Gaussian 09 GINC-KIMIK2029 CBGUSER 000142347 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 220.18459999999993 0 1 AuxInfo=1/0/N:9,10,11,12,13,14,15,16,17,18,7,8,3,4,5,6,1,2/E:(1,2,3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/CRV:17.2,18.2/rA:52N2N2CCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s2;s3s5;s4s6;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7469.inp" -scrdir="/scratch/" chk=000142347.chk nprocshared=4 mem=7GB #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 000142347 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1 1 2 3 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 2 5 6 7 9 10 11 8 12 13 14 7 15 16 8 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 1.2442 1.4711 1.462 1.5608 1.5348 1.5481 1.5395 1.5608 1.5396 1.5347 1.5481 1.5506 1.5392 1.5264 1.5505 1.5393 1.5264 1.1009 1.0993 1.1009 1.0993 1.0957 1.0956 1.0957 1.0926 1.096 1.0967 1.0979 1.0945 1.0871 1.0979 1.0943 1.0872 1.0956 1.0956 1.0957 1.0968 1.0959 1.0926 1.0962 1.0962 1.0966 1.0965 1.096 1.0897 1.0963 1.0962 1.0966 1.0965 1.0959 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A96 A97 A98 2 1 7 7 7 9 9 10 8 8 8 12 12 13 1 1 1 7 7 15 2 2 2 8 8 17 3 3 3 5 5 19 4 4 4 6 6 21 3 3 3 23 23 24 3 3 3 26 26 27 3 3 3 29 29 30 4 4 4 32 32 33 4 4 4 35 35 36 4 4 4 38 38 39 5 5 5 41 41 42 5 5 5 44 44 45 6 6 6 47 47 48 6 6 6 50 50 51 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 5 6 9 10 11 10 11 11 12 13 14 13 14 14 7 15 16 15 16 16 8 17 18 17 18 18 5 19 20 19 20 20 6 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 111.2416 111.2591 113.1212 107.1765 112.0013 107.7733 109.5387 106.9249 112.0 113.1253 107.1796 109.5377 106.9184 107.7747 109.6421 106.6459 107.8799 108.6936 114.9022 108.7625 109.6427 106.6455 107.8814 108.6886 114.902 108.7659 121.8196 106.1924 108.3385 105.9975 108.6656 104.4889 121.8219 106.198 108.3346 106.0162 108.6542 104.476 111.6857 110.9551 110.7942 107.8339 107.7248 107.6792 112.5969 111.2807 110.7735 107.9643 106.8022 107.1602 109.8837 110.6349 115.1543 106.0107 105.4402 109.2142 109.8893 110.637 115.1513 106.0126 105.437 109.211 110.7932 110.9586 111.6874 107.6822 107.7192 107.8321 110.7744 111.2869 112.5965 107.1536 106.801 107.9648 112.9547 110.7543 111.0863 106.89 107.1821 107.7167 111.7815 110.3073 114.6846 105.6183 105.8091 108.1377 112.9945 110.7386 111.0995 106.8549 107.1853 107.7082 111.8221 110.2913 114.6992 105.586 105.814 108.1215 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 5 2 2 2 1 1 1 9 9 9 10 10 10 11 11 11 7 7 7 10 10 10 11 11 11 7 7 7 9 9 9 11 11 11 7 7 7 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 8 8 8 13 13 13 14 14 14 8 8 8 12 12 12 14 14 14 8 8 8 12 12 12 13 13 13 1 1 1 15 15 15 16 16 16 1 1 1 7 7 7 16 16 16 1 1 1 7 7 7 15 15 15 2 2 2 17 17 17 18 18 18 2 2 2 8 8 8 18 18 18 2 2 2 8 8 8 17 17 17 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 2 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 7 7 7 7 7 7 7 7 7 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 8 8 8 8 8 8 8 8 8 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 6 7 15 16 8 17 18 5 19 20 5 19 20 5 19 20 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 6 21 22 6 21 22 6 21 22 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 3 19 20 3 19 20 3 19 20 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 4 21 22 4 21 22 4 21 22 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 50 51 52 -179.9701 -177.5076 -59.9975 56.6953 -177.5088 -60.0044 56.6929 152.8862 31.6934 -80.0665 -88.4686 150.3386 38.5788 28.5022 -92.6906 155.5496 176.388 56.0421 -63.5146 58.0891 -62.2567 178.1866 -57.8965 -178.2423 62.201 62.8424 -58.5317 -177.6359 -175.1054 63.5205 -55.5837 -57.4179 -178.792 62.1038 178.019 61.3008 -63.125 51.6639 -65.0543 170.5199 -64.859 178.4227 53.9969 28.5012 -92.7241 155.5299 152.8859 31.6606 -80.0854 -88.4628 150.312 38.566 177.9938 61.2686 -63.1523 51.6351 -65.0901 170.489 -64.8854 178.3894 53.9685 -63.5169 56.0452 176.3922 62.1991 -178.2388 -57.8918 178.1771 -62.2607 58.0863 -177.6304 -58.5299 62.849 62.1128 -178.7867 -57.4077 -55.5708 63.5297 -175.0914 -66.9654 54.3201 166.1326 176.8122 -61.9023 49.9103 54.7094 175.9949 -72.1926 63.4356 -176.7021 -57.0387 -178.4295 -58.5672 61.0962 -52.6684 67.1939 -173.1427 -71.9343 170.8711 48.4999 165.4385 48.2439 -74.1272 43.373 -73.8216 163.8072 -66.9687 54.343 166.1447 176.8118 -61.8765 49.9252 54.7084 176.0202 -72.1782 63.5443 -176.6223 -56.9713 -178.3228 -58.4895 61.1615 -52.5629 67.2704 -173.0786 -72.0188 170.8117 48.4638 165.3522 48.1827 -74.1652 43.2907 -73.8788 163.7732 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 292 312 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 52 52 52 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= 15576 NPrTT= 75946 LenC2= 14213 LenP2D= 44624. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 2.33D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 292 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00228 0.00230 0.00242 0.00246 0.00248 0.00267 0.00300 0.00306 0.00326 0.00357 0.00406 0.00433 0.00658 0.01029 0.01076 0.01384 0.02778 0.02999 0.03905 0.04086 0.04307 0.04363 0.04587 0.04781 0.05092 0.05172 0.05236 0.05277 0.05283 0.05320 0.05342 0.05388 0.05471 0.05477 0.05490 0.05508 0.05511 0.05511 0.05513 0.05524 0.05527 0.05535 0.05553 0.05577 0.05620 0.05629 0.05669 0.05706 0.05882 0.07040 0.07533 0.08033 0.08680 0.09963 0.10109 0.13071 0.13391 0.13844 0.14545 0.14803 0.14938 0.15038 0.15384 0.15653 0.15937 0.15994 0.15994 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16007 0.16040 0.16088 0.16099 0.16220 0.16240 0.16344 0.16667 0.17436 0.17835 0.18079 0.23169 0.25076 0.25537 0.26778 0.26896 0.27342 0.27756 0.27953 0.28183 0.28528 0.28614 0.28689 0.28867 0.29128 0.29408 0.29712 0.29870 0.33206 0.33584 0.33742 0.33761 0.33804 0.33916 0.33925 0.34012 0.34043 0.34060 0.34071 0.34072 0.34076 0.34084 0.34102 0.34104 0.34106 0.34119 0.34140 0.34146 0.34154 0.34164 0.34166 0.34172 0.34173 0.34208 0.34287 0.34353 0.34521 0.34716 0.34779 0.35010 0.35156 0.35395 0.36027 0.40229 0.45664 0.84184 RFO step: Lambda=-1.24200971D-07. 1 2 3 0.00128744 0.00000231 0.00000000 0.00000045 0.00000001 0.00000001 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 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 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0.00021 0.00017 0.00177 0.00163 0.00153 0.00144 0.00130 0.00120 0.00148 0.00133 0.00124 0.00007 0.00008 0.00005 0.00002 0.00003 -0.00001 0.00022 0.00023 0.00020 -0.00006 0.00005 0.00000 0.00022 0.00033 0.00028 0.00013 0.00024 0.00019 -0.00017 -0.00001 -0.00012 -0.00014 0.00002 -0.00009 0.00004 0.00020 0.00010 0.00026 0.00020 0.00018 0.00020 0.00014 0.00013 0.00022 0.00017 0.00015 -0.00045 -0.00033 -0.00046 -0.00063 -0.00050 -0.00064 -0.00048 -0.00035 -0.00049 2.42305 2.89371 2.89534 2.96041 2.94316 2.93822 2.92906 2.96056 2.92906 2.94316 2.93828 2.94873 2.94887 2.91817 2.94823 2.94856 2.91838 2.09633 2.09775 2.09634 2.09777 2.09083 2.09212 2.09072 2.08384 2.09234 2.09208 2.09217 2.08821 2.08620 2.09220 2.08814 2.08621 2.09071 2.09213 2.09084 2.09208 2.09235 2.08385 2.08725 2.08770 2.08822 2.08390 2.08764 2.08488 2.08721 2.08769 2.08833 2.08387 2.08765 2.08489 1.99294 1.99167 1.85478 1.95640 1.96307 1.87893 1.89102 1.91566 1.96334 1.85485 1.95622 1.89093 1.91573 1.87877 1.86347 1.80164 1.98287 1.86940 2.02339 1.90704 1.86324 1.80322 1.98126 1.87007 2.02340 1.90693 2.14278 1.87238 1.87118 1.83314 1.87064 1.85622 2.14291 1.87241 1.87086 1.83324 1.87082 1.85607 1.93275 1.94002 1.93694 1.88301 1.88492 1.88405 1.96215 1.93582 1.92190 1.88430 1.87723 1.87949 1.92157 1.93750 1.94910 1.89309 1.87922 1.88132 1.92155 1.93746 1.94912 1.89335 1.87920 1.88112 1.93691 1.93997 1.93278 1.88407 1.88494 1.88303 1.92193 1.93576 1.96225 1.87951 1.87725 1.88419 1.92428 1.91622 1.93690 1.89829 1.89521 1.89216 1.92624 1.91666 1.95064 1.90217 1.87178 1.89511 1.92377 1.91655 1.93699 1.89860 1.89530 1.89186 1.92566 1.91698 1.95055 1.90233 1.87240 1.89471 3.00406 2.72108 -1.59453 0.46853 2.73951 -1.57478 0.48833 2.87104 0.74955 -1.23828 -1.36398 2.79772 0.80989 0.80458 -1.31691 2.97844 3.07125 0.97835 -1.11866 0.97215 -1.12075 3.06543 -1.09853 3.09175 0.99474 1.14804 -0.96358 -3.04227 -3.10147 1.07010 -1.00860 -1.04668 3.12490 1.04620 3.00140 0.90488 -1.19515 0.95637 -1.14015 3.04301 -1.09089 3.09578 0.99575 0.80456 -1.31721 2.97846 2.87111 0.74935 -1.23818 -1.36415 2.79727 0.80975 3.00204 0.90524 -1.19453 0.95682 -1.13998 3.04343 -1.09023 3.09615 0.99638 -1.11905 0.97793 3.07084 0.99466 3.09164 -1.09864 3.06529 -1.12092 0.97199 -3.04264 -0.96393 1.14757 1.04557 3.12428 -1.04741 -1.00907 1.06964 -3.10205 -1.33906 0.80058 2.77002 3.02347 -1.12009 0.84936 0.88989 3.02952 -1.28422 1.10328 -3.08877 -0.99729 3.06652 -1.12553 0.96595 -1.01200 1.07914 -3.11257 -1.10278 3.08295 0.97862 3.01200 0.91454 -1.18979 0.89847 -1.19899 2.97987 -1.33863 0.80123 2.77063 3.02191 -1.12141 0.84799 0.88795 3.02782 -1.28597 1.10298 -3.08879 -0.99742 3.06690 -1.12488 0.96650 -1.01124 1.08017 -3.11163 -1.10095 3.08474 0.98077 3.01558 0.91808 -1.18588 0.90124 -1.19625 2.98297 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000013 0.005238 0.001288 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.778253e-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 1 1 2 3 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 2 5 6 7 9 10 11 8 12 13 14 7 15 16 8 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 1.2823 1.5313 1.5324 1.5666 1.5574 1.5548 1.55 1.5666 1.55 1.5575 1.5548 1.5604 1.5605 1.5442 1.5601 1.5603 1.5443 1.1093 1.1101 1.1093 1.1101 1.1064 1.1071 1.1064 1.1027 1.1072 1.1071 1.1071 1.105 1.104 1.1071 1.105 1.104 1.1063 1.1071 1.1064 1.1071 1.1072 1.1027 1.1045 1.1047 1.105 1.1027 1.1047 1.1033 1.1045 1.1047 1.1051 1.1027 1.1047 1.1033 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A96 A97 A98 2 1 7 7 7 9 9 10 8 8 8 12 12 13 1 1 1 7 7 15 2 2 2 8 8 17 3 3 3 5 5 19 4 4 4 6 6 21 3 3 3 23 23 24 3 3 3 26 26 27 3 3 3 29 29 30 4 4 4 32 32 33 4 4 4 35 35 36 4 4 4 38 38 39 5 5 5 41 41 42 5 5 5 44 44 45 6 6 6 47 47 48 6 6 6 50 50 51 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 5 6 9 10 11 10 11 11 12 13 14 13 14 14 7 15 16 15 16 16 8 17 18 17 18 18 5 19 20 19 20 20 6 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 114.1967 114.1155 106.2745 112.0836 112.4818 107.6635 108.3484 109.7507 112.4908 106.2758 112.078 108.3451 109.7579 107.6536 106.7807 103.2061 113.6228 107.1054 115.9186 109.2755 106.7572 103.3155 113.5128 107.1529 115.923 109.2685 122.7617 107.2848 107.214 105.0404 107.1705 106.358 122.7709 107.2776 107.1989 105.0396 107.1906 106.3494 110.7437 111.1584 110.9781 107.8825 107.9954 107.9484 112.4104 110.9111 110.1183 107.9717 107.5601 107.6901 110.0868 111.0198 111.6767 108.4662 107.6743 107.7891 110.0869 111.0158 111.6768 108.4838 107.6746 107.7754 110.976 111.1555 110.7462 107.9488 107.9965 107.8839 110.1188 110.9069 112.42 107.6913 107.5596 107.9648 110.2524 109.7864 110.9697 108.7665 108.5901 108.4202 110.3794 109.8134 111.7595 108.9865 107.2373 108.5833 110.2176 109.8096 110.9766 108.7881 108.5949 108.399 110.3381 109.8331 111.7543 108.9995 107.2799 108.5554 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 5 2 2 2 1 1 1 9 9 9 10 10 10 11 11 11 7 7 7 10 10 10 11 11 11 7 7 7 9 9 9 11 11 11 7 7 7 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 8 8 8 13 13 13 14 14 14 8 8 8 12 12 12 14 14 14 8 8 8 12 12 12 13 13 13 1 1 1 15 15 15 16 16 16 1 1 1 7 7 7 16 16 16 1 1 1 7 7 7 15 15 15 2 2 2 17 17 17 18 18 18 2 2 2 8 8 8 18 18 18 2 2 2 8 8 8 17 17 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 2 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 7 7 7 7 7 7 7 7 7 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 8 8 8 8 8 8 8 8 8 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 6 7 15 16 8 17 18 5 19 20 5 19 20 5 19 20 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 6 21 22 6 21 22 6 21 22 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 3 19 20 3 19 20 3 19 20 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 4 21 22 4 21 22 4 21 22 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 50 51 172.209 155.7784 -91.4959 26.7152 157.0307 -90.1532 28.0622 164.5603 42.9979 -70.9057 -78.0807 160.3568 46.4532 46.1539 -75.4085 170.6879 175.9532 56.0408 -64.1112 55.6886 -64.2239 175.6242 -62.9483 177.1393 56.9874 65.7463 -55.2412 -174.345 -177.7288 61.2838 -57.82 -59.9956 179.017 59.9132 171.9596 51.8391 -68.4879 54.7797 -65.3408 174.3322 -62.5263 177.3533 57.0263 46.0744 -75.4869 170.63 164.4827 42.9213 -70.9617 -78.1724 160.2662 46.3831 172.0149 51.8749 -68.432 54.8302 -65.3099 174.3832 -62.4661 177.3939 57.087 -64.1303 56.0188 175.9325 56.9779 177.1269 -62.9593 175.6161 -64.2349 55.6789 -174.3468 -55.2439 65.7384 59.8982 179.0011 -60.0166 -57.8294 61.2735 -177.7442 -76.8239 45.7764 158.6226 173.1493 -64.2504 48.5958 50.9023 173.5026 -73.6512 63.2094 -176.978 -57.1429 175.6976 -64.4899 55.3453 -57.9959 61.8167 -178.3482 -63.181 176.6369 56.0708 172.5621 52.3801 -68.186 51.4712 -68.7108 170.723 -76.6882 45.9078 158.7525 173.1508 -64.2531 48.5915 50.8734 173.4695 -73.6858 63.1815 -176.9864 -57.1582 175.7088 -64.4591 55.3691 -57.9524 61.8797 -178.2921 -63.0538 176.7615 56.2206 172.8159 52.6312 -67.9097 51.6649 -68.5198 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 220.18459999999993 AuxInfo=1/0/N:9,10,11,12,13,14,15,16,17,18,7,8,3,4,5,6,1,2/E:(1,2,3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/CRV:17.2,18.2/rA:52N2N2CCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s2;s3s5;s4s6;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7567348 0.2041615 0.1997320 -9.90162 -9.87905 -9.87900 -9.87592 -9.87579 -9.87303 -9.87293 -9.87080 -9.87079 -9.86538 -9.86536 -9.86065 -9.86061 -0.96835 -0.77623 -0.74390 -0.72715 -0.70310 -0.62535 -0.62155 -0.61583 -0.60946 -0.60902 -0.60593 -0.60545 -0.60419 -0.59735 -0.51613 -0.47982 -0.46606 -0.44264 -0.42980 -0.41420 -0.41408 -0.40226 -0.39573 -0.38694 -0.38509 -0.38310 -0.37872 -0.35769 -0.35684 -0.35243 -0.34585 -0.34413 -0.34026 -0.33451 -0.33265 -0.32709 -0.32541 -0.31645 -0.30760 -0.30600 -0.30489 -0.30441 -0.30116 -0.29659 -0.29199 -0.28601 -0.27503 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-0.02316 0.05102 -0.06331 -0.05491 -0.02618 -0.11292 0.06975 -0.01105 0.01069 0.02293 0.02761 -0.04197 0.04787 0.00102 0.01496 -0.02655 -0.02626 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 -0.0018 0.0021 0.2490 0.2491 -116.2437 -116.3334 -116.8485 -2.3552 0.0043 0.0013 0.2315 0.1418 -0.3733 -2.3552 0.0043 0.0013 -0.0153 0.0647 14.8933 -0.0162 -0.0116 9.1006 0.0126 0.0305 7.3644 -7.0486 -6407.1869 -1222.9268 -1066.9302 -24.6507 0.0628 -22.4214 -0.0047 -0.1053 0.0909 -1258.6311 -1243.8465 -387.4581 -0.0495 0.1153 14.5701 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.18459999999993 AuxInfo=1/0/N:9,10,11,12,13,14,15,16,17,18,7,8,3,4,5,6,1,2/E:(1,2,3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/CRV:17.2,18.2/rA:52N2N2CCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s2;s3s5;s4s6;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5822438 0.2313899 0.2057567 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= 240 240 240 240 240 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 15576 NPrTT= 75946 LenC2= 14277 LenP2D= 44683. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 2.29D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 239 240 240 241 241 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -737.892303462708 -738.119131565935 -0.226828103227 -738.476319795016 -0.357188229081 -738.480557187819 -0.004237392803 -738.484319631062 -0.003762443243 -738.484558016303 -0.000238385241 -738.484589429191 -0.000031412888 -738.485060041973 -0.000470612782 -738.485060998630 -0.000000956657 -738.485061016471 -0.000000017841 -738.485061148365 -0.000000131894 -738.485061164398 -0.000000016033 -738.485061166121 -0.000000001723 -738.485061166182 -0.000000000060 -738.485061166169 0.000000000013 -738.485061166 15 7.355581093264e+02 -4.753774294222e+03 1.759756435085e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604268. IVT= 206142 IEndB= 206142 NGot= 939524096 MDV= 462638829 LenX= 462638829 LenY= 462576884 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.92902041e-04 8.34090338e-04 9.79827581e-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 50 51 52 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.037780129 0.019558536 0.001621887 -0.033809417 -0.023728727 0.001701536 -0.010166270 -0.019356214 -0.020742068 0.010219138 0.019291524 -0.020868114 0.013765059 -0.014813639 -0.000427641 -0.016497317 0.017642610 -0.000516885 0.003196412 0.014224816 0.009347546 -0.003619586 -0.013840027 0.009430554 -0.003943987 -0.001193606 0.008817841 0.005356581 0.001514949 -0.003735147 0.007369020 0.017927109 0.000596431 -0.007343175 -0.017858288 0.000582337 0.003929694 0.001198270 0.008782666 -0.005360361 -0.001596263 -0.003818206 0.005448112 -0.008836051 0.009183063 0.001786326 -0.020675675 -0.006530821 -0.005749086 0.009547476 0.009444545 -0.002182898 0.021239213 -0.006901646 -0.002620639 0.003521424 0.006638613 0.001909890 -0.005933164 -0.000403002 0.002681532 -0.003494009 0.006619579 -0.001974980 0.005919288 -0.000442148 0.001663689 0.001505426 -0.005982259 0.005379672 -0.003466779 0.003980665 -0.002176776 0.005654947 0.004636484 -0.005502715 -0.004174084 -0.001214734 0.004865156 -0.004104622 0.003769640 0.003462415 0.003740622 -0.005444605 0.006362065 0.002792146 -0.005324345 -0.005689506 0.001942515 0.003429808 -0.006549257 -0.006812401 0.000243113 -0.006364594 -0.002790920 -0.005290517 0.005706025 -0.001979948 0.003469318 0.006491058 0.006768775 0.000245910 0.002186418 -0.005665866 0.004685118 -0.005403864 0.003502392 0.003989642 -0.001650228 -0.001513698 -0.005970089 -0.003406282 -0.003724473 -0.005363053 -0.004899551 0.004146214 0.003794918 0.005495713 0.004161015 -0.001227628 -0.005040687 0.001815230 -0.004391769 0.005526151 -0.003710835 0.000091024 0.002164551 0.004205360 0.004911106 -0.005244427 0.001058713 0.004148605 0.006114710 -0.003104123 -0.001518404 0.002295535 0.006232661 -0.005694325 0.004968632 -0.001932571 -0.004452798 -0.005577017 0.003698842 0.000124089 -0.002149926 -0.004235912 0.004883711 0.005249432 -0.001121795 0.004208598 -0.006178640 0.003120528 -0.001574531 -0.002271926 -0.006266909 -0.005543609 0.037780129 0.008482191 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -738.515327781236 -738.515338019754 -0.000010238517 -738.515337979955 0.000000039799 -738.515338038793 -0.000000058838 -738.515338049974 -0.000000011181 -738.515338050688 -0.000000000713 -738.515338050689 -0.000000000001 -738.515338050723 -0.000000000034 -738.515338051 8 7.343915873705e+02 -4.718097894517e+03 1.742689879102e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604268. IVT= 206142 IEndB= 206142 NGot= 939524096 MDV= 462638829 LenX= 462638829 LenY= 462576884 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= 30876 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.026642 -14.026475 -9.932511 -9.932385 -9.905836 -9.905730 -9.884789 -9.884644 -9.883240 -9.883034 -9.875482 -9.875479 -9.873439 -9.873347 -9.872225 -9.872166 -9.868644 -9.868513 -0.930555 -0.761307 -0.739457 -0.720647 -0.701375 -0.619178 -0.618334 -0.606914 -0.606643 -0.605396 -0.604109 -0.602000 -0.601203 -0.589174 -0.508813 -0.475212 -0.462911 -0.437950 -0.423799 -0.404981 -0.403859 -0.394739 -0.394650 -0.385943 -0.383045 -0.376513 -0.371448 -0.357127 -0.355830 -0.348639 -0.345117 -0.340852 -0.337058 -0.335164 -0.329134 -0.328179 -0.326502 -0.311938 -0.309367 -0.307957 -0.306621 -0.303146 -0.300769 -0.296942 -0.291636 -0.282110 -0.280301 -0.269334 -0.267796 -0.263009 -0.261593 -0.255935 -0.247170 -0.161334 -0.073199 0.061989 0.073828 0.092406 0.092511 0.096553 0.105158 0.108350 0.110036 0.114073 0.116514 0.123955 0.125738 0.128151 0.137285 0.140104 0.140338 0.144825 0.146219 0.154993 0.156488 0.159262 0.160074 0.164757 0.165798 0.166121 0.169534 0.170623 0.174812 0.176371 0.183646 0.188305 0.192109 0.198193 0.203555 0.205007 0.207950 0.215943 0.216782 0.219656 0.221101 0.227588 0.230919 0.236027 0.243634 0.244314 0.249957 0.257441 0.260120 0.262660 0.271240 0.272147 0.279495 0.281018 0.288491 0.290998 0.300904 0.303270 0.308236 0.326244 0.333357 0.343160 0.348783 0.350241 0.354876 0.355768 0.363262 0.372810 0.378210 0.385582 0.391551 0.396296 0.405533 0.408017 0.413940 0.417767 0.426860 0.433126 0.435429 0.436462 0.439141 0.458808 0.463938 0.482006 0.485191 0.489302 0.509270 0.515067 0.516022 0.530766 0.539587 0.543476 0.567071 0.572742 0.575779 0.591788 0.619261 0.665523 0.686181 0.700579 0.732250 0.736132 0.765479 0.769411 0.800925 0.834812 0.865828 0.892490 0.904576 0.908453 0.945449 0.957904 0.971447 0.973223 0.984691 0.991850 1.002048 1.015111 1.037680 1.038462 1.049918 1.052999 1.060936 1.062496 1.085816 1.088621 1.102620 1.112234 1.120137 1.131836 1.138479 1.139784 1.140120 1.166140 1.174637 1.175133 1.179003 1.191001 1.200094 1.214235 1.231946 1.236837 1.238360 1.262725 1.284059 1.300042 1.301200 1.313330 1.323307 1.340236 1.352227 1.352596 1.414690 1.455385 1.467795 1.492892 1.494075 1.570844 22.492257 22.501166 22.574789 22.589689 22.640699 22.646828 22.649896 22.654152 22.658591 22.667572 22.672394 22.682430 22.701185 22.708602 22.710064 22.718867 31.420745 31.597338 22.046968 22.044923 15.959445 15.959481 15.961390 15.961395 15.955872 15.955873 15.956789 15.956781 15.955588 15.955862 15.956472 15.956472 15.956460 15.956462 15.956028 15.956031 2.104459 1.403249 1.344930 1.380660 1.441001 1.320487 1.305490 1.395936 1.362505 1.320812 1.361081 1.364755 1.361487 1.628205 1.497155 1.371317 1.350527 1.343008 1.106757 1.014759 1.053891 0.992561 0.952840 1.035316 0.990581 1.085383 1.066545 1.007040 1.069781 1.140912 1.022950 1.001736 1.040840 1.054121 1.037637 1.047974 1.193442 1.123088 1.093063 1.078750 1.084055 1.198296 1.194280 1.256589 1.294976 1.402157 1.458045 1.298227 1.300163 1.318107 1.338385 1.375220 1.501096 1.900875 2.116796 1.069011 0.959175 1.088965 1.336323 1.060465 1.208389 1.112644 1.191152 1.375707 1.203724 1.202371 1.092013 1.098543 1.162556 1.151827 1.088647 1.203896 1.008732 1.052713 1.197370 1.083731 1.178122 0.999412 0.931826 0.877152 1.018858 1.253220 1.109089 1.143573 1.222570 0.922707 1.083759 1.004937 1.165980 1.224037 1.210375 1.365819 1.306437 1.345726 1.268374 1.420744 1.308695 1.388321 1.502045 1.403028 1.559992 1.453444 1.574123 1.513685 1.498573 1.557668 1.534238 1.444388 1.205741 1.329583 1.163797 1.563902 1.771259 1.319028 1.532400 1.374365 1.635094 1.604959 1.816044 1.473295 1.918081 2.111789 2.023254 2.086611 1.160131 1.288919 2.223339 1.805856 2.452246 2.351447 2.627133 2.650273 2.046367 1.702038 1.712520 1.912684 2.412800 1.895895 1.781859 1.946258 2.026051 2.027948 2.033675 2.242288 2.107347 2.129860 2.113373 2.001816 2.088448 2.211803 1.873102 1.866045 2.278316 2.049319 2.144945 2.202965 2.464772 2.126621 2.336682 2.679262 2.927621 2.830719 2.641579 3.070441 3.006427 3.097250 3.179010 2.960448 3.042734 2.929555 3.103513 3.141435 2.687240 2.896116 2.614984 2.721358 2.810813 2.671089 2.673634 2.660179 2.628125 2.830450 2.668277 2.699741 2.703803 2.622553 2.664017 2.678929 2.666157 2.672327 2.663696 2.754508 2.754782 2.674593 2.751406 2.721189 2.703872 2.865125 2.747042 2.695552 2.675956 2.995366 2.876405 2.792237 2.846287 2.848474 3.195869 2.904861 3.486651 3.407516 3.221067 3.928299 57.416721 57.414992 57.408521 57.408003 57.387949 57.389679 57.400545 57.398447 57.397835 57.399918 57.397238 57.402812 57.385701 57.390450 57.381166 57.379918 80.096181 80.042374 7.343915873705D+02 PT7625.600S 2017-07-17T22:36:09.000+02:00 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.15991 0.82999 0.89682 0.92451 0.93874 1.14720 0.77765 -0.10115 0.23494 0.23934 1.15990 0.82999 0.89648 0.91973 0.93977 1.15038 0.77823 -0.10401 0.23288 0.23975 1.17438 0.81403 0.72866 0.45818 0.85926 0.85426 0.85183 -0.03793 -0.03361 -0.01236 1.17438 0.81403 0.72866 0.45817 0.85926 0.85427 0.85182 -0.03806 -0.03342 -0.01260 1.17438 0.81386 0.74257 0.46378 0.86189 0.82040 0.88705 -0.01266 -0.01397 -0.01616 1.17437 0.81385 0.74289 0.46120 0.86351 0.82242 0.88757 -0.01246 -0.01412 -0.01518 1.17430 0.81404 0.72282 0.66902 0.86672 0.90823 0.88971 0.12036 0.16668 0.14546 1.17430 0.81404 0.72285 0.66885 0.86681 0.90805 0.88977 0.12065 0.16668 0.14537 1.17424 0.81423 0.72697 0.70138 0.89592 0.90278 0.91946 0.18901 0.19601 0.22980 1.17426 0.81420 0.72628 0.69960 0.91295 0.89857 0.90079 0.23177 0.19615 0.20839 1.17422 0.81418 0.72497 0.71193 0.90777 0.90895 0.90600 0.13559 0.22875 0.22107 1.17422 0.81418 0.72497 0.71199 0.90774 0.90880 0.90613 0.13554 0.22854 0.22136 1.17424 0.81423 0.72697 0.70137 0.89596 0.90285 0.91944 0.18903 0.19609 0.22972 1.17426 0.81420 0.72628 0.69960 0.91295 0.89869 0.90063 0.23179 0.19643 0.20813 1.17423 0.81419 0.72689 0.70338 0.93759 0.90534 0.87881 0.24201 0.22751 0.16292 1.17419 0.81420 0.72539 0.70617 0.93636 0.90556 0.89252 0.22955 0.23777 0.16479 1.17423 0.81418 0.72695 0.70339 0.93768 0.90512 0.87878 0.24195 0.22763 0.16316 1.17419 0.81420 0.72545 0.70620 0.93651 0.90579 0.89201 0.22971 0.23846 0.16445 0.51658 0.28346 0.51778 0.28776 0.51658 0.28347 0.51783 0.28785 0.51452 0.27174 0.51562 0.27040 0.51540 0.26708 0.51997 0.23632 0.51709 0.27436 0.51640 0.27182 0.51605 0.28411 0.51491 0.25425 0.52210 0.27142 0.51604 0.28408 0.51496 0.25416 0.52206 0.27153 0.51543 0.26702 0.51564 0.27033 0.51451 0.27174 0.51634 0.27192 0.51713 0.27424 0.51997 0.23635 0.51109 0.24091 0.51418 0.27200 0.51400 0.26328 0.51298 0.24249 0.51482 0.26715 0.51819 0.26205 0.51103 0.24077 0.51423 0.27199 0.51398 0.26318 0.51294 0.24224 0.51491 0.26702 0.51813 0.26209 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 50 51 52 N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.047944 -0.043118 0.343305 0.343497 0.278866 0.275951 -0.477328 -0.477351 -0.749800 -0.762965 -0.733432 -0.733460 -0.749897 -0.762964 -0.772851 -0.786507 -0.773075 -0.786982 0.199957 0.194469 0.199951 0.194323 0.213743 0.213985 0.217519 0.243712 0.208549 0.211782 0.199834 0.230838 0.206483 0.199881 0.230887 0.206405 0.217554 0.214032 0.213754 0.211743 0.208628 0.243679 0.247998 0.213817 0.222726 0.244531 0.218027 0.219755 0.248207 0.213780 0.222831 0.244827 0.218070 0.219781 0.00000 -9.90573 -9.88479 -9.88464 -9.88324 -9.88303 -9.87548 -9.87548 -9.87344 -9.87335 -9.87222 -9.87217 -9.86864 -9.86851 -0.93056 -0.76131 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-0.04508 -0.02974 0.02088 1.17442 0.81403 0.72649 0.48146 0.85295 0.84810 0.84611 -0.04491 -0.02966 0.02079 1.17449 0.81383 0.73953 0.50707 0.82261 0.82928 0.86828 0.01018 0.01986 0.00081 1.17449 0.81383 0.73948 0.50724 0.82253 0.82904 0.86836 0.00948 0.01969 0.00007 1.17434 0.81407 0.72316 0.65983 0.86711 0.91090 0.86743 0.14622 0.17545 0.08262 1.17434 0.81407 0.72314 0.66009 0.86739 0.91077 0.86744 0.14661 0.17492 0.08294 1.17429 0.81423 0.72557 0.70692 0.88694 0.89167 0.91385 0.18568 0.19254 0.23686 1.17428 0.81425 0.72444 0.70829 0.91177 0.88290 0.90396 0.23445 0.16633 0.21146 1.17426 0.81422 0.72252 0.72473 0.88740 0.91337 0.90280 0.15151 0.23753 0.20434 1.17426 0.81422 0.72258 0.72445 0.88741 0.91338 0.90271 0.15138 0.23763 0.20422 1.17429 0.81423 0.72558 0.70689 0.88695 0.89161 0.91387 0.18585 0.19244 0.23692 1.17428 0.81425 0.72445 0.70824 0.91166 0.88301 0.90390 0.23433 0.16652 0.21144 1.17428 0.81421 0.72684 0.70260 0.92576 0.92528 0.84751 0.23869 0.23294 0.13170 1.17423 0.81424 0.72419 0.70779 0.92588 0.86855 0.91973 0.20250 0.17969 0.22156 1.17428 0.81421 0.72683 0.70277 0.92612 0.92500 0.84758 0.23872 0.23292 0.13177 1.17423 0.81424 0.72415 0.70812 0.92612 0.86855 0.91953 0.20306 0.17974 0.22100 0.51202 0.28567 0.51330 0.30429 0.51204 0.28589 0.51331 0.30436 0.51138 0.27866 0.51161 0.27859 0.51157 0.27441 0.51539 0.24903 0.51165 0.28375 0.51110 0.28263 0.51126 0.28912 0.51049 0.26228 0.51513 0.26728 0.51126 0.28930 0.51045 0.26230 0.51516 0.26757 0.51157 0.27438 0.51161 0.27859 0.51139 0.27870 0.51111 0.28265 0.51165 0.28374 0.51540 0.24920 0.50999 0.26383 0.50995 0.27594 0.50957 0.26460 0.50873 0.25926 0.51052 0.28271 0.51211 0.27144 0.50993 0.26351 0.50996 0.27595 0.50957 0.26497 0.50867 0.25868 0.51048 0.28276 0.51219 0.27158 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 50 51 52 N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.082038 -0.082930 0.310302 0.310215 0.214063 0.215777 -0.421135 -0.421710 -0.728554 -0.732110 -0.732684 -0.732230 -0.728633 -0.732068 -0.719822 -0.738354 -0.720190 -0.738730 0.202312 0.182406 0.202069 0.182323 0.209953 0.209799 0.214024 0.235581 0.204606 0.206264 0.199616 0.227226 0.217591 0.199434 0.227257 0.217269 0.214053 0.209795 0.209908 0.206247 0.204613 0.235401 0.226181 0.214110 0.225837 0.232007 0.206769 0.216446 0.226562 0.214090 0.225454 0.232646 0.206759 0.216222 0.00000 4.04567490e-03 8.75404340e-05 2.09808211e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0103 0.0002 0.5333 0.5334 -113.8951 -118.0678 -115.7333 -3.0025 -0.0032 -0.0259 2.0037 -2.1690 0.1654 -3.0025 -0.0032 -0.0259 0.0886 0.1536 7.3043 -0.0240 0.0340 13.4353 -0.0001 -0.0433 8.5186 -6.1340 -5539.0060 -1098.8403 -1798.4895 145.9849 -2.5093 206.7111 0.1027 -2.6599 -0.0646 -1110.8052 -1209.6247 -487.5059 0.0870 -0.9091 76.6497 0 -738.5153381 2.614E-9 1.843E-5 1.4896649,-1.6126347,0.1229698,-2.232289,-0.0023639,-0.019269 C01 [X(C16H34N2)] 0.0040457 0.0000875 0.2098082 @ -0.000083811 -0.000003325 -0.000092024 0.000021452 0.000061866 0.000015790 -0.000005658 -0.000014174 0.000004734 0.000002872 0.000016311 0.000003736 0.000023655 0.000006967 0.000083831 0.000071152 -0.000037117 0.000016854 -0.000033292 -0.000004263 -0.000009639 0.000001795 -0.000007355 -0.000009053 0.000014010 0.000001329 -0.000014996 -0.000007267 0.000026399 0.000001864 0.000000129 -0.000008179 0.000013573 -0.000001723 0.000006576 0.000006923 -0.000011420 0.000001153 -0.000016880 0.000008277 -0.000028436 0.000003846 -0.000004857 -0.000024045 -0.000041803 -0.000030698 -0.000011992 -0.000025970 0.000007196 -0.000007101 -0.000036030 0.000001910 -0.000001755 -0.000016354 0.000000221 0.000005812 0.000013770 0.000004218 -0.000003595 -0.000005601 -0.000000182 -0.000002919 0.000014953 0.000001298 0.000004695 -0.000000884 -0.000007661 -0.000009792 0.000001031 0.000002010 -0.000011869 0.000008042 0.000003319 -0.000000431 0.000005261 0.000000740 -0.000027617 -0.000008683 0.000011103 -0.000022813 0.000007121 0.000002610 -0.000005251 -0.000009196 -0.000005852 0.000001954 -0.000016560 0.000009599 0.000001702 0.000005787 0.000003075 -0.000002677 -0.000000835 0.000005453 -0.000003676 -0.000016749 -0.000010440 -0.000004612 0.000003263 -0.000004694 0.000002912 -0.000005284 -0.000003039 0.000001403 0.000003942 -0.000001262 0.000012632 0.000007388 0.000007933 0.000009868 0.000000647 -0.000002627 0.000005782 -0.000009888 -0.000010923 0.000021817 0.000005240 0.000004153 0.000026829 -0.000004453 -0.000005158 -0.000003498 0.000006635 0.000006907 -0.000006583 0.000012819 0.000006510 0.000001047 0.000013563 -0.000008811 0.000009123 0.000021540 -0.000002797 -0.000009027 -0.000000652 0.000004021 -0.000007529 0.000002508 0.000002496 0.000008099 0.000013435 -0.000004223 0.000012178 0.000008135 -0.000001802 0.000002541 0.000008818 0.000011326 0.000003119 0.000015291 0.000001567 0.000009954 0.000003148 0.000007190 0.000007564 0.000008046 220.18459999999993 AuxInfo=1/0/N:9,10,11,12,13,14,15,16,17,18,7,8,3,4,5,6,1,2/E:(1,2,3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/CRV:17.2,18.2/rA:52N2N2CCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s2;s3s5;s4s6;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000142347 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C16H34N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 220.18459999999993 0 1 AuxInfo=1/0/N:9,10,11,12,13,14,15,16,17,18,7,8,3,4,5,6,1,2/E:(1,2,3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/CRV:17.2,18.2/rA:52N2N2CCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s2;s3s5;s4s6;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8554.inp" -scrdir="/scratch/" chk=000142347-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 000142347 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000307 0.000080 0.058977 0.024016 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.344368e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1502.5010694706 248 568 248 72 72 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 52 52 52 1.00e+00 60 F C16H34N2 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 0 0 0 220.18459999999993 AuxInfo=1/0/N:9,10,11,12,13,14,15,16,17,18,7,8,3,4,5,6,1,2/E:(1,2,3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/CRV:17.2,18.2/rA:52N2N2CCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s2;s3s5;s4s6;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5822438 0.2313899 0.2057567 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= 15576 NPrTT= 75946 LenC2= 14277 LenP2D= 44683. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 2.29D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 240 240 240 240 240 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -737.948424125287 -738.164652199895 -0.216228074608 -738.502543968142 -0.337891768248 -738.509336808967 -0.006792840825 -738.515055738114 -0.005718929147 -738.515112168519 -0.000056430405 -738.515116761110 -0.000004592591 -738.515229729821 -0.000112968711 -738.515229334909 0.000000394912 -738.515230012117 -0.000000677208 -738.515230362178 -0.000000350061 -738.515230394355 -0.000000032177 -738.515230395271 -0.000000000916 -738.515230395323 -0.000000000052 -738.515230395315 0.000000000008 -738.515230395 15 7.343922291231e+02 -4.718098865187e+03 1.742690336198e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604692. IVT= 206566 IEndB= 206566 NGot= 939524096 MDV= 462638405 LenX= 462638405 LenY= 462576460 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= 30876 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 939523324 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484412986. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 1.27D-14 1.00D-09 XBig12= 2.25D+02 6.28D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.27D-14 1.00D-09 XBig12= 7.84D+01 2.20D+00. 156 vectors produced by pass 2 Test12= 1.27D-14 1.00D-09 XBig12= 1.17D-01 4.40D-02. 156 vectors produced by pass 3 Test12= 1.27D-14 1.00D-09 XBig12= 2.32D-05 5.73D-04. 56 vectors produced by pass 4 Test12= 1.27D-14 1.00D-09 XBig12= 1.10D-09 2.44D-06. 3 vectors produced by pass 5 Test12= 1.27D-14 1.00D-09 XBig12= 3.24D-14 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 683 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.841 0.050 181.390 2.834 -0.003 169.265 341.163 0.226 282.974 -0.093 -0.090 286.015 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5491.100S 2017-07-17T22:59:28.000+02:00 -14.02662 -14.02645 -9.93250 -9.93237 -9.90583 -9.90573 -9.88478 -9.88464 -9.88323 -9.88303 -9.87548 -9.87548 -9.87344 -9.87335 -9.87221 -9.87216 -9.86865 -9.86852 -0.93054 -0.76130 -0.73945 -0.72065 -0.70137 -0.61918 -0.61833 -0.60691 -0.60664 -0.60540 -0.60411 -0.60200 -0.60120 -0.58917 -0.50881 -0.47521 -0.46291 -0.43795 -0.42379 -0.40497 -0.40385 -0.39474 -0.39464 -0.38594 -0.38305 -0.37651 -0.37145 -0.35712 -0.35582 -0.34863 -0.34511 -0.34085 -0.33705 -0.33516 -0.32913 -0.32818 -0.32650 -0.31194 -0.30937 -0.30796 -0.30662 -0.30314 -0.30077 -0.29694 -0.29163 -0.28210 -0.28029 -0.26934 -0.26780 -0.26301 -0.26159 -0.25593 -0.24716 -0.16131 -0.07319 0.06199 0.07384 0.09242 0.09253 0.09656 0.10516 0.10835 0.11003 0.11407 0.11651 0.12396 0.12574 0.12816 0.13730 0.14011 0.14034 0.14484 0.14623 0.15501 0.15649 0.15927 0.16009 0.16476 0.16581 0.16613 0.16954 0.17063 0.17482 0.17638 0.18365 0.18832 0.19211 0.19820 0.20355 0.20502 0.20796 0.21594 0.21680 0.21967 0.22110 0.22759 0.23092 0.23602 0.24364 0.24432 0.24996 0.25745 0.26013 0.26267 0.27124 0.27215 0.27951 0.28103 0.28850 0.29100 0.30091 0.30328 0.30828 0.32626 0.33336 0.34317 0.34879 0.35025 0.35488 0.35577 0.36328 0.37282 0.37821 0.38558 0.39155 0.39629 0.40554 0.40802 0.41394 0.41778 0.42687 0.43313 0.43543 0.43647 0.43914 0.45883 0.46394 0.48206 0.48517 0.48934 0.50928 0.51508 0.51604 0.53079 0.53962 0.54351 0.56712 0.57277 0.57581 0.59179 0.61931 0.66558 0.68626 0.70063 0.73227 0.73613 0.76551 0.76950 0.80096 0.83489 0.86584 0.89250 0.90462 0.90846 0.94544 0.95791 0.97147 0.97325 0.98471 0.99186 1.00203 1.01510 1.03768 1.03847 1.04992 1.05300 1.06094 1.06250 1.08582 1.08862 1.10263 1.11222 1.12012 1.13184 1.13849 1.13978 1.14013 1.16615 1.17466 1.17513 1.17900 1.19101 1.20011 1.21424 1.23195 1.23684 1.23836 1.26273 1.28406 1.30005 1.30121 1.31333 1.32331 1.34023 1.35225 1.35262 1.41470 1.45539 1.46781 1.49292 1.49409 1.57098 22.49226 22.50117 22.57479 22.58969 22.64070 22.64683 22.64990 22.65415 22.65859 22.66757 22.67239 22.68243 22.70119 22.70861 22.71007 22.71887 31.42077 31.59737 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 50 51 52 N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.081938 -0.082842 0.310345 0.310241 0.214256 0.215940 -0.421231 -0.421779 -0.728378 -0.731985 -0.732837 -0.732372 -0.728451 -0.731937 -0.719800 -0.738429 -0.720165 -0.738796 0.202266 0.182392 0.202021 0.182306 0.209920 0.209780 0.213983 0.235521 0.204576 0.206219 0.199619 0.227250 0.217624 0.199435 0.227281 0.217297 0.214012 0.209774 0.209874 0.206199 0.204582 0.235338 0.226158 0.214082 0.225820 0.231988 0.206758 0.216445 0.226540 0.214062 0.225438 0.232627 0.206747 0.216221 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 N N C C C C C C C C C C C C C C C C -0.081938 -0.082842 0.310345 0.310241 0.214256 0.215940 -0.036573 -0.037452 -0.094695 -0.085668 -0.088344 -0.088359 -0.094791 -0.085817 -0.053740 -0.083238 -0.054126 -0.083201 0.00000 4.30595984e-03 2.09555562e-01 -3.73697958e-04 2.25840668e+02 4.97374272e-02 1.81390114e+02 2.83431226e+00 -2.58805460e-03 1.69265320e+02 -17.3658 -14.8854 -9.1893 -0.0005 -0.0005 0.0003 9.7165 30.0403 39.3915 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.0764 29.5690 39.0833 42.9578 63.6285 102.8382 120.7774 136.1504 170.4941 177.0361 200.4007 205.8733 206.4567 215.0710 217.1577 235.7669 237.2983 246.0430 250.8645 251.8509 258.3058 265.6141 272.5178 277.5676 293.3579 299.9158 300.2506 345.5744 346.1064 365.5005 379.7384 393.0367 400.2213 401.3169 416.8734 419.0208 470.0556 499.1914 526.9957 571.4853 597.0993 727.2958 738.3426 756.6730 791.4718 823.3436 847.0187 868.3505 871.4133 900.7295 917.3693 919.7333 920.7996 927.4629 929.2686 930.9919 937.9710 939.2464 943.7607 970.3218 974.1055 997.5118 1000.8804 1021.7600 1024.5563 1031.1011 1034.7128 1117.1981 1119.6146 1126.2552 1146.6478 1208.2684 1212.0904 1217.2934 1218.3102 1240.8427 1255.1052 1256.1127 1258.3585 1320.7021 1323.9694 1347.0315 1349.5238 1362.1185 1362.9852 1371.9635 1372.0853 1376.3801 1378.4036 1384.0655 1384.4369 1401.7394 1402.5745 1438.0945 1439.4339 1450.0670 1450.3459 1457.3453 1457.9228 1460.7925 1461.7444 1463.3588 1463.4848 1464.9263 1465.8909 1469.5010 1470.0008 1472.2984 1476.8995 1478.3943 1486.3591 1489.7384 1491.0364 1493.2048 1497.1241 1498.7447 2959.9595 2960.0557 2963.3502 2963.5259 2968.9712 2969.2323 2975.2264 2975.5535 2979.6810 2980.6391 2992.3388 2992.8053 3018.4151 3018.4367 3054.0217 3054.0431 3059.4347 3059.8736 3062.8841 3063.1462 3068.0991 3068.8815 3079.9490 3082.9342 3083.8987 3084.3282 3085.4408 3086.2507 3087.8489 3088.0224 3091.1227 3091.6056 3098.5967 3098.9661 3.0411 2.7102 2.8021 3.7844 3.2147 3.1493 2.5183 2.3318 2.2804 2.0457 1.2732 1.3935 1.9161 1.0728 1.0796 1.3010 1.1901 1.1514 1.1469 1.1429 1.1785 1.7116 2.0870 2.4885 2.3024 2.4725 2.3929 1.9509 2.1395 2.2707 2.3114 2.6050 1.8495 2.1214 2.1726 2.4566 2.6425 2.6545 3.0875 3.3005 2.9575 3.9700 3.5350 3.7865 3.2123 2.8889 2.5948 1.8947 2.3835 2.2204 2.1673 1.6314 1.5887 1.5704 1.6240 1.4855 1.7296 1.2235 1.2308 1.6324 1.6210 1.3714 1.3609 1.4202 1.4175 1.3991 1.4085 1.9785 1.5877 1.9606 2.4846 2.6024 2.5312 2.4615 2.4622 3.7178 3.6341 3.2068 3.3731 1.4852 1.5145 1.3151 1.3352 1.1970 1.2020 1.2013 1.2025 1.2024 1.2038 1.2251 1.2186 1.2069 1.2076 1.1149 1.0812 1.0592 1.1147 1.1067 1.0522 1.3954 1.0486 1.1622 1.0508 1.0798 1.0533 1.0586 1.5186 1.0778 1.0535 1.1123 1.0624 1.0651 1.0597 1.0568 1.0577 1.0592 1.0555 1.0549 1.0371 1.0372 1.0364 1.0364 1.0378 1.0377 1.0339 1.0341 1.0358 1.0358 1.1005 1.1006 1.0994 1.0994 1.0993 1.0991 1.0994 1.0995 1.0986 1.0983 1.0993 1.0989 1.0998 1.0999 1.1008 1.1006 1.0981 1.0980 1.0992 1.0990 1.0981 1.0981 0.0001 0.0014 0.0025 0.0041 0.0077 0.0196 0.0216 0.0255 0.0391 0.0378 0.0301 0.0348 0.0481 0.0292 0.0300 0.0426 0.0395 0.0411 0.0425 0.0427 0.0463 0.0711 0.0913 0.1130 0.1167 0.1310 0.1271 0.1373 0.1510 0.1787 0.1964 0.2371 0.1745 0.2013 0.2225 0.2541 0.3440 0.3897 0.5052 0.6351 0.6213 1.2373 1.1354 1.2773 1.1856 1.1538 1.0968 0.8417 1.0664 1.0614 1.0746 0.8131 0.7936 0.7959 0.8263 0.7586 0.8965 0.6360 0.6459 0.9056 0.9062 0.8040 0.8032 0.8736 0.8767 0.8764 0.8884 1.4549 1.1727 1.4652 1.9247 2.2385 2.1911 2.1490 2.1532 3.3727 3.3729 2.9811 3.1469 1.5263 1.5641 1.4060 1.4327 1.3085 1.3157 1.3323 1.3338 1.3421 1.3475 1.3827 1.3761 1.3972 1.3996 1.3585 1.3199 1.3122 1.3816 1.3849 1.3177 1.7543 1.3201 1.4663 1.3260 1.3652 1.3335 1.3469 1.9335 1.3765 1.3538 1.4323 1.3828 1.3927 1.3880 1.3884 1.3968 1.4018 5.4484 5.4458 5.3659 5.3671 5.3825 5.3836 5.4128 5.4133 5.4086 5.4127 5.4643 5.4659 5.9076 5.9078 6.0417 6.0418 6.0622 6.0631 6.0769 6.0784 6.0928 6.0942 6.1440 6.1536 6.1628 6.1649 6.1744 6.1763 6.1686 6.1691 6.1883 6.1887 6.2120 6.2134 0.0014 0.1596 0.0068 0.7704 0.0241 0.5055 0.6403 1.5030 0.0218 0.6239 0.0320 0.0433 0.0475 0.1220 0.0033 0.0423 0.5593 0.3373 0.1401 0.7849 0.1189 0.2079 0.8016 0.7105 1.9639 1.0339 0.1728 0.0615 1.1048 0.3325 0.1477 1.6078 0.0049 0.0662 1.8238 0.0924 0.9606 1.6607 1.3388 10.4486 3.2391 0.6774 0.1375 0.2209 0.3487 12.1891 0.5390 3.1030 0.4228 7.0842 0.0426 2.7328 3.1192 6.0766 0.0200 1.4111 1.4739 0.0723 0.0015 4.8620 6.5631 3.2969 3.3177 0.2263 0.7203 2.4805 0.0063 13.5906 0.8918 2.1917 10.8866 6.0282 0.1417 76.3971 1.6046 32.3783 6.1355 5.2300 22.0159 1.1406 1.2863 10.5782 14.5981 13.2557 16.8860 8.1103 30.3663 53.0096 0.4620 8.9882 20.4192 2.1971 18.2287 0.3803 3.1413 3.5165 9.4464 0.3177 6.0615 0.5429 2.0814 0.2964 6.7253 5.6231 12.2791 20.6347 0.4339 3.7839 14.2445 0.0004 7.4672 1.6293 63.7019 0.2526 2.3858 46.0006 11.1427 30.2025 91.7836 12.9725 96.6105 3.7280 5.6585 32.1269 9.6408 47.4755 35.3101 5.0680 29.7761 7.0159 3.3672 7.9747 84.7835 12.3597 26.1042 11.2484 22.1157 178.3880 44.1397 0.2183 27.8540 21.3540 3.1429 1.4246 80.4188 54.5071 126.7161 6.6267 12.7067 24.4627 7 7 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 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