865 8.389718 3.139767 9.563493 8.513037 3.372839 9.506671 5.025356 2.696884 4.773726 3.751095 10.240641 1.105755 4.733422 6.533632 5.373350 7.392366 8.676904 9.535882 9.886088 6.738749 9.028750 8.056279 9.121481 10.480153 6.030371 5.645369 11.111925 10.128472 1.810993 1.807627 0.000000 6.470825 10.687010 12.398102 2.230015 5.354350 2.137769 7.896128 7.421552 6.555881 8.700622 9.073849 9.961406 10.246635 5.213664 8.786014 8.330537 4.251367 11.159774 10.094642 5.211305 11.189332 5.183134 2.890294 4.111114 2.786366 12.093485 3.438731 1.101364 6.899882 7.271610 8.865489 9.486250 11.046090 10.760386 7.974695 8.842261 7.547989 9.138621 12.125454 6.186929 4.509996 12.779070 12.320606 4.146571 3.365725 4.088417 0.000000 6.773738 10.782055 12.362749 3.459849 6.138533 2.130909 7.337816 7.099905 6.554329 8.483462 8.619189 9.679861 9.819598 5.166120 8.722465 7.480073 4.602161 10.948514 10.078673 5.742385 11.097185 4.798846 3.442344 3.643366 2.772452 12.194507 4.893521 1.107180 6.462691 7.354218 8.610433 8.898634 10.700472 10.166463 7.993955 7.881724 6.582284 8.300899 11.873372 5.629568 3.763790 12.829354 12.570209 5.463290 5.051492 5.467190 1.811359 0.000000 7.789237 12.139686 13.701177 3.798060 6.991387 2.057603 8.558844 8.375459 7.586757 9.785307 9.700946 10.944170 11.006774 6.115534 10.067825 8.862768 5.466059 12.235755 11.424978 6.659650 12.423183 5.669401 4.093973 4.337011 3.338822 13.527795 4.998245 1.100419 7.888332 8.224148 9.539306 9.920962 11.793927 11.443123 9.350421 9.175098 8.056616 9.768566 13.137811 6.513190 4.284105 14.228435 13.803247 5.833116 4.878547 5.415959 1.813046 1.806929 0.000000 0.3429786 0.0948148 0.0782527 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= 305 305 305 305 305 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 22155 NPrTT= 114177 LenC2= 18023 LenP2D= 55551. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 2.76D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 304 304 306 306 306 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1316.76295919205 -1316.76553500899 -0.002575816944 -1317.01125922718 -0.245724218189 -1317.04573708962 -0.034477862432 -1317.15075162210 -0.105014532484 -1317.15784327716 -0.007091655064 -1317.15914243084 -0.001299153677 -1317.15936078417 -0.000218353334 -1317.15937104520 -0.000010261027 -1317.15928673542 0.000084309781 -1317.15928680286 -0.000000067435 -1317.15928739769 -0.000000594837 -1317.15928761589 -0.000000218196 -1317.15928768299 -0.000000067103 -1317.15928768633 -0.000000003341 -1317.15928768646 -0.000000000131 -1317.15928768648 -0.000000000015 -1317.15928768647 0.000000000012 -1317.15928769 18 1.313406450638e+03 -8.401276996299e+03 3.109011100936e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1369365186. IVT= 334208 IEndB= 334208 NGot= 2818572288 MDV= 1466056075 LenX= 1466056075 LenY= 1465951950 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= 52003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.74790030e-02 -2.29060389e+00 -8.77869816e-02 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 8 8 8 8 8 8 7 6 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 -0.047800869 0.019078881 0.005748562 -0.006211600 0.021308763 -0.006532074 -0.022034496 0.004738921 0.003737550 -0.008245590 0.019968627 -0.019715739 -0.007483178 0.049324149 -0.005843318 0.031484527 0.004008600 0.023272932 0.001636346 0.000671836 -0.001493447 -0.006413895 -0.002954797 -0.001293913 0.002878920 -0.004672591 0.003046114 -0.003880244 -0.006809346 0.003733643 0.000762174 -0.001127231 0.009173383 0.010595515 -0.001000001 -0.002210345 -0.002949330 -0.001765378 0.001887730 0.005595927 -0.019262636 0.000861299 0.005632458 0.002869663 -0.007274832 0.006251681 -0.002368760 -0.005700339 -0.001036110 0.005205086 -0.003453479 -0.002628397 -0.006752849 0.003358551 0.046816002 -0.014889687 -0.005641543 0.028078678 -0.017187494 -0.000156458 0.012568054 -0.043520951 0.012550933 0.002201728 -0.017770868 0.007637203 0.004875953 -0.004032485 0.002373214 0.000033337 -0.003248366 0.000778039 -0.013329206 -0.021651637 -0.000368220 -0.052358200 0.053088201 -0.005206358 0.018606106 0.011102821 0.008869081 0.006692458 -0.000399789 -0.015953863 0.006488016 0.000421970 -0.002392380 -0.006895064 -0.002602216 0.003767082 0.002764747 0.004936608 0.005329545 0.002860363 -0.005430283 -0.003643322 -0.004127720 -0.003800312 0.004540345 -0.003440758 -0.006464779 -0.003470811 0.004497952 0.003303140 -0.000187291 0.000410817 -0.005977912 0.002806155 0.003317728 0.003890547 -0.003686391 -0.011419853 0.000438059 -0.005740283 -0.004178114 -0.003828819 0.002568681 -0.005551579 -0.003440729 -0.001157745 0.005825750 -0.002754034 -0.000109359 -0.003588893 -0.000318077 -0.006338148 -0.000369598 0.004011070 0.005951067 0.000117067 -0.003986150 0.005480179 -0.003181153 0.006387538 -0.001534889 0.007310683 -0.004510948 0.001735252 -0.003217043 0.005106163 -0.007207755 -0.003069979 -0.007410915 -0.005651497 0.005107883 0.000079395 0.002757262 0.053088201 0.012840660 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1317.20658967157 -1317.20659925156 -0.000009579985 -1317.20659916529 0.000000086269 -1317.20659931682 -0.000000151535 -1317.20659932356 -0.000000006739 -1317.20659932711 -0.000000003547 -1317.20659932742 -0.000000000310 -1317.20659932750 -0.000000000081 -1317.20659932745 0.000000000046 -1317.20659933 9 1.311056963845e+03 -8.303455038735e+03 3.061688101691e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1369365186. IVT= 334208 IEndB= 334208 NGot= 2818572288 MDV= 1466056075 LenX= 1466056075 LenY= 1465951950 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= 52003 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 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0.070564 0.072148 0.083954 0.087920 0.089611 0.093132 0.099634 0.102928 0.105973 0.109542 0.119201 0.122138 0.127248 0.128943 0.139954 0.140808 0.145459 0.148422 0.156530 0.159721 0.163996 0.167385 0.172141 0.176890 0.180931 0.181488 0.183335 0.186435 0.187639 0.189637 0.193344 0.199002 0.202783 0.206714 0.215876 0.219177 0.227633 0.231735 0.236216 0.239605 0.242280 0.243602 0.248988 0.249856 0.252129 0.261128 0.268395 0.272568 0.280415 0.289228 0.290986 0.292988 0.297557 0.300044 0.304130 0.309422 0.314126 0.317006 0.325761 0.331709 0.336412 0.341157 0.348359 0.350037 0.355244 0.362606 0.365576 0.371164 0.372867 0.374438 0.383962 0.388719 0.390008 0.399652 0.401945 0.406202 0.413389 0.418717 0.424372 0.430436 0.435210 0.439879 0.441668 0.447117 0.458640 0.460598 0.471648 0.481861 0.486381 0.487458 0.496536 0.502070 0.506849 0.519461 0.534709 0.545597 0.558292 0.563405 0.566306 0.585370 0.597146 0.599988 0.621319 0.628432 0.630424 0.654536 0.663977 0.664859 0.682439 0.704539 0.718803 0.724832 0.738455 0.752985 0.768314 0.778870 0.779238 0.790038 0.792229 0.803583 0.809492 0.818273 0.825809 0.835772 0.839375 0.850814 0.859610 0.867614 0.881050 0.885490 0.897146 0.906294 0.914229 0.934461 0.944568 0.949241 0.960988 0.965559 0.975781 0.980467 0.988415 0.997697 1.011304 1.014088 1.037745 1.046858 1.057756 1.070622 1.075555 1.079106 1.087873 1.100759 1.103080 1.112976 1.119048 1.120966 1.127640 1.146575 1.154674 1.159549 1.164172 1.175986 1.181123 1.194025 1.213125 1.222582 1.237382 1.258805 1.262561 1.287919 1.348816 1.392920 1.417043 1.428016 1.449022 1.508379 1.551990 1.689901 1.740793 1.750792 1.763650 1.767152 1.811492 22.266196 22.337580 22.461582 22.499982 22.513356 22.521188 22.526090 22.549651 22.565107 22.577207 22.587780 22.593498 22.624319 22.658142 22.676424 22.693722 22.711047 22.717005 22.735003 22.798248 22.806115 31.536808 41.522387 41.534634 41.550631 41.551824 41.565060 41.571347 29.116433 29.116382 29.115526 29.116769 29.117290 29.116709 22.049257 15.956012 15.959561 15.955576 15.957157 15.955971 15.953463 15.953350 15.957452 15.958149 15.958477 15.951706 15.957886 15.952237 15.957536 15.955240 15.954239 15.954525 15.953931 15.953733 15.953262 15.956226 2.304360 2.433909 2.482687 2.606312 2.815156 2.704612 1.692887 1.632762 1.586261 1.601562 1.663085 1.713320 1.710185 1.700636 1.613616 1.650645 1.662925 1.629908 1.718404 1.717024 1.650211 1.705631 1.451309 1.681136 1.733008 1.669949 1.454931 1.399390 1.652023 1.356585 1.555507 1.508531 1.401754 1.320047 1.469353 1.475766 1.332121 1.382552 1.297308 1.379272 1.243912 1.403838 1.406978 1.441309 1.386009 1.418309 1.732141 1.420771 1.463536 1.327582 1.381076 1.380748 1.344627 1.414857 1.425079 1.729238 2.248472 1.608661 1.949807 2.063132 1.881415 1.846283 1.643149 1.797405 1.708777 2.253531 2.005183 2.011579 2.120437 1.498490 1.916595 1.896072 1.828789 1.896142 1.676592 1.519810 1.704421 1.976141 2.057735 2.134819 2.243582 2.330222 2.018668 1.459115 1.716780 1.415162 1.657551 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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 O O O O O O N C 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 -0.248443 -0.261518 -0.265449 -0.293584 -0.234752 -0.282897 -0.107563 -0.255286 -0.238840 0.351521 -0.473259 0.328893 -0.558240 0.405114 -0.468849 -0.640901 -0.060051 -0.516397 0.158996 0.124567 0.169942 -0.411419 0.100746 -0.338235 0.180786 -0.205751 -0.527662 -0.521482 0.241632 0.270214 0.226263 0.226955 0.225118 0.234250 0.276423 0.223697 0.233063 0.216165 0.256945 0.280181 0.257272 0.239419 0.232047 0.293905 0.229392 0.217847 0.266415 0.212595 0.230217 0.00000 -1.14580836e-01 -1.41581970e+00 -2.77002193e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2912 -3.5987 -0.0704 3.6111 -153.2065 -154.3973 -157.7749 4.0468 -6.0211 2.3244 1.9197 0.7290 -2.6487 4.0468 -6.0211 2.3244 -21.8875 13.7742 14.2500 -56.0498 114.3265 -32.4539 3.3184 15.5253 17.2933 22.4124 -12629.6479 -3378.4247 -647.5059 63.2367 -137.8259 37.1895 29.5257 111.6412 -0.1893 -2339.5017 -2170.8046 -686.3404 30.7296 62.5575 49.5079 0 -1317.2065993 3.898E-9 2.968E-5 1.4272637,0.5419626,-1.9692264,3.0086792,-4.4765036,1.7281512 C01 [X(C21H21N1O6)] -0.1145808 -1.4158197 -0.0277002 @ 0.000044465 0.000007745 -0.000013733 -0.000009460 -0.000064375 0.000015992 0.000064478 -0.000049562 -0.000008738 -0.000037294 -0.000126281 -0.000002205 0.000011543 0.000076391 -0.000013646 -0.000019576 0.000012290 -0.000033403 -0.000023549 0.000021395 -0.000007165 -0.000001080 -0.000041811 -0.000004842 -0.000001471 0.000018391 0.000009454 -0.000004585 0.000014639 0.000006605 0.000015189 0.000004045 -0.000001177 0.000002768 0.000002776 -0.000005341 -0.000006877 0.000000246 -0.000003171 0.000011489 -0.000033323 -0.000001514 0.000005319 -0.000010565 -0.000008275 0.000008519 -0.000000777 0.000010114 0.000018188 0.000032213 0.000000102 0.000015505 -0.000009565 -0.000002001 0.000004279 0.000059674 -0.000018094 -0.000055054 -0.000111899 0.000024395 -0.000095853 0.000034210 0.000015296 -0.000016407 0.000005261 0.000009293 0.000035741 0.000163116 -0.000018903 0.000025904 0.000018086 0.000011857 0.000010847 -0.000091875 -0.000001895 0.000022017 0.000025187 -0.000025358 -0.000013784 0.000094543 0.000008722 0.000012917 -0.000013457 0.000036539 0.000004139 0.000002347 -0.000000532 0.000000230 0.000001025 0.000003795 0.000000712 0.000000318 0.000002436 -0.000004504 0.000000519 -0.000000639 0.000000934 0.000002005 0.000002114 -0.000001131 -0.000000787 0.000000099 -0.000004446 0.000002824 0.000000038 -0.000000319 -0.000000731 0.000000714 -0.000001530 -0.000000175 0.000000123 -0.000002730 -0.000001562 -0.000000849 -0.000003043 0.000002402 0.000000781 -0.000008007 0.000007195 0.000002138 0.000006691 0.000003763 -0.000001269 -0.000001819 0.000004336 0.000003297 0.000000405 -0.000002352 0.000003978 -0.000010248 -0.000017556 -0.000002062 -0.000003775 -0.000023335 0.000001685 0.000009932 -0.000017898 0.000014062 -0.000000944 -0.000000822 -0.000009118 -0.000003111 0.000002065 -0.000000825 -0.000001615 -0.000000301 0.000001125 362.2277999999997 AuxInfo=1/0/N:16,28,27,22,24,13,11,18,15,26,12,14,10,25,21,19,17,8,9,23,20,7,5,6,4,3,2,1/CRV:4.3,5.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.3,21.3,23.1/rA:49OOOOO1ONCCC3CC3CC3C3CC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s8;s8;s7;s10;s11s12;s9;s10;s7;s14;s12;s2s15;s1s5s17;s3s18s19;s14;s4s17;s22;s6s23s24;s2s3;s4;s6;s8;s9;s11;s11;s13;s13;s15;s16;s16;s16;s18;s22;s24;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2119 CBGUSER 000001309 EM64L-G09RevD.01 11-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C21H21NO6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 362.2277999999997 0 1 AuxInfo=1/0/N:16,28,27,22,24,13,11,18,15,26,12,14,10,25,21,19,17,8,9,23,20,7,5,6,4,3,2,1/CRV:4.3,5.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.3,21.3,23.1/rA:49OOOOO1ONCCC3CC3CC3C3CC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s8;s8;s7;s10;s11s12;s9;s10;s7;s14;s12;s2s15;s1s5s17;s3s18s19;s14;s4s17;s22;s6s23s24;s2s3;s4;s6;s8;s9;s11;s11;s13;s13;s15;s16;s16;s16;s18;s22;s24;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19335.inp" -scrdir="/scratch/" chk=000001309-Freq.chk nprocshared=8 mem=21GB #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 000001309 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 16 16 16 16 16 16 14 12 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000201 0.000038 0.037814 0.013183 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.461560e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2613.5033563564 322 756 322 101 101 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 49 49 49 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 0 362.2277999999997 AuxInfo=1/0/N:16,28,27,22,24,13,11,18,15,26,12,14,10,25,21,19,17,8,9,23,20,7,5,6,4,3,2,1/CRV:4.3,5.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.3,21.3,23.1/rA:49OOOOO1ONCCC3CC3CC3C3CC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s8;s8;s7;s10;s11s12;s9;s10;s7;s14;s12;s2s15;s1s5s17;s3s18s19;s14;s4s17;s22;s6s23s24;s2s3;s4;s6;s8;s9;s11;s11;s13;s13;s15;s16;s16;s16;s18;s22;s24;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.929404 0.000000 6.215052 2.398121 0.000000 4.571568 8.979275 10.660735 0.000000 2.317772 5.918339 7.739738 3.325480 0.000000 6.092704 10.686067 12.055579 2.810775 5.717247 0.000000 3.782294 6.286295 6.544973 6.760867 5.845151 6.733269 0.000000 2.502699 5.080235 5.746884 6.040741 4.574153 6.608746 1.485713 0.000000 1.492983 5.658159 6.524002 4.917664 3.573234 5.721195 2.464876 1.569627 0.000000 2.943162 3.780033 4.207717 7.157979 5.041198 8.048348 2.537560 1.541948 2.599669 0.000000 4.436158 6.536487 6.300297 7.790289 6.684994 7.774899 1.484766 2.466382 3.153106 2.868607 0.000000 4.153826 4.206866 3.778961 8.423889 6.347762 9.129632 2.898217 2.582337 3.617637 1.424904 2.538732 0.000000 4.952632 5.727743 5.058796 8.854651 7.245107 9.120732 2.522909 3.010669 3.994825 2.572066 1.545346 1.525629 0.000000 2.368154 6.949862 7.985336 3.793447 3.585109 4.216542 3.062298 2.604488 1.517770 3.957544 3.999505 4.991249 5.146795 0.000000 2.922099 2.528026 3.643695 7.157403 4.562916 8.474155 3.832223 2.555253 3.270260 1.428409 4.291585 2.475813 3.881655 4.568375 0.000000 4.915156 6.760733 6.980454 7.511118 6.784518 7.218453 1.480078 2.480483 3.736693 3.306518 2.487161 3.557054 3.112961 4.091634 4.454506 0.000000 2.350909 7.086848 8.469374 2.518796 2.502900 3.756612 4.363286 3.591315 2.402357 4.739556 5.330059 5.943193 6.343571 1.422623 4.963691 5.298993 0.000000 5.076573 3.642301 2.526686 9.532444 7.120521 10.448265 4.318339 3.895185 4.835837 2.476012 3.848047 1.428081 2.535672 6.280682 2.870629 4.835419 7.103933 0.000000 4.090229 1.421967 2.325073 8.404728 5.566244 9.842680 4.938395 3.822476 4.532416 2.415370 5.119424 2.800163 4.324813 5.904462 1.390697 5.478079 6.269365 2.445550 0.000000 1.426857 5.913641 7.473469 3.227890 1.247380 5.121146 4.698214 3.534570 2.401099 4.241614 5.547927 5.521466 6.247707 2.359742 4.094437 5.704245 1.486415 6.469322 5.271570 0.000000 5.020089 2.323474 1.419058 9.493833 6.757644 10.736370 5.134656 4.345177 5.175978 2.803313 4.945342 2.417396 3.805006 6.634017 2.448101 5.638506 7.211849 1.391898 1.411284 6.334210 0.000000 3.747858 8.116379 8.975906 4.273348 4.879638 3.710827 3.133814 3.309909 2.638296 4.807751 4.065657 5.647129 5.447760 1.403229 5.642713 3.918808 2.463617 7.033896 6.982498 3.697402 7.579578 0.000000 3.748846 8.383240 9.860767 1.393673 3.258494 2.494920 5.438599 4.854630 3.757953 6.099051 6.468829 7.300584 7.602516 2.477072 6.311865 6.210378 1.424562 8.496752 7.628411 2.644811 8.608776 2.884641 0.000000 4.721409 9.231974 10.265791 3.703700 5.283550 2.393134 4.458295 4.597590 3.875879 6.108484 5.439117 7.024103 6.837828 2.413611 6.815350 5.016962 2.806260 8.404099 8.185726 4.267162 8.883818 1.413111 2.470997 0.000000 4.737687 9.361665 10.670310 2.396548 4.645800 1.403293 5.445019 5.237575 4.319245 6.661849 6.490102 7.747365 7.791530 2.817882 7.110015 6.049401 2.442708 9.055478 8.477021 3.880218 9.345786 2.471022 1.433927 1.414316 0.000000 6.096073 1.483892 1.489539 10.323900 7.213821 12.003510 7.164223 6.113856 6.723604 4.658702 7.148412 4.659776 6.097684 8.116061 3.665357 7.641056 8.353364 3.667991 2.302331 7.184548 2.302292 9.246997 9.694399 10.440794 10.652132 0.000000 4.627114 8.893880 10.617417 1.483622 2.982640 4.099774 7.455464 6.577664 5.288386 7.482162 8.323098 8.724588 9.279798 4.459494 7.330899 8.382271 3.102471 9.703473 8.447599 3.266326 9.551005 5.197291 2.488123 4.854755 3.665623 10.169448 0.000000 6.744719 11.041433 12.618805 2.909960 5.974605 1.480286 7.627449 7.355401 6.584742 8.738174 8.807649 9.928277 10.061674 5.144939 8.982634 7.961235 4.449108 11.198478 10.335861 5.620244 11.351024 4.823031 3.107467 3.585398 2.469043 12.432939 4.249759 0.000000 2.755885 5.155938 6.142771 5.708527 4.394197 6.288046 2.102976 1.107366 2.152971 2.163647 3.385815 3.358005 3.884881 2.721952 2.724823 2.520758 3.467333 4.554275 4.061177 3.457572 4.802764 3.389013 4.592165 4.466719 4.973939 6.346311 6.388351 6.843902 0.000000 2.090213 5.972211 6.520265 5.548382 4.205623 6.265644 2.718009 2.200998 1.105777 2.888389 2.857841 3.536466 3.719736 2.191506 3.716134 4.166612 3.113765 4.701566 4.788079 3.094162 5.196749 3.064619 4.404901 4.350873 4.897850 6.853519 5.757725 7.279174 3.074955 0.000000 4.051607 6.644673 6.472991 7.418338 6.292792 7.541735 2.113913 2.697225 2.811133 3.110413 1.106577 2.898543 2.179270 3.701957 4.432551 3.415211 4.974754 4.125465 5.262093 5.158621 5.139093 3.893562 6.135768 5.275256 6.245159 7.243002 7.804781 8.660434 3.742738 2.163745 0.000000 5.413057 7.582849 7.211242 8.376345 7.604138 8.005330 2.112419 3.407153 4.035233 3.929745 1.105499 3.490682 2.194535 4.610443 5.357362 2.681077 6.010051 4.704278 6.162606 6.422106 5.897184 4.347020 7.010266 5.616529 6.817505 8.146446 9.004397 9.102006 4.197858 3.714324 1.778497 0.000000 5.576326 6.182886 5.173506 9.563106 7.888194 9.849797 3.462396 3.937863 4.674062 3.391977 2.185678 2.173181 1.107129 5.862302 4.594961 4.142654 7.050775 2.724226 4.830607 6.912431 4.076443 6.159814 8.323252 7.557955 8.525470 6.333752 9.883463 10.870579 4.894582 4.165260 2.444729 2.594529 0.000000 5.780774 6.131243 5.339047 9.526301 8.017870 9.625968 2.897605 3.580023 4.795241 3.180862 2.183382 2.161939 1.109541 5.825817 4.410829 2.932981 7.050804 2.921051 4.778680 7.023096 4.182882 5.984716 8.250999 7.319008 8.338449 6.457251 10.064476 10.510571 4.240882 4.671314 3.083647 2.452868 1.773295 0.000000 2.507721 2.836836 4.490930 6.363463 3.705665 7.876146 4.195319 2.761399 3.195781 2.199529 4.918309 3.469664 4.768300 4.263392 1.091866 4.792925 4.377442 3.962363 2.166711 3.395377 3.440192 5.435778 5.647827 6.456503 6.557494 4.203883 6.530934 8.253734 2.601173 3.870077 5.000986 5.968980 5.539131 5.294428 0.000000 5.811393 7.755402 7.766732 8.160116 7.707456 7.527257 2.117167 3.423032 4.505991 4.239547 2.674236 4.242317 3.419418 4.716060 5.476040 1.105077 6.011840 5.487746 6.437960 6.573193 6.446720 4.251446 6.815015 5.264559 6.453795 8.546665 9.087310 8.356467 3.572874 4.773231 3.638270 2.391957 4.297168 3.082153 5.868560 0.000000 4.916120 7.025787 7.568121 6.932777 6.490108 6.554117 2.119264 2.736213 3.851192 3.786991 3.421352 4.353497 4.136184 3.886409 4.710715 1.104549 4.937478 5.618948 5.852347 5.458849 6.237823 3.644656 5.684499 4.526382 5.461733 8.058160 7.929581 7.156747 2.339583 4.510724 4.206596 3.638492 5.188109 3.996874 4.807818 1.786434 0.000000 5.285918 6.219399 6.287389 8.259420 7.177439 8.179585 2.188628 2.817251 4.300987 3.129720 2.895326 3.193687 2.935284 4.901788 4.158500 1.114693 6.015986 4.267095 4.981649 6.196067 5.031078 4.925723 7.016196 6.042257 6.986457 7.006751 9.066187 8.833240 2.805932 4.730317 3.909919 3.194613 3.995987 2.490225 4.628278 1.797166 1.794928 0.000000 6.061372 4.492950 2.838629 10.508066 8.154382 11.307807 4.953986 4.779230 5.712323 3.470610 4.222608 2.199099 2.740574 7.137978 3.964661 5.393113 8.045810 1.094088 3.441411 7.471525 2.170748 7.786618 9.432153 9.180999 9.921517 4.213531 10.677985 12.119949 5.493059 5.449233 4.521113 4.902359 2.567081 2.953379 5.056399 5.876161 6.284723 4.784130 0.000000 4.275780 8.266460 8.851724 5.364859 5.749153 4.587024 2.573986 3.231265 2.917751 4.690284 3.347747 5.290004 4.822436 2.167344 5.745001 3.297450 3.450107 6.710656 7.023972 4.523350 7.434974 1.091756 3.976321 2.195230 3.466445 9.294390 6.261370 5.730567 3.482105 3.138983 3.301542 3.424641 5.503290 5.275886 5.732719 3.414145 3.225421 4.369634 7.351834 0.000000 5.767140 10.177383 11.110098 4.540190 6.370317 2.548450 4.986371 5.380109 4.808958 6.913212 5.900203 7.721761 7.360337 3.419426 7.719643 5.359930 3.900096 9.132321 9.084761 5.361048 9.709442 2.190199 3.440881 1.094609 2.145268 11.363443 5.744722 3.752910 5.251479 5.203926 5.810485 5.879716 8.059769 7.746283 7.416612 5.400837 4.855359 6.433718 9.845161 2.556901 0.000000 7.001092 2.116961 2.119676 11.089359 7.988065 12.782069 7.951680 6.922664 7.636144 5.487899 8.001005 5.485463 6.895988 8.984621 4.455540 8.276094 9.192101 4.453095 3.130355 8.022328 3.127590 10.095428 10.497330 11.259681 11.451861 1.100392 10.967038 13.128759 7.041031 7.841974 8.186466 8.968179 7.168725 7.123711 4.910400 9.183660 8.645422 7.548551 4.907764 10.141870 12.170323 0.000000 6.221176 2.122475 2.123288 10.431700 7.220886 12.253817 7.677970 6.584161 6.968089 5.165004 7.571177 5.169508 6.580459 8.374862 4.184384 8.320542 8.530508 4.190237 2.915162 7.279625 2.915677 9.570865 9.872186 10.757408 10.905594 1.106939 10.123900 12.718295 6.908646 6.987173 7.510284 8.591592 6.694109 7.075504 4.657543 9.217717 8.758839 7.780180 4.678279 9.667005 11.716415 1.842390 0.000000 4.125659 8.015380 9.843942 2.135046 2.127890 4.913724 7.320288 6.266287 5.055371 6.990821 8.189733 8.271529 8.989447 4.498378 6.657337 8.249793 3.106201 9.141116 7.690446 2.770994 8.855620 5.470489 2.918435 5.358322 4.279984 9.293763 1.100543 4.990031 6.050872 5.580316 7.700544 8.974748 9.602989 9.779206 5.801927 9.053886 7.827387 8.818740 10.146607 6.504932 6.338831 10.058580 9.227876 0.000000 5.706540 9.820194 11.621295 2.055063 3.911099 4.410993 8.505136 7.644276 6.379792 8.555030 9.399003 9.813414 10.373462 5.494039 8.355255 9.382403 4.142433 10.780223 9.449920 4.328851 10.587832 6.124736 3.325627 5.607853 4.305767 11.106560 1.100471 4.307299 7.401590 6.851037 8.884093 10.054975 10.981907 11.145981 7.512453 10.071526 8.872619 10.076280 11.762915 7.200751 6.396042 11.871959 11.039255 1.819116 0.000000 4.560074 9.051537 10.593250 2.131033 3.306287 4.255135 7.327662 6.541087 5.107816 7.439409 8.030405 8.574926 9.032840 4.323624 7.416866 8.389719 3.139768 9.563493 8.513037 3.372839 9.506672 5.025356 2.696884 4.773726 3.751095 10.240641 1.105755 4.733423 6.533632 5.373350 7.392366 8.676905 9.535882 9.886089 6.738750 9.028751 8.056280 9.121481 10.480154 6.030372 5.645369 11.111925 10.128472 1.810993 1.807626 0.000000 6.470825 10.687010 12.398103 2.230015 5.354350 2.137769 7.896128 7.421552 6.555881 8.700622 9.073849 9.961405 10.246635 5.213664 8.786015 8.330537 4.251367 11.159774 10.094642 5.211305 11.189332 5.183134 2.890294 4.111114 2.786366 12.093485 3.438731 1.101364 6.899883 7.271610 8.865489 9.486250 11.046091 10.760387 7.974695 8.842261 7.547989 9.138621 12.125454 6.186929 4.509996 12.779070 12.320607 4.146571 3.365726 4.088417 0.000000 6.773738 10.782055 12.362749 3.459848 6.138532 2.130909 7.337816 7.099905 6.554329 8.483461 8.619189 9.679860 9.819597 5.166120 8.722465 7.480073 4.602161 10.948514 10.078672 5.742384 11.097185 4.798845 3.442343 3.643365 2.772451 12.194507 4.893521 1.107179 6.462691 7.354217 8.610432 8.898634 10.700472 10.166463 7.993955 7.881724 6.582284 8.300898 11.873371 5.629567 3.763790 12.829353 12.570209 5.463289 5.051492 5.467190 1.811359 0.000000 7.789237 12.139686 13.701177 3.798060 6.991387 2.057604 8.558844 8.375459 7.586757 9.785306 9.700946 10.944169 11.006773 6.115534 10.067825 8.862768 5.466059 12.235755 11.424978 6.659650 12.423183 5.669400 4.093973 4.337011 3.338822 13.527796 4.998246 1.100419 7.888332 8.224148 9.539305 9.920962 11.793927 11.443123 9.350421 9.175098 8.056616 9.768566 13.137811 6.513190 4.284105 14.228434 13.803247 5.833115 4.878548 5.415960 1.813046 1.806929 0.000000 C21H21NO6 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 0 362.2277999999997 AuxInfo=1/0/N:16,28,27,22,24,13,11,18,15,26,12,14,10,25,21,19,17,8,9,23,20,7,5,6,4,3,2,1/CRV:4.3,5.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.3,21.3,23.1/rA:49OOOOO1ONCCC3CC3CC3C3CC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s8;s8;s7;s10;s11s12;s9;s10;s7;s14;s12;s2s15;s1s5s17;s3s18s19;s14;s4s17;s22;s6s23s24;s2s3;s4;s6;s8;s9;s11;s11;s13;s13;s15;s16;s16;s16;s18;s22;s24;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3429785 0.0948148 0.0782527 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= 22155 NPrTT= 114177 LenC2= 18023 LenP2D= 55551. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 2.76D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 304 305 306 306 306 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1316.83387861370 -1316.95012976413 -0.116251150434 -1317.04135356538 -0.091223801250 -1316.26066735116 0.780686214220 -1317.13659511504 -0.875927763875 -1317.19281327913 -0.056218164092 -1317.20528155275 -0.012468273621 -1317.20627291355 -0.000991360801 -1317.20632753961 -0.000054626063 -1317.20634803730 -0.000020497689 -1317.20660119445 -0.000253157151 -1317.20660141318 -0.000000218730 -1317.20660178913 -0.000000375948 -1317.20660211406 -0.000000324924 -1317.20660220903 -0.000000094976 -1317.20660221212 -0.000000003085 -1317.20660221236 -0.000000000237 -1317.20660221248 -0.000000000125 -1317.20660221 18 1.311056930616e+03 -8.303454932835e+03 3.061688043650e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1369365718. IVT= 334740 IEndB= 334740 NGot= 2818572288 MDV= 1466055543 LenX= 1466055543 LenY= 1465951418 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= 52003 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 2818571472 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1369045596. 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= 52003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.23D-14 1.00D-09 XBig12= 6.35D+02 9.68D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.23D-14 1.00D-09 XBig12= 2.19D+02 1.76D+00. 147 vectors produced by pass 2 Test12= 2.23D-14 1.00D-09 XBig12= 1.06D+00 6.41D-02. 147 vectors produced by pass 3 Test12= 2.23D-14 1.00D-09 XBig12= 7.30D-04 2.10D-03. 108 vectors produced by pass 4 Test12= 2.23D-14 1.00D-09 XBig12= 1.13D-07 3.30D-05. 14 vectors produced by pass 5 Test12= 2.23D-14 1.00D-09 XBig12= 1.91D-11 3.74D-07. 2 vectors produced by pass 6 Test12= 2.23D-14 1.00D-09 XBig12= 4.91D-15 4.97D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 712 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 261.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 351.886 8.495 283.311 20.131 -9.836 149.703 577.852 5.725 586.088 56.600 -47.884 259.919 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5377.800S 2017-04-11T09:07:58.000+02:00 -18.80804 -18.80538 -18.80105 -18.79758 -18.78340 -18.75783 -14.00432 -10.02957 -10.01382 -9.98493 -9.97473 -9.97089 -9.96651 -9.96362 -9.95109 -9.94006 -9.93712 -9.93427 -9.93231 -9.93050 -9.92180 -9.91975 -9.91857 -9.91597 -9.91347 -9.91066 -9.90733 -9.90681 -1.02431 -1.00301 -0.97637 -0.95216 -0.94036 -0.93780 -0.85961 -0.79438 -0.78679 -0.72655 -0.71646 -0.71039 -0.69855 -0.67502 -0.66899 -0.64749 -0.63110 -0.62356 -0.61142 -0.58027 -0.57363 -0.56461 -0.55934 -0.54520 -0.51559 -0.50843 -0.47998 -0.46867 -0.46579 -0.46059 -0.45978 -0.45426 -0.44628 -0.43938 -0.42667 -0.42303 -0.41555 -0.41236 -0.40725 -0.39911 -0.39740 -0.39446 -0.38680 -0.38397 -0.37930 -0.37513 -0.36757 -0.36538 -0.36255 -0.35245 -0.34724 -0.34438 -0.33752 -0.33530 -0.33235 -0.32416 -0.32129 -0.31517 -0.30625 -0.30396 -0.30045 -0.29691 -0.29042 -0.26725 -0.26203 -0.25065 -0.24520 -0.23009 -0.22350 -0.21502 -0.19567 -0.18139 -0.17501 -0.08474 -0.04519 -0.03814 -0.02740 0.00187 0.02379 0.03133 0.04358 0.05509 0.05800 0.07056 0.07215 0.08396 0.08792 0.08961 0.09313 0.09963 0.10293 0.10597 0.10954 0.11920 0.12214 0.12725 0.12894 0.13995 0.14081 0.14546 0.14842 0.15653 0.15972 0.16399 0.16738 0.17214 0.17689 0.18093 0.18149 0.18334 0.18643 0.18763 0.18964 0.19335 0.19900 0.20279 0.20671 0.21585 0.21918 0.22763 0.23174 0.23622 0.23961 0.24231 0.24360 0.24899 0.24986 0.25212 0.26113 0.26839 0.27257 0.28041 0.28922 0.29099 0.29298 0.29757 0.30004 0.30411 0.30942 0.31412 0.31701 0.32576 0.33171 0.33643 0.34116 0.34835 0.35004 0.35524 0.36260 0.36558 0.37115 0.37287 0.37443 0.38394 0.38871 0.39000 0.39964 0.40194 0.40620 0.41339 0.41871 0.42437 0.43043 0.43521 0.43988 0.44167 0.44711 0.45863 0.46060 0.47164 0.48185 0.48638 0.48745 0.49652 0.50206 0.50685 0.51945 0.53470 0.54560 0.55829 0.56340 0.56630 0.58537 0.59715 0.59999 0.62132 0.62843 0.63043 0.65453 0.66397 0.66486 0.68244 0.70454 0.71881 0.72483 0.73846 0.75299 0.76831 0.77887 0.77924 0.79004 0.79223 0.80358 0.80950 0.81827 0.82581 0.83577 0.83938 0.85082 0.85961 0.86761 0.88105 0.88549 0.89714 0.90629 0.91422 0.93446 0.94456 0.94924 0.96099 0.96556 0.97578 0.98047 0.98841 0.99770 1.01131 1.01409 1.03774 1.04686 1.05775 1.07063 1.07555 1.07909 1.08787 1.10076 1.10308 1.11297 1.11904 1.12096 1.12764 1.14656 1.15467 1.15954 1.16417 1.17598 1.18112 1.19402 1.21313 1.22258 1.23737 1.25879 1.26255 1.28791 1.34882 1.39292 1.41704 1.42802 1.44902 1.50838 1.55198 1.68990 1.74079 1.75079 1.76365 1.76715 1.81149 22.26619 22.33758 22.46159 22.49998 22.51336 22.52119 22.52609 22.54965 22.56511 22.57721 22.58778 22.59350 22.62432 22.65814 22.67642 22.69372 22.71105 22.71701 22.73500 22.79825 22.80611 31.53682 41.52238 41.53464 41.55063 41.55182 41.56506 41.57134 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 49 O O O O O O N C 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 -0.248438 -0.261538 -0.265474 -0.293546 -0.234724 -0.282915 -0.107493 -0.255364 -0.238813 0.351609 -0.473346 0.328811 -0.558237 0.405093 -0.468903 -0.640921 -0.059996 -0.516348 0.159014 0.124497 0.169929 -0.411372 0.100646 -0.338270 0.180885 -0.205700 -0.527689 -0.521453 0.241646 0.270212 0.226274 0.226970 0.225127 0.234268 0.276453 0.223697 0.233065 0.216162 0.256932 0.280166 0.257263 0.239411 0.232037 0.293917 0.229395 0.217858 0.266404 0.212584 0.230217 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O O O N C C C C C C C C C C C C C C C C C C C C C -0.248438 -0.261538 -0.265474 -0.293546 -0.234724 -0.282915 -0.107493 -0.013718 0.031400 0.351609 -0.020102 0.328811 -0.098842 0.405093 -0.192450 0.032002 -0.059996 -0.259416 0.159014 0.124497 0.169929 -0.131206 0.100646 -0.081007 0.180885 0.265748 0.213481 0.187752 0.00000 -8.70294700e-02 1.41779106e+00 2.65600838e-02 3.51886464e+02 8.49468440e+00 2.83310644e+02 2.01314111e+01 -9.83611705e+00 1.49702584e+02 -4.2651 -1.5349 -0.0009 -0.0009 -0.0007 5.7512 16.9476 31.4387 39.9205 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.8638 31.4369 39.8957 55.0225 68.5035 70.8298 93.1836 94.5900 95.6676 120.3285 134.4555 143.6744 160.9317 163.0791 173.4782 197.7196 210.2250 218.1134 231.7637 241.2247 272.5483 274.0974 287.7948 305.2751 311.2948 348.1214 364.8610 379.1113 410.7699 423.9736 429.5872 465.5871 468.6887 492.6249 501.3011 524.8923 532.4272 564.7983 583.2013 602.1900 628.8335 640.9140 672.0821 678.1701 689.5813 701.5032 708.7648 723.7453 743.5280 768.4798 775.7260 802.9369 822.5672 837.3217 843.7788 858.4198 863.7393 877.7619 919.1531 923.1060 940.0841 950.1473 956.0518 961.5604 973.2115 1002.5403 1010.0863 1034.0935 1036.0799 1043.3323 1062.4270 1072.2670 1110.6978 1111.1317 1119.3541 1122.4574 1128.2429 1142.8583 1150.9196 1154.7685 1157.5032 1168.0765 1188.5004 1194.3729 1197.9516 1214.5318 1226.4712 1241.7135 1248.7238 1257.6366 1270.5269 1284.4732 1313.5173 1321.8106 1347.5837 1359.8946 1360.8536 1371.3256 1398.7662 1411.7666 1420.0375 1420.5396 1436.1404 1441.4849 1451.9385 1454.3287 1456.1394 1466.0232 1468.6444 1469.7681 1471.2050 1484.4721 1485.3054 1487.8719 1491.1603 1584.7203 1593.2762 1621.6541 1623.9191 1675.0300 2905.0989 2965.0803 2977.5728 2986.6196 2987.8361 2995.8295 3001.3070 3021.6918 3021.8353 3023.7844 3051.7155 3076.9512 3087.5326 3100.1325 3111.0537 3131.5082 3133.3614 3157.2848 3157.9511 3185.1853 3187.2588 6.3151 4.6440 5.2949 3.9636 3.9654 2.9927 2.5309 2.3395 3.2189 2.4629 5.0500 1.7774 3.6971 2.2373 2.6160 4.0089 1.1597 3.1943 4.8800 4.0548 3.7179 5.3989 4.8288 5.7685 4.1862 4.8275 5.5411 4.4314 4.2532 3.3144 4.3434 4.4401 4.8227 3.3490 5.1539 5.0919 5.7256 4.6399 5.1629 8.0728 4.8376 5.3773 5.0228 8.4766 8.1991 6.8761 4.5686 4.3849 5.5926 6.0100 4.2251 3.7609 3.3497 3.9388 2.8475 3.4599 1.4432 1.5407 5.9656 2.8406 5.9458 4.1585 3.3724 1.4855 5.9395 4.1940 3.4464 2.6745 4.1408 2.1393 3.3686 1.5010 1.6920 1.3538 1.2392 1.4696 1.0845 1.4483 1.6687 1.4021 1.3861 2.9870 1.7963 1.7674 1.6208 2.2391 1.6021 1.5575 2.4207 3.1479 2.7786 1.8109 1.2878 1.4410 1.2812 1.3240 1.4948 4.3670 4.0339 4.7060 1.4226 3.5624 1.2475 1.3794 1.0530 1.1330 1.1389 1.1225 1.1296 1.8489 1.9840 1.3913 1.0572 1.0623 1.0561 7.4353 8.6767 8.4942 8.7047 11.6555 1.0502 1.0630 1.0346 1.0314 1.0628 1.0617 1.0833 1.0879 1.0873 1.0856 1.1039 1.1009 1.0973 1.1016 1.1093 1.1049 1.1057 1.0927 1.0895 1.0928 1.0956 0.0011 0.0027 0.0050 0.0071 0.0110 0.0088 0.0129 0.0123 0.0174 0.0210 0.0538 0.0216 0.0564 0.0351 0.0464 0.0923 0.0302 0.0895 0.1544 0.1390 0.1627 0.2390 0.2356 0.3167 0.2390 0.3447 0.4346 0.3753 0.4228 0.3510 0.4723 0.5671 0.6242 0.4788 0.7631 0.8266 0.9563 0.8721 1.0346 1.7248 1.1271 1.3014 1.3367 2.2969 2.2971 1.9937 1.3522 1.3533 1.8216 2.0912 1.4980 1.4286 1.3354 1.6271 1.1945 1.5022 0.6344 0.6994 2.9695 1.4262 3.0960 2.2119 1.8161 0.8092 3.3145 2.4836 2.0717 1.6851 2.6189 1.3720 2.2403 1.0168 1.2298 0.9848 0.9148 1.0909 0.8134 1.1145 1.3024 1.1016 1.0942 2.4012 1.4949 1.4855 1.3704 1.9460 1.4199 1.4149 2.2239 2.9335 2.6427 1.7603 1.3091 1.4834 1.3708 1.4426 1.6310 4.8386 4.6502 5.5262 1.6902 4.2355 1.5159 1.6888 1.3079 1.4119 1.4228 1.4214 1.4355 2.3532 2.5301 1.8064 1.3742 1.3855 1.3835 11.0016 12.9773 13.1609 13.5248 19.2675 5.2222 5.5061 5.4046 5.4206 5.5901 5.6143 5.7496 5.8526 5.8497 5.8483 6.0570 6.1410 6.1631 6.2380 6.3256 6.3838 6.3962 6.4175 6.4019 6.5322 6.5575 0.3477 0.5197 0.5799 1.2584 1.8408 2.3345 0.4445 18.5011 6.1443 4.6518 0.2237 0.2641 0.8682 3.2950 3.3779 1.8452 0.6710 0.4933 2.8936 3.3608 6.7104 2.8195 1.9859 0.6299 10.1301 0.0671 0.8209 1.5438 2.8724 4.5159 2.8577 5.1956 1.3401 12.5078 36.6977 13.0658 0.0693 1.7227 7.9944 5.7251 1.8833 31.0641 7.5512 2.7012 11.4966 2.7643 4.5433 1.6787 1.2120 15.1330 24.9458 8.8767 6.2830 24.1155 55.3422 62.9366 8.9501 32.2058 19.7733 22.6926 98.5581 130.0616 40.6250 16.0146 150.7172 37.3465 19.5940 9.2405 26.9009 21.9710 30.7614 8.6604 25.3075 18.2452 9.7333 1.5471 1.0564 18.0649 6.0717 9.2900 6.0353 27.4500 9.3112 44.3178 49.4130 58.9103 65.2442 27.7051 81.5871 186.9096 110.7702 25.4306 2.4456 4.3024 5.6921 3.6701 14.0740 68.3126 0.9949 3.2378 23.9732 4.7158 12.4996 14.8458 21.1890 44.9794 21.9104 4.4750 8.2728 261.7239 123.9121 44.2946 12.7808 45.4123 9.6791 18.9691 23.9128 3.4699 0.2968 370.3150 96.2963 38.8922 93.1103 69.5764 39.8103 135.0935 3.7311 64.7824 3.6313 34.8916 42.0490 29.4650 35.0036 30.7703 32.3324 14.7224 7.3623 6.2465 4.0117 0.9053 3.8697 8 8 8 8 8 8 7 6 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 0.01 -0.07 0.15 -0.11 0.00 -0.10 -0.05 0.06 -0.12 0.05 0.04 0.01 0.06 -0.03 0.21 0.02 0.07 -0.18 0.02 -0.06 0.11 -0.01 -0.06 0.07 -0.02 -0.07 0.08 -0.02 -0.02 0.03 0.06 -0.02 0.09 0.01 0.01 0.02 0.05 0.01 0.05 -0.01 -0.04 0.02 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