Gaussian 09 GINC-KIMIK2022 CBGUSER 000215245 EM64L-G09RevD.01 24-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 396.2225999999997 1 1 AuxInfo=1/0/N:28,18,29,26,30,25,23,27,24,17,15,20,16,19,21,22,14,13,12,11,10,9,7,8,5,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.2,23.1,26.1/rA:47OOOOOO1O1ON2N1CCCCC3C3C3CC3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s1;s2s11;s3s11;s4s12;s14;s13s15;s15;s11;s9s16;s17s19;s5s17;s6s20;s21;s22s23;s1s7;s23;s8s24;s25;s26;s27s29;s12;s13;s14;s18;s18;s18;s2;s3;s4;s26;s5;s8;s28;s28;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7733.inp" -scrdir="/scratch/" chk=000215245.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 000215245 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 16 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 5 5 6 7 8 8 9 9 11 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 18 19 20 21 22 23 23 24 25 26 26 27 28 28 28 29 29 30 11 25 12 37 13 38 14 39 21 41 22 25 27 42 10 19 12 13 18 14 31 16 32 15 33 16 17 19 20 21 34 35 36 20 22 23 24 24 26 27 28 29 40 30 43 44 45 30 46 47 1.462 1.383 1.4204 0.9833 1.4236 0.997 1.4596 1.0037 1.2931 1.1406 1.2269 1.2093 1.3357 1.0389 1.1147 1.3561 1.5566 1.569 1.5138 1.5496 1.1286 1.4974 1.1199 1.487 1.1223 1.3845 1.4413 1.4528 1.4121 1.4261 1.1014 1.1005 1.1024 1.4238 1.4818 1.4789 1.4624 1.4365 1.3795 1.4068 1.4807 1.4308 1.0959 1.4395 1.1022 1.1078 1.1048 1.3674 1.0967 1.0966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 13 14 21 27 1 1 1 12 12 13 2 2 2 11 11 14 3 3 3 11 11 16 4 4 4 12 12 15 14 14 16 13 13 15 15 15 20 11 11 11 34 34 35 9 9 16 17 17 19 5 5 17 6 6 20 21 21 24 22 22 23 1 1 7 23 23 29 8 8 24 25 25 25 43 43 44 26 26 30 27 27 29 1 2 3 4 5 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 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 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 25 37 38 39 41 42 12 13 18 13 18 18 11 14 31 14 31 31 11 16 32 16 32 32 12 15 33 15 33 33 16 17 17 15 19 19 20 21 21 34 35 36 35 36 36 16 20 20 19 22 22 17 23 23 20 24 24 24 26 26 23 27 27 7 28 28 29 40 40 24 30 30 43 44 45 44 45 45 30 46 46 29 47 47 124.846 112.4808 110.4998 112.0475 115.2476 113.7621 113.2407 101.1272 106.6992 112.3318 111.0644 111.8934 110.1999 107.7289 101.9949 115.687 109.8015 110.5353 111.2423 109.3457 103.1821 110.1822 110.7516 111.9602 112.2817 102.9738 106.8458 113.5849 108.5871 112.3299 124.2794 126.8684 108.8521 124.1827 128.107 107.629 107.8494 130.8322 121.107 112.0538 111.9346 112.1619 106.5081 107.6214 106.1854 125.6146 126.6332 107.7359 107.8079 121.7119 130.4801 124.0361 116.7206 119.199 121.0982 122.9808 115.9161 118.4702 120.5313 120.9941 122.7079 119.6148 117.6773 121.8537 108.4768 129.6654 120.1729 121.025 118.802 124.4708 114.3169 121.2124 113.6792 110.6362 111.255 106.9675 107.7452 106.1821 120.6038 118.5345 120.8615 119.3335 117.9207 122.7458 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A85 A86 10 10 9 9 19 19 3 3 -1 -2 179.76 estimate D2E/DX2|estimate D2E/DX2 179.998 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 25 25 25 11 11 37 37 37 38 38 38 39 39 39 41 41 42 42 1 1 1 13 13 13 18 18 18 1 1 1 12 12 12 18 18 18 1 1 1 12 12 12 13 13 13 2 2 2 11 11 11 31 31 31 3 3 11 11 32 32 4 4 12 12 33 33 14 14 17 17 14 14 16 16 13 13 15 15 15 15 21 21 15 15 20 20 9 9 16 16 17 17 19 19 5 5 17 17 6 6 20 20 21 21 26 26 21 21 24 24 22 22 23 23 1 1 1 7 7 7 23 23 40 40 8 8 24 24 26 26 46 46 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 11 11 11 25 25 12 12 12 13 13 13 14 14 14 21 21 27 27 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 30 12 13 18 7 28 11 14 31 11 16 32 12 15 33 17 23 24 30 2 14 31 2 14 31 2 14 31 3 16 32 3 16 32 3 16 32 34 35 36 34 35 36 34 35 36 4 15 33 4 15 33 4 15 33 15 19 15 19 15 19 16 17 16 17 16 17 13 19 13 19 20 21 20 21 9 20 9 20 19 22 19 22 5 23 5 23 17 22 17 22 6 24 6 24 24 26 24 26 23 27 23 27 22 27 22 27 29 40 29 40 8 30 8 30 43 44 45 43 44 45 30 46 30 46 29 47 29 47 27 47 27 47 28.6012 148.993 -93.8929 -8.8745 171.7899 -60.3944 66.6558 -176.958 -37.8892 84.0342 -156.6713 -39.5604 -162.1163 79.3855 4.7147 -172.839 -0.2155 179.807 -173.2179 64.3011 -61.6358 72.9872 -49.4938 -175.4308 -53.1836 -175.6646 58.3984 46.7878 -74.6485 160.9256 167.8224 46.386 -78.0398 -66.4566 172.107 47.6811 -68.2609 51.3198 170.5616 167.8895 -72.5298 46.712 41.4761 161.0569 -79.7013 142.8847 -100.7799 24.9663 -93.3332 23.0022 148.7485 32.2294 148.5648 -85.689 -143.0861 33.2178 -20.5272 155.7767 103.2001 -80.496 126.9138 -53.1268 5.2363 -174.8043 -118.4959 61.4635 -6.1965 176.8544 173.8377 -3.1113 -176.2482 9.1176 3.7164 -170.9178 3.1999 -175.4066 179.9922 1.3857 -2.7855 177.1551 172.4743 -7.5851 8.1956 -174.3076 -165.8371 11.6597 -177.6764 2.39 0.9118 -179.0218 -178.941 0.268 0.9847 -179.8063 169.2364 -10.0038 -8.4414 172.3185 -178.0366 1.958 2.7709 -177.2346 1.2615 -178.7331 -179.502 0.5034 179.4062 -0.4783 0.1854 -179.6991 -0.8312 179.1449 179.1637 -0.8603 0.6767 -119.6982 122.5253 -178.5902 61.0349 -56.7416 -0.543 179.6462 179.3441 -0.4667 -179.4949 0.4356 0.5267 -179.5428 0.189 -179.738 179.9954 0.0684 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 278 282 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 119997 LenC2= 19154 LenP2D= 59365. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 9.93D-05 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 278 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00031 0.00162 0.00331 0.00504 0.00650 0.00941 0.01255 0.01280 0.01322 0.01393 0.01452 0.01530 0.01566 0.01617 0.01648 0.01688 0.01751 0.01830 0.01897 0.01972 0.02058 0.02062 0.02209 0.02277 0.02376 0.02502 0.03012 0.03404 0.03783 0.04060 0.04348 0.04863 0.04994 0.05517 0.05718 0.05835 0.05866 0.06574 0.07038 0.07293 0.07518 0.07593 0.07897 0.08048 0.08157 0.08477 0.10538 0.10937 0.12494 0.14074 0.14603 0.15363 0.15744 0.15972 0.15987 0.16000 0.16003 0.16012 0.16018 0.16026 0.16347 0.16439 0.17221 0.17404 0.19026 0.19910 0.21586 0.22114 0.23022 0.23217 0.23576 0.23695 0.24211 0.24533 0.24867 0.24953 0.24967 0.25063 0.25424 0.25450 0.25811 0.26247 0.26997 0.28250 0.29953 0.30475 0.30907 0.31255 0.31504 0.31759 0.32079 0.32767 0.33126 0.33174 0.33341 0.33427 0.33466 0.33523 0.33647 0.33991 0.34051 0.34058 0.34141 0.34366 0.34941 0.35030 0.35952 0.36971 0.37082 0.37487 0.38266 0.39013 0.39547 0.40370 0.40947 0.41515 0.41917 0.42361 0.44749 0.46675 0.47413 0.48216 0.48600 0.49719 0.50715 0.53396 0.53863 0.56678 0.58649 0.73780 0.83915 0.95029 1.21248 1.48072 1.68858 RFO step: Lambda=-2.21341169D-07. 1 2 3 0.00092627 0.00000168 0.00000000 0.00000163 0.00000007 0.00000007 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 2.91362 2.61044 2.78126 1.87517 2.76381 1.88047 2.81025 1.94158 2.50543 2.14894 2.45515 2.38222 2.57327 1.94995 2.19783 2.54974 2.97637 2.96670 2.89619 2.95277 2.07963 2.85557 2.09023 2.84180 2.09132 2.63931 2.74315 2.75403 2.68399 2.72275 2.08184 2.08560 2.08207 2.72356 2.74991 2.77150 2.77375 2.72080 2.66906 2.70439 2.84669 2.68916 2.06662 2.70555 2.08055 2.09060 2.07784 2.64754 2.06683 2.06673 2.24833 1.94262 1.87986 1.89187 1.99779 1.90094 2.03297 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3.13975 0.00306 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000166 0.000023 0.007432 0.000926 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.939626e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 3 4 4 5 5 6 7 8 8 9 9 11 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 18 19 20 21 22 23 23 24 25 26 26 27 28 28 28 29 29 30 11 25 12 37 13 38 14 39 21 41 22 25 27 42 10 19 12 13 18 14 31 16 32 15 33 16 17 19 20 21 34 35 36 20 22 23 24 24 26 27 28 29 40 30 43 44 45 30 46 47 1.5418 1.3814 1.4718 0.9923 1.4625 0.9951 1.4871 1.0274 1.3258 1.1372 1.2992 1.2606 1.3617 1.0319 1.163 1.3493 1.575 1.5699 1.5326 1.5625 1.1005 1.5111 1.1061 1.5038 1.1067 1.3967 1.4516 1.4574 1.4203 1.4408 1.1017 1.1037 1.1018 1.4412 1.4552 1.4666 1.4678 1.4398 1.4124 1.4311 1.5064 1.423 1.0936 1.4317 1.101 1.1063 1.0995 1.401 1.0937 1.0937 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-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 = -0.0001|-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 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 11 12 13 14 21 27 1 1 1 12 12 13 2 2 2 11 11 14 3 3 3 11 11 16 4 4 4 12 12 15 14 14 16 13 13 15 15 15 20 11 11 11 34 34 35 9 9 16 17 17 19 5 5 17 6 6 20 21 21 24 22 22 23 1 1 7 23 23 29 8 8 24 25 25 25 43 43 44 26 26 30 27 27 29 1 2 3 4 5 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 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 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 25 37 38 39 41 42 12 13 18 13 18 18 11 14 31 14 31 31 11 16 32 16 32 32 12 15 33 15 33 33 16 17 17 15 19 19 20 21 21 34 35 36 35 36 36 16 20 20 19 22 22 17 23 23 20 24 24 24 26 26 23 27 27 7 28 28 29 40 40 24 30 30 43 44 45 44 45 45 30 46 46 29 47 47 128.82 111.3038 107.7081 108.3962 114.4651 108.916 116.4805 100.8175 104.2448 111.0556 111.1089 112.6659 107.0423 109.4144 103.5871 116.6191 109.7415 109.6131 112.2681 110.7369 103.9739 108.7486 108.6318 112.4528 113.4413 109.9587 103.1826 112.4181 106.2914 111.1112 123.6277 127.2822 108.9324 124.4483 128.5222 106.9183 108.6533 130.3571 120.824 110.4591 110.5548 109.9391 109.0039 109.0967 107.7278 126.1281 124.8784 108.992 106.4609 122.5407 130.9984 121.6953 119.7603 118.5131 121.7401 122.217 116.0371 119.5413 120.3132 120.1432 122.1436 118.8202 119.0281 124.4048 111.7868 123.8083 120.0289 119.1964 120.7742 121.9561 117.9567 120.0866 111.5847 108.9447 109.9192 107.3708 110.7541 108.1565 120.8115 119.6125 119.5759 119.8975 118.1555 121.9464 -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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A85 10 9 19 3 -1 180.2239 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 25 25 25 11 11 37 37 37 38 38 38 39 39 39 41 41 42 42 1 1 1 13 13 13 18 18 18 1 1 1 12 12 12 18 18 18 1 1 1 12 12 12 13 13 13 2 2 2 11 11 11 31 31 31 3 3 11 11 32 32 4 4 12 12 33 33 14 14 17 17 14 14 16 16 13 13 15 15 15 15 21 21 15 15 20 20 9 9 16 16 17 17 19 19 5 5 17 17 6 6 20 20 21 21 26 26 21 21 24 24 22 22 23 23 1 1 1 7 7 7 23 23 40 40 8 8 24 24 26 26 46 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 11 11 11 25 25 12 12 12 13 13 13 14 14 14 21 21 27 27 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 12 13 18 7 28 11 14 31 11 16 32 12 15 33 17 23 24 30 2 14 31 2 14 31 2 14 31 3 16 32 3 16 32 3 16 32 34 35 36 34 35 36 34 35 36 4 15 33 4 15 33 4 15 33 15 19 15 19 15 19 16 17 16 17 16 17 13 19 13 19 20 21 20 21 9 20 9 20 19 22 19 22 5 23 5 23 17 22 17 22 6 24 6 24 24 26 24 26 23 27 23 27 22 27 22 27 29 40 29 40 8 30 8 30 43 44 45 43 44 45 30 46 30 46 29 47 29 47 27 47 27 20.4886 140.7425 -102.303 -18.9929 160.9185 -79.5576 47.6658 164.4949 -41.2342 80.5291 -158.4703 37.7008 -89.1469 152.2574 8.357 -169.5784 -0.1769 179.5387 -173.0679 64.0771 -61.2867 72.3208 -50.5341 -175.898 -53.9249 -176.7798 57.8563 49.5196 -73.3713 163.9402 173.5753 50.6843 -72.0041 -61.046 176.0631 53.3747 -59.7748 60.961 179.7747 173.9877 -65.2765 53.5372 48.6379 169.3737 -71.8126 130.9296 -103.5256 18.243 -107.4545 18.0903 139.859 17.974 143.5188 -94.7125 -147.3492 28.3031 -23.5416 152.1107 96.8117 -87.536 139.9942 -45.0857 12.5748 -172.505 -106.4093 68.5109 -9.6786 173.8757 174.5928 -1.8529 -173.342 11.4078 2.1877 -173.0626 4.2103 -175.3681 -179.5362 0.8853 -1.5735 178.3637 174.2128 -5.8501 4.4721 -177.5675 -170.286 7.6743 -179.1385 0.9317 0.4465 -179.4833 -178.4109 0.736 1.5092 -179.3439 173.4198 -6.0297 -4.581 175.9694 -178.4952 0.4548 2.3623 -178.6876 -0.4153 -179.3633 179.0352 0.0872 179.8923 -0.363 0.4461 -179.8093 0.1405 -179.5692 179.1238 -0.5859 32.6912 -85.6846 155.9686 -147.3968 94.2275 -24.1194 -0.4869 179.6048 179.7725 -0.1358 -179.1672 0.5612 0.5539 -179.7176 -0.0152 -179.7331 179.8931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 396.2225999999997 AuxInfo=1/0/N:28,18,29,26,30,25,23,27,24,17,15,20,16,19,21,22,14,13,12,11,10,9,7,8,5,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.2,23.1,26.1/rA:47OOOOOO1O1ON2N1CCCCC3C3C3CC3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s1;s2s11;s3s11;s4s12;s14;s13s15;s15;s11;s9s16;s17s19;s5s17;s6s20;s21;s22s23;s1s7;s23;s8s24;s25;s26;s27s29;s12;s13;s14;s18;s18;s18;s2;s3;s4;s26;s5;s8;s28;s28;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.744817 0.000000 2.610455 4.452343 0.000000 3.370847 3.605317 5.112752 0.000000 5.470145 5.461312 6.555244 2.545675 0.000000 6.816550 7.693187 5.770664 6.472711 5.436796 0.000000 2.267219 3.945673 4.820240 2.479593 4.912981 8.015665 0.000000 8.957905 9.629449 8.302370 7.847009 6.024194 2.640860 9.727322 0.000000 4.739535 5.858429 2.926159 5.737709 5.982088 3.055142 6.545930 5.688378 0.000000 5.487116 6.727999 3.336641 6.811877 7.072845 3.491478 7.445950 6.098591 1.114725 0.000000 1.462038 2.442857 2.471240 3.424678 5.530185 6.873991 2.866930 9.086259 4.617249 5.394582 0.000000 2.521239 1.420417 3.838133 2.499419 4.680976 7.118157 2.644711 9.048259 5.355735 6.287378 1.556611 0.000000 2.341977 3.120601 1.423581 4.084656 5.602670 5.690835 4.173514 8.082128 3.168096 3.902941 1.569037 2.596339 0.000000 3.161827 2.399903 4.324455 1.459611 3.170680 6.109215 3.049414 7.770412 4.980260 6.041250 2.629751 1.549645 3.066183 0.000000 3.218703 3.319506 3.622255 2.305696 3.096249 4.663763 3.870988 6.507845 3.598666 4.693763 2.873016 2.540979 2.547207 1.487013 0.000000 2.927813 3.559162 2.383474 3.466652 4.390125 4.411304 4.355091 6.670932 2.498802 3.519302 2.514975 2.902331 1.497362 2.539100 1.384469 0.000000 4.362669 4.653876 4.570648 2.926443 2.402167 3.638293 4.873486 5.161077 3.607831 4.707440 4.260309 3.929392 3.741480 2.619270 1.441349 2.298660 0.000000 2.387726 2.868779 3.043596 4.723826 6.971414 8.196040 3.600321 10.506327 5.658622 6.253462 1.513840 2.531532 2.554404 3.945439 4.345600 3.857760 5.750358 0.000000 4.058581 4.931772 2.958558 4.455975 4.671666 3.040007 5.553075 5.466758 1.356050 2.470770 3.893847 4.336427 2.652876 3.729664 2.290351 1.452811 2.291501 5.166717 0.000000 4.789252 5.451025 4.269789 4.198271 3.662482 2.361984 5.805645 4.364172 2.483980 3.512845 4.735238 4.798313 3.783137 3.750447 2.306348 2.323381 1.412103 6.153221 1.423793 0.000000 5.350633 5.511334 5.929353 3.077232 1.293106 4.158572 5.340795 4.928904 4.898054 5.962845 5.368391 4.775172 5.082404 3.272836 2.607571 3.692181 1.426143 6.864428 3.645460 2.471597 0.000000 6.162714 6.872293 5.528982 5.376133 4.213526 1.226916 7.104722 2.890513 3.195443 3.957098 6.205591 6.249551 5.204977 5.099279 3.722555 3.781949 2.527727 7.617107 2.638564 1.481766 2.932652 0.000000 6.637180 6.888131 6.929398 4.528023 2.362016 3.668017 6.738414 3.693446 5.333155 6.281864 6.710752 6.214761 6.229169 4.726206 3.899532 4.756358 2.505789 8.213870 4.291901 2.889510 1.478923 2.544061 0.000000 6.936569 7.435417 6.727425 5.451364 3.651043 2.365841 7.461840 2.427009 4.622069 5.418404 7.020276 6.794262 6.242396 5.432258 4.286331 4.754113 2.865443 8.497787 3.876210 2.495642 2.505232 1.462365 1.436492 0.000000 1.382992 4.308940 3.964448 3.029880 5.266197 7.505622 1.209280 9.388116 5.831064 6.638319 2.522071 2.949586 3.630715 3.397227 3.780494 3.923138 4.765250 3.291727 5.006266 5.436874 5.436752 6.726455 6.752999 7.264628 0.000000 7.748465 7.841603 8.253688 5.261536 2.768920 4.815501 7.541094 4.132608 6.707375 7.639049 7.849257 7.195151 7.502534 5.657978 5.071304 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4.916441 6.207724 6.203709 5.111733 8.538815 3.578649 4.229416 2.190353 2.916003 1.106103 3.528521 3.173126 2.187148 4.364665 2.765801 3.212072 4.389523 5.716840 5.742178 6.821207 6.811903 4.635118 8.124144 8.135614 5.734326 9.247101 9.261230 3.907819 0.000000 4.342926 2.415449 5.177825 2.046197 3.256044 6.539343 4.068606 7.994928 5.518921 6.621837 3.470958 2.153239 3.750256 1.106681 2.164498 3.202648 3.043714 4.636237 4.279577 4.211057 3.507648 5.443311 4.883711 5.668782 4.627729 5.739736 7.042134 6.104719 7.090569 7.654990 2.722538 3.902732 0.000000 2.649932 3.842455 2.655918 5.736173 7.675179 8.302197 4.598111 10.646334 5.551388 6.015918 2.177803 3.523580 2.748007 4.828298 4.935840 4.173888 6.261320 1.101661 5.294080 6.453945 7.475825 7.830261 8.715169 8.848350 3.785827 9.946472 10.202777 4.438064 11.156251 11.278869 3.827309 2.953580 5.530239 0.000000 2.662619 3.290272 3.995384 4.940496 7.207040 9.039166 3.687795 11.172043 6.615872 7.295576 2.180515 2.853688 3.533441 4.332684 4.950463 4.679894 6.344376 1.103652 6.020627 6.907266 7.323525 8.336044 8.698257 9.116421 3.264108 9.774257 10.525122 4.135146 11.090081 11.432459 2.635817 3.820714 4.998008 1.795424 0.000000 3.411055 2.441574 3.574196 5.273232 7.330475 8.646621 4.791650 10.885388 6.056353 6.675129 2.171283 2.747953 2.924281 4.220186 4.716007 4.239624 6.152961 1.101784 5.565154 6.586191 7.280367 8.026626 8.615644 8.915878 4.414592 9.772676 10.317186 5.471519 11.053494 11.303665 3.044976 2.679535 4.614704 1.794938 1.781151 0.000000 4.263560 0.992300 4.278016 3.959317 5.474352 7.272736 4.976940 9.200093 5.361805 6.239962 2.807070 2.052313 2.899173 2.592641 3.195531 3.252404 4.453744 3.384075 4.508461 5.109862 5.414204 6.471984 6.701381 7.127060 5.089680 7.760706 8.500950 6.512908 9.025875 9.357168 2.876865 2.433668 2.341027 4.207352 4.028583 2.900799 0.000000 2.148601 4.811318 0.995103 5.391762 6.630748 6.017410 4.413659 8.394542 3.362304 3.803321 2.551104 4.016430 2.003653 4.549763 3.871492 2.783190 4.774872 3.108362 3.326950 4.534427 6.073421 5.724833 7.039016 6.876997 3.367153 8.360197 8.115563 3.778029 9.393023 9.295851 4.665676 2.841495 5.440983 2.650229 3.843761 3.881086 4.829664 0.000000 3.197678 3.905380 5.336730 1.027439 3.162323 7.089008 1.544345 8.431932 6.148125 7.240055 3.388035 2.590996 4.311186 2.057073 2.882981 3.886950 3.596729 4.548688 4.925341 4.792877 3.772572 5.959254 5.158541 6.070875 2.582631 5.875929 7.418202 3.877313 7.256785 7.929881 2.363713 5.049369 2.868817 5.340761 4.442896 5.104669 4.384988 5.057935 0.000000 7.821000 7.915363 8.744295 4.925127 2.502276 5.858226 6.784322 5.298073 7.387898 8.412580 7.926961 7.128527 7.817187 5.589785 5.270963 6.429558 4.133030 9.412883 6.257811 4.916382 2.704114 4.708621 2.167442 3.458585 7.465772 1.093606 3.937213 8.328327 2.193983 3.447191 7.454136 8.374892 5.548750 10.055530 9.687324 9.771328 7.734581 8.696618 5.555818 0.000000 4.705019 4.650228 6.152947 1.329076 1.137168 6.111352 3.528497 7.008274 5.987689 7.146136 4.661386 3.686741 5.017222 2.276384 2.646696 4.018708 2.566148 6.042556 4.647104 3.963951 2.073577 4.841565 3.414515 4.572271 4.358918 3.970783 5.847876 5.556649 5.389294 6.181590 3.873442 5.620542 2.538065 6.815983 6.192026 6.413979 4.751411 6.067885 2.092354 3.596699 0.000000 8.227044 9.226776 7.465120 7.746006 6.145907 1.646735 8.755240 1.031870 4.684342 4.995994 8.413657 8.560624 7.340901 7.414115 6.032595 5.989646 4.791381 9.814132 4.668491 3.735601 4.884257 2.307582 3.894964 2.465196 8.577171 4.666820 1.957053 9.078290 4.408002 3.259713 9.410119 7.791876 7.672304 9.901806 10.551434 10.208746 8.660947 7.600350 8.164249 5.742432 6.914360 0.000000 2.521807 6.373613 4.189644 5.367687 6.646133 7.336100 3.283140 9.172561 5.691064 6.256152 4.052426 5.064587 4.555009 5.400911 5.076463 4.776077 5.696830 4.595884 5.292546 5.844239 6.466909 6.824963 7.399258 7.542034 2.168332 8.426998 8.694376 1.100978 9.466831 9.593349 5.113354 5.598642 6.504289 4.408867 4.549201 5.681985 6.764534 3.226878 4.565351 8.569196 6.021616 8.604147 0.000000 2.862594 6.256216 5.085277 5.473663 7.214782 8.848229 2.990501 10.652286 7.070204 7.701950 4.197522 5.009159 5.208486 5.658344 5.799262 5.685732 6.652610 4.333859 6.529187 7.082842 7.326855 8.198854 8.438479 8.809403 2.138981 9.365775 10.038631 1.106298 10.525935 10.835205 4.696794 6.131802 6.708072 4.305467 3.865222 5.406637 6.875370 4.217310 4.523070 9.319864 6.384063 10.132050 1.778576 0.000000 3.296373 6.686454 5.596854 4.889757 6.172197 8.061307 2.618826 9.545798 6.876373 7.613626 4.739061 5.262092 5.570116 5.410065 5.403694 5.564375 5.914389 5.379055 6.192699 6.401515 6.320184 7.331610 7.284790 7.723812 2.146362 8.072900 8.859996 1.099543 9.164621 9.523522 5.013248 6.615113 6.479751 5.505219 5.055783 6.424517 7.214259 4.725575 3.945611 8.014396 5.501953 9.150644 1.810829 1.786336 0.000000 9.859909 10.178871 10.436154 7.356466 4.913559 6.178446 9.037156 4.552996 8.519797 9.357254 10.050735 9.421539 9.695073 7.880507 7.278271 8.212022 5.925199 11.573941 7.652437 6.211827 4.676596 5.408594 3.443166 3.941315 9.567200 2.181610 3.442804 10.251162 1.093719 2.161412 9.848590 10.237713 7.843206 12.102791 11.940806 11.951774 9.874855 10.404453 7.938263 2.523062 6.037880 5.374349 10.320187 11.306844 9.881522 0.000000 10.201662 10.850972 10.201086 8.475934 6.177452 4.915585 9.913893 2.597161 7.777803 8.360537 10.430532 10.119833 9.732042 8.665220 7.672452 8.230977 6.221345 11.950851 7.274453 5.918922 5.407545 4.667774 3.940960 3.457526 10.147025 3.458320 2.173395 10.703956 2.186427 1.093669 10.747289 10.242835 8.731603 12.286504 12.489819 12.347121 10.398598 10.227792 9.008035 4.367739 7.264709 3.606036 10.511190 11.803515 10.458694 2.519647 0.000000 0.2726073 0.1089232 0.0917418 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= 319 320 321 323 323 MxSgAt= 47 MxSgA2= 47. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 119997 LenC2= 19144 LenP2D= 59179. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 9.20D-05 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 320 320 321 321 322 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1480.96973512540 -1479.33640876480 1.633326360597 -1480.77595814128 -1.439549376483 -1478.76258762783 2.013370513455 -1481.46830204296 -2.705714415130 -1481.46679289322 0.001509149743 -1481.51251452544 -0.045721632219 -1481.51655685506 -0.004042329622 -1481.51806251489 -0.001505659836 -1481.51820059684 -0.000138081943 -1481.51822853801 -0.000027941178 -1481.51823498073 -0.000006442715 -1481.51847078353 -0.000235802796 -1481.51848925418 -0.000018470657 -1481.51847621231 0.000013041869 -1481.51848995347 -0.000013741162 -1481.51849055883 -0.000000605358 -1481.51849056899 -0.000000010163 -1481.51849056940 -0.000000000403 -1481.51849056958 -0.000000000179 -1481.51849056964 -0.000000000067 -1481.51849056959 0.000000000058 -1481.51849057 22 1.476267606426e+03 -9.554380888843e+03 3.538832663596e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357320 IEndB= 357320 NGot= 939524096 MDV= 939295307 LenX= 939295307 LenY= 939183310 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -3.44967274e-01 -8.67397191e-01 -1.63103478e-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 8 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006393763 0.016641214 -0.013366364 -0.007658606 0.006527419 0.029183342 -0.006618821 0.021554211 -0.018882186 0.014265467 -0.040627178 -0.001893241 -0.040478397 -0.039465151 0.009790021 0.030832061 0.080011889 -0.020630596 -0.014544276 -0.059308509 0.016128316 0.002133757 0.041627345 -0.007917228 0.000330379 -0.115685410 0.026301268 0.001675962 0.112937258 -0.026461215 0.000666056 -0.000758011 0.010513949 -0.007937935 -0.018484812 -0.002915005 -0.000491310 -0.000045036 0.019304828 0.000632389 0.001684488 0.003108749 0.000139522 0.002664498 0.003048028 -0.003650460 -0.000336550 0.005578823 -0.002739996 0.001105321 0.002975808 -0.016225708 0.006649815 0.006719883 -0.005394577 0.001152769 0.000542711 0.024398009 0.000088848 -0.006066082 0.025830827 0.024595345 -0.003869934 -0.037467918 -0.065496354 0.018320414 -0.022988506 0.018174578 -0.000057146 -0.005423794 -0.008049707 0.003963806 0.001771795 0.041078831 -0.023909207 0.016709876 -0.022081361 -0.000197172 0.010663494 -0.013886637 0.000919955 -0.003017993 -0.002806566 -0.025851726 -0.009466977 -0.026743201 0.006251130 0.006723729 0.020327910 -0.004529118 0.013215754 0.014821075 0.000205415 -0.000450485 -0.007188281 -0.003686439 -0.006140733 0.006094841 -0.003508162 0.002955653 0.001465188 -0.001578185 0.000845819 -0.004168145 -0.001328097 0.002602003 -0.000172156 0.000648783 0.004051970 0.005727801 0.003969726 0.001398633 -0.002012705 0.003760115 0.004471769 0.008521369 -0.005866368 -0.001714776 0.002698819 -0.000076099 0.015597945 0.012167121 -0.009406499 0.005519442 -0.018903709 0.002341279 0.000347995 -0.001142109 0.004334013 0.001358558 -0.001552555 0.002297248 -0.000369181 -0.001996790 0.001781634 -0.000312829 0.002155612 -0.000245289 -0.002439348 0.000437368 0.000252111 0.115685410 0.021623687 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1481.56682086132 -1481.56682921376 -0.000008352441 -1481.56682830690 0.000000906857 -1481.56682937184 -0.000001064936 -1481.56682939508 -0.000000023240 -1481.56682940760 -0.000000012523 -1481.56682941208 -0.000000004474 -1481.56682941227 -0.000000000192 -1481.56682941242 -0.000000000154 -1481.56682941237 0.000000000050 -1481.56682941 10 1.474926045301e+03 -9.495543622678e+03 3.509909994015e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357320 IEndB= 357320 NGot= 939524096 MDV= 939295307 LenX= 939295307 LenY= 939183310 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. Fock matrices will be formed incrementally for 20 cycles. (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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22.548825 22.579777 22.594732 22.641038 22.660296 22.688016 31.105578 31.357091 41.377709 41.380587 41.383842 41.392250 41.400636 41.411183 41.418585 41.427487 29.115386 29.114988 29.115965 29.116039 29.115343 29.117542 29.117383 29.117590 22.039824 22.047465 15.959211 15.954493 15.953913 15.953126 15.960291 15.957949 15.954936 15.957718 15.958784 15.950553 15.951845 15.950083 15.951197 15.952368 15.951445 15.953789 15.954723 15.954353 15.954566 15.954644 2.476278 2.478747 2.515321 2.468814 2.577420 2.510218 2.673609 2.566810 2.721205 1.719379 1.706253 1.751142 1.700823 1.626399 1.731337 1.802420 1.757788 1.578704 1.826290 1.545550 1.646859 1.597587 1.636703 1.723836 1.701936 1.717191 1.629774 1.834879 1.565228 1.713244 1.612952 1.578891 1.616053 1.703499 1.686414 1.716368 1.814625 1.430755 1.681337 1.729369 1.673486 1.859904 1.544209 1.369213 1.448054 1.396099 1.716594 2.002834 1.694061 1.908197 1.582800 1.368476 1.561453 1.516254 1.458976 1.566043 1.718616 1.557355 1.555330 1.338666 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57.411326 57.406647 57.388516 57.396067 57.397678 57.391791 57.397949 57.400042 57.395546 57.396317 57.385541 57.388591 57.395165 80.071214 80.062753 105.843389 105.848966 105.846778 105.843516 105.846160 105.844369 105.844324 105.843256 1.474926045301D+03 PT40497.600S 2017-11-24T06:48:31.000+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 O O O O O O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.326805 -0.390445 -0.425273 -0.523018 -0.330220 -0.248314 -0.247525 -0.366298 0.083360 0.124520 0.262669 -0.237036 -0.266306 -0.279143 0.277378 0.006648 0.050616 -0.741736 0.026193 0.009610 0.023041 -0.058122 0.395545 0.072971 0.348669 -0.400586 0.143993 -0.771402 -0.175247 -0.326638 0.309823 0.267015 0.295127 0.258413 0.246369 0.257307 0.345101 0.380579 0.426597 0.299908 0.432383 0.420741 0.256781 0.273193 0.261691 0.266370 0.291502 1.00000 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0.18534 0.40247 0.16717 0.43660 0.15507 0.50228 0.24399 0.49658 0.22594 0.50134 0.22939 0.51019 0.21988 0.50514 0.20242 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 O O O O O O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.312984 -0.405167 -0.420125 -0.528513 -0.336215 -0.296262 -0.303158 -0.352242 0.062600 0.112667 0.243736 -0.194847 -0.259142 -0.220415 0.150993 0.049223 0.067987 -0.689286 0.017345 0.018278 -0.030143 -0.042644 0.397620 0.095424 0.341913 -0.393863 0.147465 -0.721079 -0.178849 -0.318966 0.304957 0.281609 0.302417 0.254721 0.235863 0.263271 0.352560 0.372424 0.422651 0.306641 0.430355 0.408336 0.253723 0.277485 0.269268 0.269926 0.292440 1.00000 -8.08474425e-01 -6.21727256e-01 -4.80487415e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0549 -1.5803 -1.2213 2.8656 -105.9575 -160.7968 -152.7997 -18.4714 9.4865 6.1125 33.8938 -20.9455 -12.9484 -18.4714 9.4865 6.1125 98.8886 9.1731 -22.2162 70.6908 -99.3183 -69.3285 -35.0159 20.5316 0.6700 -10.8241 -8639.3800 -3318.1806 -1287.4269 -371.6153 491.2280 87.0150 83.6773 480.7210 136.1708 -2117.9732 -1887.0847 -774.4916 154.4768 108.4417 53.0486 0 -1481.5668294 5.793E-9 3.833E-5 25.1992377,-15.5724361,-9.6268016,-13.7330563,7.0530174,4.54449 C01 [X(C20H17N2O8)] -0.4355939 -0.5254986 -0.454398 @ 0.000018869 0.000036947 0.000038983 -0.000064245 0.000039222 0.000162399 0.000030219 -0.000011406 -0.000006901 -0.000009114 0.000059975 0.000027268 -0.000051788 -0.000009708 0.000008710 0.000018064 0.000087949 -0.000069053 0.000058845 -0.000061283 0.000027396 0.000026146 -0.000059093 -0.000007246 0.000002862 0.000048682 0.000021601 -0.000000779 -0.000038310 -0.000022041 -0.000001475 -0.000055599 -0.000100813 0.000030166 -0.000024365 -0.000163518 0.000021141 0.000039380 0.000016696 0.000067767 -0.000122858 -0.000053463 -0.000020178 0.000028827 -0.000013932 -0.000003533 -0.000005088 0.000026890 0.000020985 -0.000028118 -0.000017498 -0.000035595 0.000005529 0.000044797 -0.000011107 -0.000017989 -0.000042430 0.000018945 0.000017455 0.000004981 -0.000024164 0.000019842 -0.000002387 -0.000020607 -0.000110997 0.000107650 0.000011898 -0.000006740 -0.000000451 -0.000040401 0.000010259 -0.000018617 -0.000061362 0.000041939 0.000010921 -0.000026010 0.000007454 0.000012380 0.000053162 0.000030878 -0.000024129 0.000086730 0.000009442 -0.000016945 0.000014842 0.000008124 -0.000002166 -0.000005925 -0.000009028 0.000007257 0.000014858 0.000012995 0.000011107 -0.000015300 -0.000007547 -0.000001324 -0.000013601 0.000030273 0.000006563 0.000005140 -0.000000954 -0.000011088 0.000006278 -0.000008197 -0.000003417 0.000004896 0.000009255 -0.000008940 0.000014186 0.000016083 -0.000011040 -0.000012214 0.000001632 0.000010340 -0.000029140 -0.000009647 -0.000004283 0.000006334 0.000000146 0.000003636 0.000019094 0.000022077 0.000011959 -0.000034306 0.000039368 0.000014612 -0.000024187 -0.000003236 0.000004170 -0.000020483 -0.000008230 -0.000000416 -0.000024331 -0.000020688 0.000013937 -0.000001747 -0.000000797 0.000005654 0.000000163 -0.000003856 0.000002193 396.2225999999997 AuxInfo=1/0/N:28,18,29,26,30,25,23,27,24,17,15,20,16,19,22,21,14,13,12,11,10,9,7,8,6,3,2,1,5,4,41/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.2,23.1,25.1,30.3,31.2/rA:47OOOO3OO1O1ON2N1CCCCC3C3C3CC3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHH2HHHHHH/rB:;;;;;;;;s9;s1;s2s11;s3s11;s4s12;s14;s13s15;s15;s11;s9s16;s17s19;s5s17;s6s20;s21;s22s23;s1s7;s23;s8s24;s25;s26;s27s29;s12;s13;s14;s18;s18;s18;s2;s3;s4;s26;s4s5;s8;s28;s28;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000215245 EM64L-G09RevD.01 24-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C20H17N2O8)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 396.2225999999997 1 1 AuxInfo=1/0/N:28,18,29,26,30,25,23,27,24,17,15,20,16,19,22,21,14,13,12,11,10,9,7,8,6,3,2,1,5,4,41/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.2,23.1,25.1,30.3,31.2/rA:47OOOO3OO1O1ON2N1CCCCC3C3C3CC3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHH2HHHHHH/rB:;;;;;;;;s9;s1;s2s11;s3s11;s4s12;s14;s13s15;s15;s11;s9s16;s17s19;s5s17;s6s20;s21;s22s23;s1s7;s23;s8s24;s25;s26;s27s29;s12;s13;s14;s18;s18;s18;s2;s3;s4;s26;s4s5;s8;s28;s28;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32456.inp" -scrdir="/scratch/" chk=000215245-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 000215245 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 16 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000244 0.000064 0.116185 0.017047 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.448662e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3029.1407997544 334 788 334 107 107 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 396.2225999999997 AuxInfo=1/0/N:28,18,29,26,30,25,23,27,24,17,15,20,16,19,22,21,14,13,12,11,10,9,7,8,6,3,2,1,5,4,41/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.2,23.1,25.1,30.3,31.2/rA:47OOOO3OO1O1ON2N1CCCCC3C3C3CC3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHH2HHHHHH/rB:;;;;;;;;s9;s1;s2s11;s3s11;s4s12;s14;s13s15;s15;s11;s9s16;s17s19;s5s17;s6s20;s21;s22s23;s1s7;s23;s8s24;s25;s26;s27s29;s12;s13;s14;s18;s18;s18;s2;s3;s4;s26;s4s5;s8;s28;s28;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.872603 0.000000 2.699819 4.424167 0.000000 3.770263 3.641031 5.503080 0.000000 5.516963 5.529769 6.682370 2.453019 0.000000 6.777006 7.835112 5.833826 6.722587 5.562876 0.000000 2.337792 4.371818 4.926631 2.534855 4.494896 7.572963 0.000000 8.832624 9.741920 8.294252 7.973674 6.119601 2.565248 9.121516 0.000000 4.687147 5.884479 2.953318 5.974223 5.999768 3.043156 6.263689 5.597120 0.000000 5.477266 6.785319 3.374759 7.111740 7.138642 3.456003 7.236029 5.988901 1.163043 0.000000 1.541822 2.450634 2.518690 3.629790 5.518970 6.904752 3.086565 9.039119 4.613766 5.441774 0.000000 2.650198 1.471779 3.896450 2.549865 4.650228 7.185903 2.944425 9.051177 5.362213 6.345044 1.575029 0.000000 2.397999 3.079182 1.462544 4.314770 5.620749 5.753792 4.234255 8.067340 3.196456 3.975143 1.569910 2.592693 0.000000 3.308705 2.477193 4.434695 1.487120 3.139637 6.195624 3.085297 7.793084 4.994868 6.107075 2.669759 1.562536 3.091438 0.000000 3.249107 3.413784 3.714418 2.449431 3.078703 4.733369 3.631595 6.502752 3.599650 4.745518 2.875642 2.548568 2.573278 1.503814 0.000000 2.932517 3.591314 2.446944 3.681329 4.401864 4.470921 4.184500 6.650784 2.502634 3.572280 2.504605 2.900851 1.511104 2.557031 1.396661 0.000000 4.366600 4.772473 4.668795 3.060136 2.416826 3.704676 4.478466 5.152581 3.596548 4.740535 4.266836 3.950070 3.775776 2.648252 1.451610 2.318066 0.000000 2.426717 2.863552 3.057512 4.890394 6.968761 8.256806 3.981975 10.487441 5.697407 6.337986 1.532595 2.562859 2.582214 3.997020 4.379754 3.884290 5.786923 0.000000 4.011003 4.979323 3.008074 4.672138 4.692709 3.084356 5.238596 5.422836 1.349264 2.512300 3.879755 4.338202 2.674052 3.745027 2.293307 1.457372 2.292280 5.191714 0.000000 4.764234 5.564032 4.359094 4.390834 3.698883 2.407217 5.394998 4.313068 2.474210 3.538609 4.748345 4.830721 3.832684 3.791516 2.333088 2.359710 1.420308 6.201425 1.441245 0.000000 5.379509 5.650499 6.056732 3.129816 1.325818 4.243010 4.894079 4.952564 4.904043 6.009338 5.389339 4.803815 5.131035 3.304868 2.625227 3.726042 1.440815 6.908022 3.665180 2.488048 0.000000 6.089789 6.972185 5.583111 5.531804 4.265024 1.299211 6.593470 2.862374 3.167527 3.949398 6.187737 6.258329 5.226628 5.119583 3.726154 3.790773 2.521573 7.633106 2.635633 1.455190 2.944036 0.000000 6.602335 7.030147 7.017434 4.565278 2.416427 3.733323 6.193943 3.735438 5.311502 6.290285 6.703154 6.231047 6.255999 4.748386 3.901911 4.769326 2.498870 8.232778 4.289983 2.874422 1.466617 2.544833 0.000000 6.880970 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4.916441 6.207724 6.203709 5.111734 8.538815 3.578649 4.229417 2.190352 2.916004 1.106103 3.528522 3.173126 2.187148 4.364665 2.765800 3.212072 4.389523 5.716839 5.742178 6.821206 6.811903 4.635118 8.124144 8.135615 5.734326 9.247101 9.261231 3.907819 0.000000 4.342925 2.415449 5.177825 2.046197 3.256044 6.539342 4.068606 7.994928 5.518921 6.621837 3.470958 2.153239 3.750256 1.106681 2.164498 3.202647 3.043713 4.636236 4.279577 4.211056 3.507648 5.443310 4.883710 5.668782 4.627729 5.739736 7.042135 6.104719 7.090569 7.654991 2.722538 3.902732 0.000000 2.649932 3.842455 2.655919 5.736172 7.675179 8.302198 4.598112 10.646335 5.551388 6.015919 2.177803 3.523580 2.748007 4.828299 4.935840 4.173888 6.261321 1.101661 5.294081 6.453945 7.475825 7.830261 8.715169 8.848350 3.785827 9.946472 10.202778 4.438064 11.156252 11.278870 3.827309 2.953581 5.530239 0.000000 2.662618 3.290272 3.995383 4.940496 7.207040 9.039166 3.687795 11.172043 6.615871 7.295576 2.180515 2.853688 3.533440 4.332684 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4.774871 3.108362 3.326950 4.534427 6.073420 5.724833 7.039015 6.876997 3.367153 8.360197 8.115562 3.778029 9.393022 9.295851 4.665676 2.841495 5.440982 2.650230 3.843760 3.881085 4.829663 0.000000 3.197678 3.905380 5.336730 1.027439 3.162323 7.089007 1.544345 8.431932 6.148125 7.240055 3.388035 2.590995 4.311185 2.057072 2.882980 3.886950 3.596728 4.548688 4.925341 4.792877 3.772572 5.959253 5.158540 6.070875 2.582632 5.875929 7.418202 3.877314 7.256785 7.929881 2.363713 5.049369 2.868817 5.340761 4.442896 5.104669 4.384989 5.057935 0.000000 7.821000 7.915363 8.744295 4.925128 2.502276 5.858225 6.784322 5.298073 7.387899 8.412580 7.926961 7.128527 7.817186 5.589785 5.270962 6.429558 4.133030 9.412883 6.257811 4.916382 2.704114 4.708620 2.167441 3.458585 7.465773 1.093606 3.937213 8.328327 2.193982 3.447191 7.454136 8.374892 5.548751 10.055530 9.687324 9.771329 7.734582 8.696617 5.555818 0.000000 4.705019 4.650228 6.152947 1.329077 1.137168 6.111352 3.528497 7.008274 5.987689 7.146136 4.661386 3.686741 5.017221 2.276383 2.646695 4.018708 2.566148 6.042555 4.647104 3.963950 2.073576 4.841564 3.414514 4.572271 4.358918 3.970783 5.847876 5.556648 5.389294 6.181590 3.873442 5.620542 2.538066 6.815983 6.192025 6.413979 4.751412 6.067884 2.092353 3.596700 0.000000 8.227044 9.226776 7.465120 7.746006 6.145907 1.646735 8.755240 1.031870 4.684343 4.995994 8.413658 8.560624 7.340902 7.414115 6.032595 5.989647 4.791381 9.814132 4.668491 3.735602 4.884257 2.307583 3.894965 2.465196 8.577172 4.666820 1.957053 9.078290 4.408002 3.259714 9.410120 7.791877 7.672304 9.901807 10.551434 10.208746 8.660948 7.600350 8.164250 5.742432 6.914360 0.000000 2.521807 6.373612 4.189644 5.367686 6.646133 7.336100 3.283139 9.172561 5.691063 6.256151 4.052426 5.064586 4.555008 5.400911 5.076462 4.776077 5.696830 4.595883 5.292546 5.844239 6.466909 6.824963 7.399257 7.542034 2.168331 8.426998 8.694376 1.100978 9.466831 9.593349 5.113354 5.598641 6.504288 4.408867 4.549200 5.681984 6.764534 3.226878 4.565350 8.569196 6.021615 8.604147 0.000000 2.862594 6.256215 5.085277 5.473662 7.214782 8.848229 2.990501 10.652286 7.070204 7.701950 4.197522 5.009159 5.208485 5.658343 5.799262 5.685731 6.652610 4.333858 6.529188 7.082842 7.326855 8.198854 8.438478 8.809403 2.138980 9.365775 10.038631 1.106298 10.525935 10.835205 4.696794 6.131801 6.708071 4.305466 3.865222 5.406637 6.875370 4.217309 4.523070 9.319864 6.384063 10.132050 1.778576 0.000000 3.296373 6.686454 5.596854 4.889757 6.172196 8.061307 2.618826 9.545798 6.876374 7.613626 4.739061 5.262092 5.570116 5.410065 5.403694 5.564375 5.914389 5.379055 6.192699 6.401515 6.320185 7.331610 7.284790 7.723812 2.146362 8.072900 8.859996 1.099543 9.164622 9.523523 5.013249 6.615113 6.479751 5.505219 5.055783 6.424517 7.214260 4.725576 3.945612 8.014397 5.501952 9.150645 1.810829 1.786336 0.000000 9.859909 10.178871 10.436153 7.356466 4.913559 6.178446 9.037157 4.552996 8.519797 9.357254 10.050735 9.421538 9.695073 7.880506 7.278270 8.212022 5.925199 11.573940 7.652437 6.211827 4.676596 5.408593 3.443166 3.941315 9.567200 2.181610 3.442804 10.251162 1.093719 2.161412 9.848590 10.237713 7.843206 12.102791 11.940806 11.951774 9.874856 10.404452 7.938263 2.523062 6.037880 5.374348 10.320187 11.306844 9.881522 0.000000 10.201662 10.850971 10.201085 8.475934 6.177451 4.915584 9.913893 2.597161 7.777803 8.360537 10.430531 10.119832 9.732041 8.665219 7.672451 8.230977 6.221345 11.950851 7.274452 5.918922 5.407545 4.667774 3.940960 3.457526 10.147026 3.458320 2.173394 10.703956 2.186426 1.093668 10.747289 10.242835 8.731603 12.286504 12.489819 12.347120 10.398599 10.227791 9.008035 4.367738 7.264708 3.606036 10.511190 11.803514 10.458694 2.519646 0.000000 C20H17N2O8(1+) 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 0 396.2225999999997 AuxInfo=1/0/N:28,18,29,26,30,25,23,27,24,17,15,20,16,19,22,21,14,13,12,11,10,9,7,8,6,3,2,1,5,4,41/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.2,23.1,25.1,30.3,31.2/rA:47OOOO3OO1O1ON2N1CCCCC3C3C3CC3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHH2HHHHHH/rB:;;;;;;;;s9;s1;s2s11;s3s11;s4s12;s14;s13s15;s15;s11;s9s16;s17s19;s5s17;s6s20;s21;s22s23;s1s7;s23;s8s24;s25;s26;s27s29;s12;s13;s14;s18;s18;s18;s2;s3;s4;s26;s4s5;s8;s28;s28;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2726073 0.1089232 0.0917418 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= 23005 NPrTT= 119997 LenC2= 19144 LenP2D= 59179. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 9.20D-05 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 320 320 321 321 322 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1481.01138084125 -1479.57448664017 1.436894201077 -1479.46407506669 0.110411573483 -1481.14814408036 -1.684069013672 -1481.52728321138 -0.379139131023 -1481.51528533085 0.011997880538 -1481.48056479909 0.034720531760 -1481.56278035909 -0.082215560004 -1481.56590216672 -0.003121807628 -1481.56667155555 -0.000769388834 -1481.56682322879 -0.000151673234 -1481.56684629477 -0.000023065988 -1481.56685050673 -0.000004211961 -1481.56673879848 0.000111708249 -1481.56675450458 -0.000015706094 -1481.56673226176 0.000022242821 -1481.56675570226 -0.000023440499 -1481.56675708774 -0.000001385486 -1481.56675710273 -0.000000014990 -1481.56675710424 -0.000000001511 -1481.56675710435 -0.000000000106 -1481.56675710436 -0.000000000011 -1481.56675710434 0.000000000020 -1481.56675710 23 1.474926356471e+03 -9.495544109237e+03 3.509910195907e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 357868 IEndB= 357868 NGot= 939524096 MDV= 939294759 LenX= 939294759 LenY= 939182762 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523288 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 144 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 2.43D-14 1.00D-09 XBig12= 2.72D+03 4.42D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.43D-14 1.00D-09 XBig12= 8.40D+02 2.96D+00. 141 vectors produced by pass 2 Test12= 2.43D-14 1.00D-09 XBig12= 4.45D+00 2.03D-01. 141 vectors produced by pass 3 Test12= 2.43D-14 1.00D-09 XBig12= 2.63D-03 3.50D-03. 121 vectors produced by pass 4 Test12= 2.43D-14 1.00D-09 XBig12= 7.38D-07 6.92D-05. 26 vectors produced by pass 5 Test12= 2.43D-14 1.00D-09 XBig12= 1.04D-10 6.02D-07. 2 vectors produced by pass 6 Test12= 2.43D-14 1.00D-09 XBig12= 1.64D-14 6.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 713 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 299.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 417.923 39.425 319.310 -22.929 7.854 160.460 938.656 129.3951020 .535 -89.259 57.389 272.677 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11653.300S 2017-11-24T07:37:26.000+01:00 -18.95256 -18.93416 -18.92373 -18.91218 -18.91099 -18.90278 -18.89997 -18.89926 -14.31264 -14.27941 -10.18645 -10.15313 -10.13265 -10.13204 -10.12542 -10.11780 -10.11458 -10.11178 -10.10897 -10.08218 -10.07936 -10.07445 -10.07145 -10.07045 -10.06023 -10.05304 -10.04894 -10.04829 -10.03012 -10.00799 -1.20934 -1.15418 -1.13009 -1.10958 -1.09239 -1.08640 -1.07769 -1.07174 -1.06626 -0.99229 -0.93589 -0.92084 -0.89259 -0.86519 -0.83768 -0.82668 -0.82146 -0.80750 -0.78813 -0.76953 -0.75196 -0.72556 -0.71613 -0.70629 -0.68482 -0.67894 -0.66695 -0.64018 -0.63268 -0.61771 -0.61562 -0.60650 -0.60466 -0.59383 -0.59130 -0.58020 -0.57697 -0.56891 -0.55737 -0.55525 -0.55112 -0.54899 -0.54502 -0.54198 -0.53552 -0.53434 -0.52511 -0.52402 -0.51340 -0.50883 -0.50394 -0.49502 -0.48936 -0.48568 -0.48052 -0.47039 -0.47032 -0.46476 -0.46239 -0.45921 -0.45564 -0.44601 -0.43248 -0.42951 -0.42384 -0.41884 -0.41620 -0.40518 -0.38943 -0.38456 -0.38143 -0.36972 -0.36478 -0.36265 -0.35503 -0.35354 -0.33814 -0.28918 -0.26458 -0.23862 -0.20409 -0.19750 -0.16698 -0.14464 -0.13470 -0.11753 -0.09629 -0.07433 -0.06964 -0.05308 -0.04473 -0.03561 -0.03439 -0.02942 -0.01775 -0.01666 -0.01009 -0.00864 -0.00150 0.00695 0.01210 0.01369 0.02084 0.02516 0.02855 0.02983 0.03288 0.03986 0.04482 0.05016 0.05413 0.05853 0.06094 0.06976 0.07284 0.07555 0.07983 0.08416 0.08706 0.09099 0.09666 0.10145 0.10486 0.11063 0.11400 0.12387 0.12759 0.13302 0.13624 0.14046 0.14401 0.14560 0.14755 0.15608 0.16018 0.16742 0.17200 0.17662 0.17907 0.18848 0.19535 0.19855 0.19987 0.20931 0.21343 0.21473 0.22407 0.22514 0.23589 0.23621 0.24129 0.24223 0.24568 0.24938 0.25480 0.26331 0.26549 0.27137 0.27579 0.27857 0.28048 0.28542 0.28807 0.30130 0.30425 0.31452 0.31912 0.32605 0.32938 0.33861 0.34630 0.35132 0.35950 0.37403 0.37510 0.37567 0.38446 0.38527 0.39761 0.40230 0.40799 0.41485 0.42883 0.43696 0.44440 0.44586 0.45801 0.46636 0.47846 0.48405 0.49134 0.50079 0.50909 0.52233 0.52749 0.54237 0.55048 0.55649 0.56787 0.56933 0.58284 0.58689 0.59968 0.61520 0.61875 0.63103 0.64898 0.65322 0.66421 0.68600 0.69136 0.69960 0.72408 0.73413 0.73926 0.74319 0.75849 0.76350 0.76948 0.77766 0.78443 0.79273 0.80478 0.81875 0.82721 0.84810 0.85348 0.87087 0.87256 0.87826 0.88303 0.89980 0.91043 0.91996 0.92502 0.93331 0.93745 0.94565 0.95214 0.95551 0.96747 0.99289 1.00349 1.00637 1.01726 1.02294 1.03663 1.05182 1.05625 1.05963 1.06981 1.08415 1.09326 1.09866 1.11023 1.13418 1.14044 1.14902 1.16487 1.17160 1.18543 1.22828 1.25486 1.31573 1.34018 1.35668 1.52288 1.53884 1.58422 1.60244 1.62074 1.63193 1.64235 1.69890 22.10934 22.21431 22.31472 22.35576 22.39570 22.41190 22.44021 22.44395 22.47026 22.48633 22.49821 22.50794 22.52207 22.54042 22.54882 22.57978 22.59473 22.64104 22.66030 22.68801 31.10558 31.35710 41.37772 41.38059 41.38385 41.39225 41.40064 41.41119 41.41858 41.42749 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 O O O O O O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.313059 -0.405181 -0.420179 -0.528516 -0.336255 -0.296231 -0.303236 -0.352228 0.062589 0.112697 0.243867 -0.194717 -0.259042 -0.220583 0.150906 0.049010 0.067984 -0.689225 0.017387 0.018467 -0.030105 -0.042737 0.397771 0.095373 0.342092 -0.393944 0.147522 -0.721138 -0.178825 -0.318998 0.304890 0.281562 0.302455 0.254701 0.235845 0.263254 0.352560 0.372425 0.422623 0.306657 0.430369 0.408337 0.253736 0.277473 0.269287 0.269912 0.292446 1.00000 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 29 30 O O O O O O O O N N C C C C C C C C C C C C C C C C C C C C -0.313059 -0.052621 -0.047754 -0.105893 0.094114 -0.296231 -0.303236 0.056109 0.062589 0.112697 0.243867 0.110173 0.022520 0.081872 0.150906 0.049010 0.067984 0.064576 0.017387 0.018467 -0.030105 -0.042737 0.397771 0.095373 0.342092 -0.087288 0.147522 0.079358 0.091087 -0.026552 1.00000 3.81046610e-01 -4.93570112e-01 5.32476599e-01 4.17922684e+02 3.94246674e+01 3.19309595e+02 -2.29287211e+01 7.85391655e+00 1.60460092e+02 -9.7762 -5.3069 -0.0003 0.0002 0.0005 2.9711 28.6550 36.0131 51.8593 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.6515 35.9997 51.8151 62.8428 67.0917 86.0519 97.6104 110.1165 116.8354 125.8729 132.9975 147.3643 172.3420 189.5819 201.4086 203.9877 216.9513 235.2025 240.7491 259.6355 265.5823 272.1768 284.8626 301.0815 304.2038 321.7755 334.2779 354.1197 373.3600 385.1261 406.4613 431.0668 438.1999 444.0815 450.0748 472.4326 491.8691 502.5903 503.2448 523.3287 529.3947 536.0819 557.5782 563.3851 585.0210 594.0399 607.4277 634.2706 644.0089 672.7000 692.7980 700.8825 721.9226 743.0199 767.3518 786.0591 803.2445 826.9387 843.9776 855.9046 871.8629 890.5442 918.3629 930.5671 933.1828 945.8841 950.2315 958.8837 967.1532 995.1866 1007.4223 1009.1974 1026.2651 1041.8913 1049.0585 1061.5395 1080.0482 1139.8100 1150.7161 1173.9443 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