Gaussian 09 GINC-KIMIK2034 CBGUSER 000208170 EM64L-G09RevD.01 10-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 339.19896099999977 0 1 AuxInfo=1/0/N:14,15,20,19,12,13,21,22,18,23,10,11,16,17,9,8,3,4,5,6,7,2,1/E:(1,2)(5,6)(11,12)(13,14)(17,18)(19,20)/CRV:13.3,14.3,17.1,18.1,21.1,22.4/rA:48SP4O1O1OOO1NNCCCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s2;s2;s2;;;;s10;s10;s11;s12;s13s14;s3s8s10;s4s8s11;s8;s18;s19;s9s20;s9;s1s22;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s18;s19;s19;s20;s20;s21;s21;s9;s22;s22;s23;s23;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27499.inp" -scrdir="/scratch/" chk=000208170.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 000208170 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 32 31 16 16 16 16 16 14 14 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 31.9720718 30.9737634 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 2 3 4 5 6 8 8 8 9 9 9 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 18 18 18 19 19 19 20 20 20 21 21 22 22 22 23 23 2 23 5 6 7 16 17 47 48 16 17 18 21 22 42 11 12 16 24 13 17 25 14 26 27 15 28 29 15 30 31 32 33 19 34 35 20 36 37 21 38 39 40 41 23 43 44 45 46 2.0576 1.8368 1.6566 1.6525 1.4749 1.2046 1.2048 0.9918 0.9959 1.4303 1.4316 1.4844 1.4963 1.4971 1.0266 1.553 1.5381 1.5383 1.1135 1.5295 1.5349 1.1236 1.5299 1.1087 1.1102 1.5301 1.1122 1.1092 1.5319 1.107 1.107 1.1078 1.1068 1.5363 1.1137 1.1158 1.5317 1.1106 1.1074 1.5376 1.11 1.1074 1.1117 1.1134 1.527 1.1154 1.1149 1.1131 1.1064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 5 5 6 2 2 16 16 17 21 21 22 11 11 11 12 12 16 10 10 10 13 13 17 10 10 10 14 14 26 11 11 11 15 15 28 12 12 12 15 15 30 13 13 13 14 14 32 3 3 8 4 4 8 8 8 8 19 19 34 18 18 18 20 20 36 19 19 19 21 21 38 9 9 9 20 20 40 9 9 9 23 23 43 1 1 1 22 22 45 1 2 2 2 2 2 2 5 6 8 8 8 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 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 23 5 6 7 6 7 7 47 48 17 18 18 22 42 42 12 16 24 16 24 24 13 17 25 17 25 25 14 26 27 26 27 27 15 28 29 28 29 29 15 30 31 30 31 31 14 32 33 32 33 33 8 10 10 8 11 11 19 34 35 34 35 35 20 36 37 36 37 37 21 38 39 38 39 39 20 40 41 40 41 41 23 43 44 43 44 44 22 45 46 45 46 46 102.0428 99.036 99.565 123.1638 103.6455 114.398 114.1384 117.6625 116.4077 112.6308 123.4135 123.8542 111.8292 109.7305 109.4637 115.8179 104.1815 109.841 107.2487 109.3175 110.236 117.1383 104.7738 108.0204 112.9567 107.3639 105.9844 112.4448 109.0279 110.2634 110.3965 108.931 105.5512 113.8906 109.0061 108.7521 109.7742 109.2486 105.8543 110.0143 110.432 109.7824 110.2862 110.3048 105.9502 110.4334 110.1573 109.7806 110.2042 110.3417 105.8273 123.8344 128.8472 107.315 124.0241 129.1334 106.7711 110.9715 108.4275 108.1787 110.482 110.9032 107.7685 110.6353 109.4345 110.0579 110.3373 110.2402 106.0329 110.7719 110.388 110.1553 109.3425 110.2306 105.8363 109.0106 113.1246 107.7768 110.214 109.8472 106.792 106.9801 113.1556 109.0524 111.5541 110.126 105.9682 109.4976 105.4456 112.4271 110.7164 112.7464 105.7052 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D134 D135 D136 D137 D138 D139 D140 23 23 23 2 2 2 1 6 7 1 5 7 17 17 18 18 16 16 18 18 16 16 16 17 17 17 22 22 22 42 42 42 21 21 21 42 42 42 12 12 12 16 16 16 24 24 24 11 11 11 16 16 16 24 24 24 11 11 12 12 24 24 10 10 10 17 17 17 25 25 25 10 10 13 13 25 25 10 10 10 26 26 26 27 27 27 11 11 11 28 28 28 29 29 29 12 12 12 30 30 30 31 31 31 8 8 8 34 34 34 35 35 35 18 18 18 36 36 36 37 37 37 19 19 19 38 38 38 39 39 39 9 9 9 43 43 43 44 44 44 1 1 1 1 1 1 2 2 2 2 2 2 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 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 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 2 2 2 23 23 23 5 5 5 6 6 6 16 16 16 16 17 17 17 17 18 18 18 18 18 18 21 21 21 21 21 21 22 22 22 22 22 22 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 5 6 7 22 45 46 47 47 47 48 48 48 3 10 3 10 4 11 4 11 19 34 35 19 34 35 20 40 41 20 40 41 23 43 44 23 43 44 13 17 25 13 17 25 13 17 25 14 26 27 14 26 27 14 26 27 3 8 3 8 3 8 15 28 29 15 28 29 15 28 29 4 8 4 8 4 8 15 30 31 15 30 31 15 30 31 14 32 33 14 32 33 14 32 33 13 32 33 13 32 33 13 32 33 20 36 37 20 36 37 20 36 37 21 38 39 21 38 39 21 38 39 9 40 41 9 40 41 9 40 41 1 45 46 1 45 46 1 45 46 68.5463 174.1537 -58.58 -81.7082 159.1382 44.4395 -174.7851 82.99 -41.9136 133.257 -124.9251 0.1459 175.9421 -4.673 -7.5988 171.7861 173.9534 -8.8734 -2.4875 174.6857 -105.6502 132.8364 16.2227 70.4137 -51.0998 -167.7135 176.4351 53.4432 -64.3841 54.767 -68.2248 173.9479 165.451 -71.2934 46.3682 -72.7274 50.5282 168.1898 -29.1183 96.9287 -150.4107 -146.6351 -20.5881 92.0725 95.3011 -138.652 -25.9913 40.0209 162.7956 -81.7606 155.8183 -81.4071 34.0367 -84.6688 38.1058 153.5496 -164.7588 15.8972 71.9556 -107.3884 -46.9668 133.6893 35.1287 158.0796 -86.9544 -86.7628 36.1881 151.1541 156.7633 -80.2858 34.6802 -164.6232 18.3973 -36.013 147.0076 81.276 -95.7034 -57.4847 64.4846 -179.0515 -179.4862 -57.517 58.9469 65.0514 -172.9794 -56.5155 -52.1428 69.8198 -174.0273 -174.6733 -52.7107 63.4422 69.6662 -168.3713 -52.2183 63.761 -58.1739 -174.6861 -58.2948 179.7703 63.2581 -174.9843 63.0809 -53.4313 179.3068 -58.9118 57.2312 -60.3921 61.3893 177.5322 59.039 -179.1796 -63.0367 178.77 -59.9724 56.5491 57.5212 178.7787 -64.6998 -59.2612 61.9963 178.5178 176.85 -58.4339 58.9665 54.9775 179.6937 -62.906 -60.973 63.7431 -178.8565 -173.2859 -57.4394 60.7488 62.4727 178.3193 -63.4926 -54.9 60.9465 179.1347 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 288 288 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19306 NPrTT= 94951 LenC2= 13676 LenP2D= 41250. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 1.57D-03 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00230 0.00261 0.00291 0.00328 0.00344 0.00378 0.00415 0.00423 0.00466 0.00487 0.00543 0.00644 0.00742 0.00869 0.01098 0.01465 0.01778 0.02197 0.02369 0.03183 0.03555 0.03604 0.03650 0.03887 0.04167 0.04188 0.04240 0.04413 0.04575 0.04705 0.04792 0.04838 0.04847 0.04883 0.05170 0.05287 0.05319 0.05418 0.05461 0.05566 0.05603 0.05756 0.05943 0.06512 0.07360 0.07843 0.07915 0.08017 0.08104 0.08240 0.08271 0.08437 0.08790 0.08989 0.09428 0.09967 0.10665 0.11355 0.11764 0.11955 0.12002 0.12095 0.12148 0.12215 0.12519 0.12651 0.12938 0.13271 0.13476 0.14085 0.15000 0.15127 0.16116 0.17484 0.19203 0.19370 0.20490 0.21822 0.21937 0.22010 0.22251 0.22612 0.22900 0.23348 0.23530 0.24702 0.24800 0.24891 0.25109 0.25248 0.27517 0.27827 0.28095 0.28469 0.28593 0.28817 0.28866 0.29086 0.29308 0.29743 0.30064 0.31355 0.32007 0.32075 0.32098 0.32209 0.32238 0.32257 0.32360 0.32394 0.32492 0.32508 0.32535 0.32600 0.32667 0.32687 0.32744 0.32824 0.32851 0.32885 0.32906 0.32937 0.32955 0.33133 0.33563 0.34195 0.35189 0.37734 0.39659 0.40091 0.41093 0.43250 0.48074 0.49053 0.62167 1.00339 1.02416 RFO step: Lambda=-7.61465188D-08. 1 2 3 0.00178668 0.00000209 0.00000000 0.00000122 0.00000017 0.00000017 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 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 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-0.00017 -0.00017 -0.00015 0.00011 0.00013 0.00009 0.00003 0.00006 0.00002 0.00000 0.00003 -0.00001 0.00036 0.00042 0.00040 0.00054 0.00060 0.00058 0.00056 0.00062 0.00060 0.00113 0.00104 0.00108 0.00105 0.00095 0.00100 0.00108 0.00098 0.00103 0.00006 0.00013 0.00010 0.00012 0.00020 0.00017 0.00005 0.00013 0.00009 0.00046 0.00036 0.00049 0.00046 0.00036 0.00049 0.00057 0.00046 0.00059 4.27932 3.60525 3.24657 3.28836 3.00940 2.37200 2.37146 1.87747 1.87247 2.68114 2.67823 2.78372 2.79726 2.78820 1.94619 2.94584 2.95458 2.90110 2.08464 2.91871 2.90868 2.09958 2.91665 2.08768 2.09675 2.91930 2.09036 2.09348 2.92019 2.09670 2.09108 2.09558 2.09032 2.91986 2.08787 2.08839 2.91748 2.09267 2.09282 2.91228 2.09244 2.09903 2.11471 2.09391 2.90461 2.10881 2.08955 2.08302 2.08468 1.67076 1.79684 1.88998 1.99554 1.66913 2.07222 2.00297 1.98502 2.01354 1.96520 2.15727 2.16019 2.01982 1.94578 1.94465 1.97979 1.80675 1.95860 1.88138 1.90838 1.92505 2.05007 1.80426 1.88258 2.00669 1.88246 1.82176 1.95822 1.89455 1.90785 1.94915 1.88804 1.86337 1.97880 1.88964 1.89322 1.93181 1.89725 1.86971 1.92171 1.92306 1.90847 1.91424 1.92919 1.86649 1.93229 1.91973 1.90808 1.90653 1.93178 1.86426 2.16849 2.24039 1.87209 2.17190 2.24026 1.86962 1.96080 1.87336 1.87449 1.92328 1.92207 1.90821 1.94701 1.90246 1.90244 1.91856 1.91470 1.87725 1.96025 1.92666 1.90832 1.89400 1.90744 1.86461 1.93523 1.96837 1.88226 1.90518 1.90787 1.86273 1.89286 1.98594 1.89276 1.91359 1.91028 1.86737 1.95696 1.82814 1.87033 1.94502 1.94525 1.91316 2.05440 -2.47487 -0.21786 -1.40789 2.76344 0.73192 2.51204 0.58769 -1.54647 1.50465 -2.93456 -0.74820 3.07630 -0.13159 -0.09897 2.97633 3.04172 -0.15267 -0.06613 3.02267 -1.49467 2.67166 0.62145 1.60952 -0.50734 -2.55754 -3.08861 1.05196 -1.00035 0.94823 -1.19439 3.03649 2.82002 -1.32867 0.74701 -1.21626 0.91823 2.99391 -0.62065 1.60959 -2.75073 -2.65462 -0.42438 1.49849 1.55300 -2.49995 -0.57708 0.78796 2.95043 -1.30642 2.77761 -1.34311 0.68322 -1.41259 0.74987 2.77621 -2.86015 0.35135 1.32084 -1.75085 -0.76158 2.44992 0.68073 2.83141 -1.42845 -1.44828 0.70240 2.72572 2.81087 -1.32163 0.70169 -2.83433 0.36279 -0.57727 2.61985 1.48125 -1.60481 -1.03180 1.08188 3.12856 3.11970 -1.04981 0.99687 1.07408 -3.09543 -1.04875 -0.89823 1.21052 -3.03085 -3.02555 -0.91680 1.12501 1.20868 -2.96576 -0.92395 1.08427 -1.03230 -3.08021 -1.03468 3.13194 1.08403 -3.08846 1.07816 -0.96975 3.14091 -1.02043 1.02391 -1.05426 1.06759 3.11193 1.05228 -3.10906 -1.06472 -3.13359 -1.01733 1.02908 1.03711 -3.12982 -1.08341 -1.02373 1.09253 3.13894 -3.13767 -0.95887 1.07266 1.01064 -3.09374 -1.06222 -1.01665 1.16215 -3.08951 3.13074 -1.10945 1.03401 0.95278 2.99578 -1.14395 -1.09053 0.95247 3.09592 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000110 0.000011 0.008798 0.001786 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.177952e-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 1 1 2 2 2 3 4 5 6 8 8 8 9 9 9 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 18 18 18 19 19 19 20 20 20 21 21 22 22 22 23 23 2 23 5 6 7 16 17 47 48 16 17 18 21 22 42 11 12 16 24 13 17 25 14 26 27 15 28 29 15 30 31 32 33 19 34 35 20 36 37 21 38 39 40 41 23 43 44 45 46 2.2645 1.9078 1.7179 1.74 1.5926 1.2552 1.2549 0.9935 0.9908 1.4188 1.4173 1.4731 1.4803 1.4755 1.0299 1.5589 1.5635 1.5352 1.1031 1.5445 1.5392 1.111 1.5434 1.1048 1.1096 1.5448 1.1062 1.1078 1.5453 1.1095 1.1066 1.1089 1.1062 1.5451 1.1049 1.1051 1.5439 1.1074 1.1075 1.5411 1.1073 1.1108 1.1191 1.108 1.537 1.1159 1.1057 1.1023 1.1032 -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 = 0.0001|-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 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 2 1 1 1 5 5 6 2 2 16 16 17 21 21 22 11 11 11 12 12 16 10 10 10 13 13 17 10 10 10 14 14 26 11 11 11 15 15 28 12 12 12 15 15 30 13 13 13 14 14 32 3 3 8 4 4 8 8 8 8 19 19 34 18 18 18 20 20 36 19 19 19 21 21 38 9 9 9 20 20 40 9 9 9 23 23 43 1 1 1 22 22 45 1 2 2 2 2 2 2 5 6 8 8 8 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 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 23 5 6 7 6 7 7 47 48 17 18 18 22 42 42 12 16 24 16 24 24 13 17 25 17 25 25 14 26 27 26 27 27 15 28 29 28 29 29 15 30 31 30 31 31 14 32 33 32 33 33 8 10 10 8 11 11 19 34 35 34 35 35 20 36 37 36 37 37 21 38 39 38 39 39 20 40 41 40 41 41 23 43 44 43 44 44 22 45 46 45 46 46 95.7289 102.9869 108.253 114.348 95.6514 118.6837 114.7773 113.7538 115.3821 112.5994 123.6038 123.7671 115.7254 111.4851 111.4148 113.4306 103.5206 112.2207 107.7961 109.3416 110.2973 117.4619 103.3775 107.8632 114.9774 107.8549 104.3765 112.1974 108.5517 109.3111 111.6794 108.1757 106.7613 113.379 108.2675 108.473 110.6867 108.7027 107.1248 110.1066 110.181 109.351 109.6747 110.5356 106.9415 110.713 109.9939 109.3246 109.2352 110.683 106.8128 124.2447 128.3674 107.2613 124.4407 128.3597 107.1196 112.3517 107.3245 107.4069 110.195 110.1256 109.3324 111.5511 109.0008 109.0054 109.9259 109.7064 107.5584 112.3217 110.3882 109.3383 108.5191 109.2823 106.8333 110.875 112.7803 107.8479 109.1562 109.317 106.7274 108.4471 113.7857 108.4452 109.648 109.4505 106.9945 112.1307 104.7446 107.1587 111.4456 111.4572 109.6064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D133 D134 D135 D136 D137 D138 D139 23 23 23 2 2 2 1 6 7 1 5 7 17 17 18 18 16 16 18 18 16 16 16 17 17 17 22 22 22 42 42 42 21 21 21 42 42 42 12 12 12 16 16 16 24 24 24 11 11 11 16 16 16 24 24 24 11 11 12 12 24 24 10 10 10 17 17 17 25 25 25 10 10 13 13 25 25 10 10 10 26 26 26 27 27 27 11 11 11 28 28 28 29 29 29 12 12 12 30 30 30 31 31 31 8 8 8 34 34 34 35 35 35 18 18 18 36 36 36 37 37 37 19 19 19 38 38 38 39 39 39 9 9 9 43 43 43 44 44 1 1 1 1 1 1 2 2 2 2 2 2 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 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 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 2 2 2 23 23 23 5 5 5 6 6 6 16 16 16 16 17 17 17 17 18 18 18 18 18 18 21 21 21 21 21 21 22 22 22 22 22 22 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 5 6 7 22 45 46 47 47 47 48 48 48 3 10 3 10 4 11 4 11 19 34 35 19 34 35 20 40 41 20 40 41 23 43 44 23 43 44 13 17 25 13 17 25 13 17 25 14 26 27 14 26 27 14 26 27 3 8 3 8 3 8 15 28 29 15 28 29 15 28 29 4 8 4 8 4 8 15 30 31 15 30 31 15 30 31 14 32 33 14 32 33 14 32 33 13 32 33 13 32 33 13 32 33 20 36 37 20 36 37 20 36 37 21 38 39 21 38 39 21 38 39 9 40 41 9 40 41 9 40 41 1 45 46 1 45 46 1 45 117.5673 -141.9185 -12.6003 -80.6282 158.3633 41.978 143.8556 33.6233 -88.6658 86.0214 -168.2889 -43.0562 176.2494 -7.5447 -5.6694 170.5364 174.2796 -8.7409 -3.7979 173.1815 -85.4588 153.2585 35.7927 92.4101 -28.8726 -146.3384 -176.9915 60.2523 -57.3398 54.3116 -68.4446 173.9633 161.5677 -76.1306 42.7977 -69.7009 52.6008 171.5291 -35.5651 92.2239 -157.6072 -152.1036 -24.3145 85.8544 88.9735 -143.2375 -33.0686 45.1553 169.0583 -74.8426 159.1541 -76.9429 39.1562 -80.9261 42.977 159.076 -163.8673 20.1334 75.6879 -100.3115 -43.626 140.3746 38.9995 162.2278 -81.8469 -82.9891 40.2393 156.1646 161.0458 -75.7258 40.1995 -162.3949 20.7822 -33.0705 150.1065 84.8714 -91.9516 -59.1218 61.9782 179.2444 178.738 -60.162 57.1042 61.5347 -177.3653 -60.0991 -51.4549 69.3679 -173.6464 -173.3431 -52.5203 64.4654 69.2618 -169.9154 -52.9297 62.1181 -59.1539 -176.4882 -59.2845 179.4436 62.1092 -176.9557 61.7724 -55.562 179.9403 -58.4902 58.643 -60.4355 61.134 178.2672 60.2592 -178.1713 -61.0381 -179.6061 -58.3483 58.9001 59.3621 -179.38 -62.1317 -58.7171 62.5408 179.7891 -179.7784 -54.9466 61.4532 57.8985 -177.2697 -60.8699 -58.2526 66.5791 -177.021 179.3517 -63.5872 59.2163 54.5637 171.6248 -65.5717 -62.5152 54.5459 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 339.19896099999977 AuxInfo=1/0/N:14,15,20,19,12,13,21,22,18,23,10,11,16,17,9,8,3,4,5,6,7,2,1/E:(1,2)(5,6)(11,12)(13,14)(17,18)(19,20)/CRV:13.3,14.3,17.1,18.1,21.1,22.4/rA:48SP4O1O1OOO1NNCCCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s2;s2;s2;;;;s10;s10;s11;s12;s13s14;s3s8s10;s4s8s11;s8;s18;s19;s9s20;s9;s1s22;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s18;s19;s19;s20;s20;s21;s21;s9;s22;s22;s23;s23;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.057576 0.000000 11.013431 12.063646 0.000000 10.406101 10.700645 4.608025 0.000000 2.837030 1.656633 11.259675 9.464270 0.000000 2.845027 1.652456 13.354768 11.977212 2.601283 0.000000 3.119159 1.474903 12.570993 11.103491 2.634075 2.626652 0.000000 10.201588 10.905080 2.327097 2.330433 9.904245 12.229444 11.352243 0.000000 4.076133 4.899681 7.234402 6.668845 4.416330 6.324842 5.369240 6.275865 0.000000 12.125751 12.938986 2.478298 3.616252 11.866974 14.150534 13.515433 2.392061 8.384873 0.000000 12.135231 12.708244 3.608985 2.478225 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13.036996 14.658151 12.175072 2.379562 8.512919 1.558861 0.000000 11.964836 12.665767 3.202580 4.341220 12.578194 14.399026 12.219081 3.270887 8.358247 1.563500 2.610151 0.000000 13.333033 13.591086 5.025933 3.072724 13.535908 15.318827 12.851301 3.726684 9.439361 2.652617 1.544550 3.017650 0.000000 13.026585 13.566517 4.697978 4.756713 13.340601 15.298544 13.107629 4.392276 9.482153 2.578775 2.976328 1.543430 2.542282 0.000000 12.993937 13.283596 5.303076 3.829998 13.053284 15.010906 12.693346 4.259550 9.342334 3.024779 2.581815 2.531804 1.544830 1.545320 0.000000 11.016396 11.787034 1.255179 3.553206 12.034805 13.499831 11.176637 1.418794 7.101279 1.535217 2.430220 2.503725 3.826172 3.863384 4.216994 0.000000 11.225734 11.541165 3.553286 1.254887 11.722608 13.258095 10.719138 1.417304 7.160892 2.430958 1.539225 3.301807 2.600504 3.949065 3.369960 2.359495 0.000000 9.174633 9.724923 2.948603 2.952825 10.159291 11.411222 8.934977 1.473096 5.042421 3.799644 3.804277 4.521264 5.075644 5.709210 5.533265 2.548808 2.549444 0.000000 7.897121 8.473729 3.598136 3.647462 8.784317 10.189478 7.824419 2.507700 3.866760 4.509041 4.672017 4.729816 5.706406 5.895368 5.772693 3.357135 3.418418 1.545117 0.000000 6.634202 7.218824 4.754306 4.795148 7.741765 8.896741 6.517893 3.869450 2.488349 5.995637 6.120756 6.250392 7.172119 7.429849 7.272755 4.730674 4.775270 2.554094 1.543863 0.000000 5.349435 5.982169 5.781984 5.851792 6.356370 7.692030 5.505663 5.069489 1.480255 6.965751 7.177480 6.908058 8.062726 8.009790 7.899736 5.811058 5.886196 3.932877 2.562383 1.541099 0.000000 2.865543 3.663144 8.112747 8.224306 4.222814 5.319258 3.573242 7.567480 1.475503 9.432240 9.669085 9.262282 10.492663 10.323131 10.226310 8.266669 8.362613 6.374757 5.062846 3.845945 2.502866 0.000000 1.907763 3.103204 9.144359 9.465190 4.173428 4.502403 3.164531 8.729374 2.444346 10.672014 10.932376 10.597012 11.844797 11.728413 11.658730 9.409829 9.601000 7.436456 6.268744 4.895651 3.791607 1.537031 0.000000 13.092923 13.853056 2.799745 4.551176 13.991721 15.578128 13.260898 3.245923 9.237246 1.103131 2.224317 2.191781 3.177746 2.994389 3.662619 2.179161 3.342815 4.616840 5.446793 6.881663 7.898550 10.350527 11.539848 0.000000 13.190318 13.602552 3.963881 2.943695 13.813055 15.316298 12.771596 2.841727 9.102826 2.174161 1.111034 3.512669 2.161558 3.863384 3.493799 2.866936 2.110175 4.168703 5.297977 6.646286 7.844785 10.342553 11.529115 2.391426 0.000000 12.122983 13.001477 3.144313 5.341730 12.917074 14.718106 12.656601 3.933780 8.673498 2.182691 3.536931 1.104759 4.027666 2.205098 3.507522 2.868157 4.237379 5.069872 5.212679 6.662138 7.250328 9.519661 10.805956 2.405238 4.294777 0.000000 10.949675 11.609116 3.247441 4.031946 11.484424 13.341369 11.192303 3.003038 7.408928 2.196141 2.977087 1.109558 3.409433 2.163720 2.760251 2.572479 3.147088 4.021545 3.920105 5.420101 5.940193 8.252674 9.625378 3.080037 4.000348 1.777248 0.000000 13.350218 13.429706 5.730219 2.690726 13.380500 15.136712 12.598973 4.044900 9.440187 3.549199 2.163408 3.973991 1.106168 3.506098 2.194864 4.483166 2.696381 5.224725 5.858121 7.225344 8.123861 10.505888 11.852388 4.146424 2.579822 5.032671 4.162615 0.000000 14.385918 14.683022 5.539295 4.020948 14.636623 16.412199 13.938888 4.533897 10.470934 3.072530 2.167314 3.520731 1.107823 2.846433 2.170557 4.418240 3.494650 5.940233 6.685444 8.157319 9.095987 11.545115 12.880762 3.223189 2.350671 4.370385 4.162703 1.781165 0.000000 14.033728 14.619299 5.073432 5.406309 14.426144 16.353918 14.142059 4.998094 10.438321 2.845764 3.271285 2.189707 2.777555 1.109534 2.184859 4.302832 4.535080 6.400509 6.763749 8.305563 8.976122 11.324116 12.700564 2.849985 3.906392 2.554141 3.090741 3.818286 2.632539 0.000000 12.994072 13.552691 5.353600 5.549340 13.200396 15.266853 13.205725 5.182299 9.683334 3.530162 4.022339 2.176804 3.507417 1.106555 2.193664 4.651777 4.825828 6.383235 6.328963 7.820728 8.203489 10.385988 11.825391 3.946590 4.954283 2.520672 2.488868 4.359180 3.823651 1.780746 0.000000 12.051524 12.266032 5.301309 3.430552 11.995234 13.985843 11.689406 4.016813 8.480164 3.367815 2.913862 2.756880 2.188088 2.178730 1.108933 4.225082 3.173260 5.093276 5.099231 6.542292 7.046682 9.304219 10.763522 4.230647 3.944869 3.771805 2.520110 2.490502 3.087902 3.097270 2.535411 0.000000 13.815311 14.009880 6.388287 4.632806 13.686401 15.722152 13.426623 5.332671 10.252883 4.053843 3.522870 3.499977 2.177394 2.195241 1.106156 5.310373 4.344403 6.585372 6.785906 8.258863 8.817381 11.079654 12.540599 4.560122 4.297498 4.366373 3.754177 2.554758 2.450597 2.546575 2.516677 1.778460 0.000000 9.363854 9.693755 3.925032 2.620218 10.194138 11.351272 8.746642 2.088066 5.188088 4.445715 4.073711 5.282063 5.246202 6.304275 5.878900 3.380715 2.651715 1.104850 2.187860 2.808209 4.242885 6.575597 7.581685 5.255355 4.294231 5.953732 4.808649 5.171917 6.115369 6.979289 7.033123 5.414401 6.862854 0.000000 9.236396 9.979345 2.639454 3.914086 10.542527 11.625942 9.225610 2.089331 5.184036 4.136517 4.388416 4.975023 5.800248 6.302281 6.316762 2.681303 3.359172 1.105115 2.187171 2.805838 4.236710 6.550560 7.452503 4.758038 4.586931 5.333530 4.597295 6.050972 6.555151 6.892574 6.994592 5.984526 7.398289 1.802882 0.000000 8.087213 8.428580 4.249484 3.188701 8.570001 10.161870 7.756838 2.746255 4.173682 4.574348 4.508686 4.617131 5.283214 5.551077 5.221758 3.734431 3.210846 2.174381 1.107411 2.185226 2.808302 5.228979 6.568194 5.616092 5.260005 5.258884 3.706809 5.317099 6.337089 6.504482 5.920639 4.408811 6.152984 2.520716 3.093593 0.000000 7.940964 8.752990 3.113915 4.306879 8.978620 10.465352 8.288679 2.747530 4.168945 4.277873 4.792885 4.266945 5.829696 5.550002 5.707102 3.122005 3.811403 2.174479 1.107461 2.182441 2.799801 5.198212 6.420172 5.158465 5.499572 4.552898 3.432334 6.168915 6.759321 6.413170 5.876611 5.088293 6.740995 3.094082 2.519273 1.786839 0.000000 6.676966 7.512625 4.603591 5.454233 8.200488 9.124608 6.860817 4.168177 2.707307 6.250066 6.529836 6.622827 7.731515 7.930731 7.916312 4.836603 5.275002 2.795175 2.191039 1.107271 2.164491 4.086294 4.870267 7.014711 6.945143 6.904068 5.893644 7.868388 8.647250 8.728527 8.363111 7.285081 8.951224 3.149476 2.591812 3.105568 2.543684 0.000000 6.858824 7.142873 5.423932 4.613741 7.759509 8.786268 6.220772 4.155424 2.723448 6.443317 6.312111 6.839927 7.316457 7.918012 7.561527 5.239907 4.847809 2.784684 2.180153 1.110771 2.177007 4.132786 5.073413 7.344472 6.745694 7.374744 6.044181 7.209481 8.309375 8.782152 8.380691 6.816085 8.505197 2.581404 3.143854 2.530272 3.097226 1.781068 0.000000 5.634384 5.939413 6.176683 5.568782 6.064517 7.678936 5.444321 5.171051 2.173992 6.973798 7.047384 6.784337 7.740964 7.712832 7.467350 6.006794 5.750163 4.210116 2.765212 2.181540 1.119063 2.827265 4.284894 7.982846 7.801341 7.232696 5.750480 7.721737 8.815461 8.737602 7.839284 6.523745 8.300999 4.428846 4.761434 2.548136 3.086872 3.089448 2.551822 0.000000 5.369975 6.340731 5.512576 6.320702 6.603361 8.021048 6.119125 5.221317 2.103410 6.854556 7.295437 6.642115 8.195531 7.806706 7.901831 5.706452 6.158980 4.238244 2.815287 2.175428 1.108047 2.723845 3.985858 7.735697 8.016663 6.829996 5.675024 8.395925 9.194685 8.760753 7.909352 7.090282 8.834754 4.790068 4.423747 3.176034 2.597717 2.496287 3.091192 1.787133 0.000000 4.507988 4.752579 7.391157 6.924173 5.584140 6.361592 3.918349 6.476405 1.029903 8.632575 8.637332 8.777538 9.548440 9.852128 9.568305 7.406973 7.201455 5.129689 4.128639 2.678347 2.090119 2.085065 2.746090 9.548405 9.159467 9.190490 7.850220 9.439264 10.585516 10.800578 10.124653 8.698858 10.458752 5.053449 5.321758 4.357634 4.663479 2.967699 2.473376 2.550297 2.977974 0.000000 2.999288 3.127479 8.710171 8.296783 3.414330 4.859826 3.007893 7.932547 2.179573 9.781367 9.897018 9.540338 10.582884 10.471261 10.254691 8.725782 8.566387 6.805306 5.448008 4.345581 2.960284 1.115918 2.182012 10.758039 10.616774 9.881109 8.487903 10.513032 11.664517 11.513220 10.487497 9.268711 11.032200 6.914793 7.137331 5.390395 5.671171 4.808083 4.481284 2.858410 3.328550 2.463759 0.000000 3.065024 4.265211 7.856807 8.410281 4.543108 5.854911 4.483667 7.558597 2.105267 9.221410 9.612345 8.911047 10.420820 9.985986 10.032103 8.093535 8.415444 6.482383 5.082656 4.075280 2.629870 1.105728 2.171858 10.112084 10.346458 9.065191 7.897435 10.536667 11.454302 10.983473 9.962497 9.130105 10.884930 6.855835 6.630458 5.275212 4.982242 4.273316 4.615409 2.964466 2.387199 2.975755 1.785832 0.000000 2.434141 4.062935 8.867458 9.695792 5.150114 5.284131 4.179005 8.710168 2.743629 10.606779 10.985660 10.581429 12.001329 11.808477 11.855001 9.271835 9.708516 7.405570 6.325995 4.953535 4.011777 2.194633 1.102293 11.402975 11.537821 10.699677 9.664971 12.087761 12.999070 12.733179 11.932282 11.023727 12.788442 7.638934 7.263251 6.794808 6.373523 4.689584 5.256266 4.728813 4.026881 3.188446 3.106615 2.495342 0.000000 2.469486 2.950364 9.545418 9.504783 4.316319 4.259195 2.553981 8.941487 2.708910 11.021129 11.151487 11.064662 12.071308 12.177933 11.994552 9.742315 9.748909 7.581648 6.537758 5.073780 4.170893 2.195450 1.103178 11.899930 11.683762 11.352645 10.108185 11.992465 13.111029 13.143954 12.346111 11.095563 12.871131 7.570839 7.610220 6.814483 6.857803 5.060924 5.014364 4.623268 4.608735 2.583380 2.574700 3.100056 1.802261 0.000000 3.979594 2.305004 12.968676 12.030433 0.993484 2.538578 3.320932 12.063175 6.433563 13.816861 13.814262 13.397912 14.252942 14.100587 13.756255 12.906947 12.493088 11.009898 9.649192 8.624663 7.266214 5.186734 5.092572 14.842350 14.594613 13.767352 12.298644 14.051132 15.357556 15.194728 13.941856 12.681563 14.343664 10.996859 11.429710 9.378511 9.878706 9.116878 8.581227 6.912713 7.551943 6.429649 4.337918 5.531921 6.069956 5.132338 0.000000 3.663204 2.342563 13.719697 13.165023 3.488289 0.990849 3.003697 12.963315 6.751240 15.000331 15.024113 14.878996 15.744806 15.824718 15.521915 13.833401 13.593415 11.663063 10.524593 9.157753 8.060321 5.719359 4.718836 15.947383 15.626160 15.204915 13.842834 15.545055 16.830367 16.863143 15.849850 14.515172 16.262917 11.552924 11.820268 10.559684 10.849061 9.308419 8.981865 8.135508 8.443025 6.544213 5.372276 6.345615 5.406644 4.300196 3.476246 0.000000 0.5169120 0.0461929 0.0454007 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= 273 274 276 276 276 MxSgAt= 48 MxSgA2= 48. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19306 NPrTT= 94951 LenC2= 13506 LenP2D= 40721. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 1.59D-03 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 276 276 276 276 276 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1771.16322361547 -1770.80475564330 0.358467972171 -1771.62400779939 -0.819252156094 -1771.75161891876 -0.127611119370 -1771.91796837949 -0.166349460734 -1771.94158786439 -0.023619484891 -1771.94471397239 -0.003126108006 -1771.94544942189 -0.000735449498 -1771.94547279994 -0.000023378052 -1771.94574870573 -0.000275905792 -1771.94575009852 -0.000001392789 -1771.94575035831 -0.000000259784 -1771.94575100980 -0.000000651489 -1771.94575105523 -0.000000045432 -1771.94575105997 -0.000000004745 -1771.94575106015 -0.000000000181 -1771.94575106016 -0.000000000010 -1771.94575106015 0.000000000013 -1771.94575106 18 1.766229264677e+03 -8.518840777363e+03 2.806394512113e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285046 IEndB= 285046 NGot= 939524096 MDV= 939343603 LenX= 939343603 LenY= 939255546 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. -9.30605918e-01 1.04410376e+00 -4.96070265e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 15 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002912180 -0.019308145 0.055772241 -0.025954171 0.044567588 0.052499411 0.006518228 -0.058473519 0.046829105 0.040030658 0.038152824 -0.051239264 -0.027363957 0.029708094 -0.016443056 0.036393241 0.025170137 0.012872747 0.045358500 -0.070902235 -0.103236240 -0.001478084 0.000440015 0.000918772 -0.001917914 0.016529848 0.008282865 -0.005873789 -0.010442514 -0.006614253 -0.003393400 -0.003741635 -0.004773279 0.000233368 0.001050778 0.013544336 -0.004544709 0.010006151 -0.011331566 -0.000802169 0.005335135 0.007012281 -0.000253494 0.007579185 0.000828316 -0.006478934 0.050869211 -0.052107073 -0.033674803 -0.046458855 0.050751905 -0.008006294 -0.000498941 -0.001528596 -0.001369097 0.003410791 -0.002936185 0.000961236 0.001228138 0.005223651 0.004793671 -0.013105337 0.002846483 -0.012566134 -0.005070335 -0.002914081 -0.013544235 -0.012955550 -0.000778603 0.005837335 0.001016314 0.001759674 0.006840261 0.002104977 0.005052421 0.001412616 -0.000495764 -0.002095486 -0.000376551 0.001389958 -0.001511731 -0.001207898 -0.003035962 0.001286966 0.000339191 0.000493497 0.001822358 -0.001370535 -0.000413032 -0.001970113 0.000653128 -0.000724417 0.000531514 0.001058017 -0.001240752 0.001398870 -0.000449442 -0.000222345 -0.001166014 -0.000561248 0.002265560 0.004042751 -0.002712307 0.006723144 -0.001774032 0.000080405 -0.003186131 -0.000343219 -0.000419313 -0.002599832 0.000894337 0.000998030 0.002436460 0.000785585 0.000600874 0.001635809 -0.002435096 0.000032504 0.002428661 -0.002746917 0.000569418 -0.001517385 -0.003307510 0.000005556 -0.002728456 -0.004781525 0.001244827 -0.002611800 0.002235060 0.000713232 -0.005452974 -0.003738044 0.000412543 0.006557828 -0.002770888 0.002815703 0.004235514 -0.000412023 -0.000876521 -0.000064852 0.001422615 -0.005619724 -0.000084848 0.004340529 0.103236240 0.019677801 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1771.99330176176 -1771.99331141352 -0.000009651760 -1771.99330825858 0.000003154939 -1771.99331172261 -0.000003464022 -1771.99331179458 -0.000000071975 -1771.99331180154 -0.000000006956 -1771.99331180197 -0.000000000433 -1771.99331180198 -0.000000000007 -1771.99331180197 0.000000000005 -1771.99331180 9 1.764889105956e+03 -8.437264763197e+03 2.766508742911e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285046 IEndB= 285046 NGot= 939524096 MDV= 939343603 LenX= 939343603 LenY= 939255546 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.113477 -76.520121 -18.812168 -18.806744 -18.767693 -18.761713 -18.760413 -14.056995 -13.985692 -10.018102 -10.017589 -9.941572 -9.939319 -9.930563 -9.930352 -9.929207 -9.923060 -9.910964 -9.904508 -9.902841 -9.902341 -9.899414 -9.898917 -7.713689 -6.490109 -5.737420 -5.732423 -5.722522 -4.706674 -4.706493 -4.705397 -0.989100 -0.981656 -0.962500 -0.945244 -0.898386 -0.880586 -0.828383 -0.779232 -0.739678 -0.728439 -0.702690 -0.693280 -0.665475 -0.637015 -0.610832 -0.599075 -0.578490 -0.561643 -0.560401 -0.547523 -0.532122 -0.512847 -0.509520 -0.482451 -0.456440 -0.451347 -0.441653 -0.434953 -0.431565 -0.419350 -0.416901 -0.408486 -0.404667 -0.398530 -0.391699 -0.386328 -0.382873 -0.371689 -0.364995 -0.359680 -0.356382 -0.352757 -0.348487 -0.342511 -0.339181 -0.334845 -0.328481 -0.327099 -0.320616 -0.316818 -0.316667 -0.309398 -0.302438 -0.299969 -0.292011 -0.290222 -0.287775 -0.283746 -0.275088 -0.264296 -0.256815 -0.241605 -0.232487 -0.228854 -0.214087 -0.175055 -0.106977 -0.071447 -0.029076 -0.023152 -0.018485 -0.000367 0.049990 0.062967 0.066061 0.070670 0.071360 0.078266 0.082965 0.085884 0.093858 0.097666 0.102236 0.106042 0.113492 0.115425 0.116910 0.125117 0.131792 0.134273 0.143381 0.150624 0.152508 0.154410 0.160024 0.161588 0.167568 0.169982 0.174093 0.182417 0.185493 0.188294 0.192056 0.194733 0.196651 0.201738 0.212232 0.214277 0.216818 0.223281 0.224526 0.226653 0.237263 0.242340 0.252398 0.262358 0.268705 0.272996 0.284756 0.289278 0.291411 0.299688 0.301337 0.307715 0.315873 0.318943 0.324219 0.328504 0.337253 0.345450 0.353940 0.358361 0.364270 0.370361 0.371854 0.387459 0.397850 0.403951 0.410612 0.413996 0.416597 0.429514 0.431951 0.435880 0.438669 0.445590 0.453746 0.469078 0.474518 0.480051 0.482906 0.485528 0.499313 0.501522 0.511063 0.519183 0.525906 0.534402 0.538224 0.552035 0.564085 0.581407 0.599669 0.605860 0.613035 0.618604 0.635100 0.643412 0.667508 0.677851 0.688449 0.701232 0.703646 0.716686 0.730073 0.732933 0.747442 0.764848 0.780904 0.786441 0.792992 0.800986 0.808202 0.823472 0.831791 0.846940 0.851074 0.862166 0.872466 0.887406 0.897502 0.909121 0.929300 0.954573 0.963220 0.973535 0.975630 0.984677 0.988246 0.994388 1.005120 1.009169 1.023911 1.030448 1.050396 1.056200 1.080688 1.093219 1.097823 1.110344 1.120291 1.133648 1.143795 1.147738 1.159225 1.164999 1.175537 1.188851 1.208823 1.215175 1.237720 1.260752 1.292703 1.307579 1.359212 1.369524 1.371082 1.441526 1.475673 1.521901 1.572678 1.590785 1.691566 1.716086 4.569900 4.607848 4.668584 5.108639 5.126029 5.177168 6.111463 7.356151 22.380868 22.468530 22.486447 22.511170 22.525227 22.572121 22.608559 22.610145 22.618953 22.640609 22.661779 22.662797 22.670225 22.683550 31.495526 31.507369 41.353813 41.404278 41.471780 41.544084 41.554779 166.448900 191.588102 121.096151 106.133216 29.118482 29.118119 29.119278 29.117067 29.116931 22.043743 22.049011 15.956474 15.956072 15.958001 15.956781 15.956476 15.956140 15.958790 15.959170 15.957777 15.957796 15.957592 15.958224 15.958252 15.957566 18.393662 15.608157 17.453554 17.461101 17.474792 14.676316 14.672104 14.676364 2.553294 2.368754 2.654279 2.776722 2.845278 2.231116 1.736810 1.376888 1.638560 1.551431 1.506064 1.471148 1.705583 1.808475 1.858066 1.925194 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166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 0.74114 1.22720 0.97947 1.00718 1.08893 0.89484 1.79758 1.80072 1.79442 0.21120 0.21073 0.21231 0.68540 0.72375 0.63280 0.60597 0.71628 0.65481 0.74233 1.22721 0.95486 1.02720 1.04413 0.39379 1.82760 1.82876 1.83134 0.16616 0.16592 0.16435 0.52736 0.53880 0.57910 0.26789 0.35520 0.29270 1.13253 0.85914 0.97689 0.85285 1.23437 1.03483 1.10553 0.40070 0.28978 0.31919 1.13253 0.85915 0.97708 0.85057 1.24256 1.09013 1.04238 0.38920 0.35488 0.26845 1.13241 0.85947 0.94236 0.95308 1.18809 1.00329 1.23542 0.47848 0.32135 0.53805 1.13240 0.85950 0.93928 0.95194 1.01902 1.15950 1.24761 0.38367 0.47167 0.51822 1.13275 0.85905 0.96787 1.00990 1.13640 1.17521 0.98832 0.46498 0.49369 0.36276 1.15928 0.83089 0.83169 0.69933 0.99907 1.05270 1.02097 0.15406 0.25212 0.15683 1.15934 0.83104 0.83141 0.75771 0.89409 1.18290 0.97099 0.08266 0.43939 0.14252 1.17429 0.81403 0.71971 0.64005 0.89291 0.87751 0.86524 0.16744 0.08193 0.01647 1.17428 0.81402 0.71866 0.63501 0.86728 0.90557 0.86567 0.07980 0.10370 0.05772 1.17431 0.81420 0.72391 0.64319 0.90363 0.85755 0.89045 0.16444 0.08531 0.17700 1.17428 0.81424 0.72198 0.65128 0.90638 0.84290 0.91494 0.18427 0.06408 0.16478 1.17429 0.81426 0.72278 0.63071 0.89677 0.87667 0.88324 0.16259 0.10741 0.10854 1.17429 0.81427 0.72271 0.63097 0.91710 0.88871 0.85114 0.20709 0.14739 0.04795 1.17459 0.81395 0.79363 0.27308 0.86136 0.80763 0.79828 0.12058 0.11781 0.10617 1.17460 0.81400 0.79273 0.28204 0.89030 0.76745 0.80733 0.10170 0.13482 0.11108 1.17430 0.81423 0.73345 0.64640 0.76226 0.92446 0.95591 0.02142 0.16190 0.18140 1.17428 0.81423 0.72487 0.61852 0.85258 0.89864 0.91135 0.04178 0.15644 0.16638 1.17429 0.81422 0.72319 0.62605 0.85376 0.90340 0.90373 0.06612 0.16400 0.15114 1.17435 0.81425 0.73154 0.62480 0.79653 0.89961 0.92552 0.03103 0.17241 0.21100 1.17435 0.81427 0.73413 0.60145 0.82006 0.89010 0.91741 -0.00201 0.14556 0.18207 1.17442 0.81409 0.72325 0.80632 0.78631 0.89966 0.92823 0.11288 0.21273 0.25465 0.51347 0.21899 0.50981 0.22554 0.51383 0.24866 0.51300 0.28164 0.50988 0.24983 0.51423 0.28248 0.51317 0.29308 0.51402 0.27678 0.51288 0.27927 0.51476 0.27218 0.50958 0.25213 0.50919 0.25004 0.51244 0.26964 0.51256 0.27088 0.51144 0.26824 0.51276 0.29849 0.51311 0.29787 0.51595 0.26934 0.50466 0.23903 0.51118 0.26077 0.51402 0.26488 0.50615 0.20296 0.50426 0.20189 0.46569 0.12960 0.46855 0.13618 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 S P O O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H 0.015262 1.065299 -0.205808 -0.206919 -0.652004 -0.682813 -0.590932 -0.156938 -0.292051 -0.249581 -0.221719 -0.433981 -0.439122 -0.377260 -0.401632 0.132911 0.123957 -0.375729 -0.359084 -0.379899 -0.381042 -0.277401 -0.712529 0.267538 0.264648 0.237507 0.205361 0.240293 0.203293 0.193758 0.209200 0.207857 0.213064 0.238289 0.240765 0.217922 0.216559 0.220315 0.188752 0.189017 0.214710 0.256314 0.228044 0.221093 0.290883 0.293856 0.404711 0.395264 0.00000 -3.71638343e-01 2.98269234e-01 1.35068580e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9446 0.7581 0.0343 1.2117 -116.3558 -154.5153 -167.3832 -9.8600 -8.5468 8.8994 29.7290 -8.4305 -21.2984 -9.8600 -8.5468 8.8994 -211.8418 19.3133 -4.9840 -49.1260 13.1209 -102.3028 -109.8079 -13.4100 -28.9471 -36.3803 -22447.8135 -1547.0300 -1295.6092 -93.1523 -1272.4710 211.6182 73.1137 -337.0937 94.6322 -4365.0807 -4987.5528 -493.1194 108.9042 -91.6198 -18.2679 0 -1771.9933118 5.136E-9 2.192E-5 22.1027531,-6.2679062,-15.8348469,-7.3306649,-6.3543687,6.6164493 C01 [X(C14H25N2O5P1S1)] -0.3716383 0.2982692 0.0135069 @ -0.000020109 -0.000003469 0.000023700 -0.000038041 -0.000007594 -0.000149041 0.000011234 -0.000036460 0.000040254 0.000016081 0.000022092 -0.000045269 0.000009734 0.000018692 0.000043652 -0.000000971 0.000010475 0.000023021 0.000042246 -0.000008731 0.000108821 -0.000006702 0.000015914 -0.000013834 0.000011808 0.000041995 0.000002856 0.000009165 0.000014848 0.000011432 0.000001795 -0.000017461 -0.000002678 0.000006759 0.000000005 -0.000001776 0.000000304 0.000005087 -0.000001441 -0.000011980 -0.000007177 -0.000010328 0.000004310 -0.000005338 0.000006474 -0.000013136 0.000032192 -0.000063710 -0.000007595 -0.000011779 0.000080822 -0.000004585 0.000000547 -0.000007350 -0.000000887 0.000015202 -0.000008244 -0.000001678 -0.000006427 -0.000012703 0.000010493 -0.000007029 -0.000011289 -0.000035766 -0.000021314 -0.000013481 0.000021216 -0.000030284 -0.000010315 -0.000004340 -0.000008143 -0.000002989 -0.000009633 -0.000001859 -0.000004907 -0.000004004 -0.000002042 -0.000002311 -0.000000901 -0.000002091 0.000002701 0.000003132 0.000001223 0.000001136 0.000001479 -0.000001599 0.000000314 0.000001719 0.000000612 0.000003048 0.000002230 -0.000002572 0.000000664 0.000001261 -0.000001250 -0.000000159 0.000001141 -0.000001878 0.000004807 0.000002727 -0.000009308 -0.000002276 0.000000461 -0.000004308 0.000009962 0.000000418 -0.000004876 0.000001302 -0.000000419 0.000001335 0.000002503 -0.000000403 -0.000000710 -0.000004667 -0.000002091 0.000001015 0.000003759 -0.000000732 -0.000001565 0.000004677 0.000001140 -0.000002043 0.000001415 -0.000007048 -0.000001400 0.000018543 0.000007672 -0.000000334 0.000001953 -0.000001772 0.000005157 0.000005215 -0.000005420 0.000005653 -0.000002652 -0.000005203 0.000003199 -0.000002300 0.000013335 0.000002036 -0.000012337 0.000001557 0.000011762 -0.000016977 339.19896099999977 AuxInfo=1/0/N:14,15,20,19,12,13,21,22,18,23,10,11,16,17,9,8,3,4,5,6,7,2,1/E:(1,2)(5,6)(11,12)(13,14)(17,18)(19,20)/CRV:13.3,14.3,17.1,18.1,21.1,22.4/rA:48SP4O1O1OOO1NNCCCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s2;s2;s2;;;;s10;s10;s11;s12;s13s14;s3s8s10;s4s8s11;s8;s18;s19;s9s20;s9;s1s22;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s18;s19;s19;s20;s20;s21;s21;s9;s22;s22;s23;s23;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000208170 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C14H25N2O5PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 339.19896099999977 0 1 AuxInfo=1/0/N:14,15,20,19,12,13,21,22,18,23,10,11,16,17,9,8,3,4,5,6,7,2,1/E:(1,2)(5,6)(11,12)(13,14)(17,18)(19,20)/CRV:13.3,14.3,17.1,18.1,21.1,22.4/rA:48SP4O1O1OOO1NNCCCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s2;s2;s2;;;;s10;s10;s11;s12;s13s14;s3s8s10;s4s8s11;s8;s18;s19;s9s20;s9;s1s22;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s18;s19;s19;s20;s20;s21;s21;s9;s22;s22;s23;s23;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28834.inp" -scrdir="/scratch/" chk=000208170-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 000208170 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 32 31 16 16 16 16 16 14 14 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 31.9720718 30.9737634 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000515 0.000085 0.090554 0.024967 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.870183e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2133.8735702465 296 676 296 97 97 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 339.19896099999977 AuxInfo=1/0/N:14,15,20,19,12,13,21,22,18,23,10,11,16,17,9,8,3,4,5,6,7,2,1/E:(1,2)(5,6)(11,12)(13,14)(17,18)(19,20)/CRV:13.3,14.3,17.1,18.1,21.1,22.4/rA:48SP4O1O1OOO1NNCCCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s2;s2;s2;;;;s10;s10;s11;s12;s13s14;s3s8s10;s4s8s11;s8;s18;s19;s9s20;s9;s1s22;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s18;s19;s19;s20;s20;s21;s21;s9;s22;s22;s23;s23;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.264472 0.000000 10.735741 11.729498 0.000000 11.077410 11.149449 4.686522 0.000000 3.134863 1.717878 12.053186 11.320641 0.000000 3.259425 1.740037 13.410239 12.841677 2.562724 0.000000 3.261608 1.592641 11.214817 10.219339 2.848507 2.808390 0.000000 10.393517 10.941555 2.364892 2.365423 11.227895 12.654552 10.198770 0.000000 4.176311 4.828419 6.979400 7.035237 5.513212 6.478032 4.318089 6.325815 0.000000 12.208922 12.880207 2.514860 3.645309 12.982345 14.612232 12.278066 2.379605 8.337306 0.000000 12.517706 12.929373 3.647901 2.518210 13.036995 14.658152 12.175072 2.379562 8.512919 1.558861 0.000000 11.964836 12.665767 3.202580 4.341220 12.578194 14.399027 12.219081 3.270887 8.358247 1.563501 2.610152 0.000000 13.333033 13.591086 5.025933 3.072724 13.535907 15.318827 12.851301 3.726685 9.439361 2.652616 1.544550 3.017650 0.000000 13.026585 13.566517 4.697978 4.756713 13.340600 15.298544 13.107628 4.392276 9.482153 2.578775 2.976328 1.543430 2.542282 0.000000 12.993937 13.283596 5.303076 3.829998 13.053284 15.010906 12.693346 4.259550 9.342334 3.024779 2.581816 2.531804 1.544830 1.545320 0.000000 11.016396 11.787034 1.255179 3.553206 12.034805 13.499831 11.176637 1.418795 7.101279 1.535218 2.430220 2.503725 3.826172 3.863383 4.216995 0.000000 11.225734 11.541165 3.553286 1.254887 11.722607 13.258095 10.719138 1.417304 7.160892 2.430957 1.539225 3.301807 2.600504 3.949065 3.369960 2.359496 0.000000 9.174633 9.724923 2.948602 2.952825 10.159291 11.411223 8.934978 1.473095 5.042421 3.799644 3.804276 4.521263 5.075643 5.709209 5.533265 2.548807 2.549443 0.000000 7.897121 8.473729 3.598135 3.647461 8.784317 10.189478 7.824419 2.507699 3.866760 4.509041 4.672016 4.729816 5.706406 5.895367 5.772693 3.357135 3.418418 1.545117 0.000000 6.634202 7.218823 4.754307 4.795148 7.741765 8.896741 6.517893 3.869450 2.488348 5.995637 6.120756 6.250392 7.172120 7.429849 7.272756 4.730675 4.775271 2.554095 1.543863 0.000000 5.349435 5.982169 5.781984 5.851791 6.356370 7.692031 5.505663 5.069488 1.480255 6.965751 7.177480 6.908058 8.062726 8.009789 7.899736 5.811058 5.886195 3.932877 2.562383 1.541099 0.000000 2.865543 3.663144 8.112747 8.224306 4.222813 5.319259 3.573241 7.567480 1.475503 9.432240 9.669085 9.262282 10.492663 10.323131 10.226310 8.266669 8.362613 6.374757 5.062847 3.845945 2.502866 0.000000 1.907763 3.103204 9.144359 9.465190 4.173428 4.502403 3.164530 8.729374 2.444346 10.672015 10.932376 10.597012 11.844797 11.728412 11.658730 9.409829 9.601000 7.436457 6.268744 4.895651 3.791608 1.537031 0.000000 13.092923 13.853056 2.799745 4.551176 13.991721 15.578129 13.260898 3.245924 9.237246 1.103131 2.224318 2.191781 3.177746 2.994389 3.662619 2.179162 3.342815 4.616840 5.446793 6.881664 7.898550 10.350528 11.539849 0.000000 13.190317 13.602552 3.963881 2.943695 13.813055 15.316299 12.771595 2.841727 9.102826 2.174161 1.111034 3.512670 2.161559 3.863385 3.493799 2.866936 2.110174 4.168702 5.297977 6.646286 7.844784 10.342553 11.529115 2.391427 0.000000 12.122984 13.001478 3.144313 5.341729 12.917074 14.718107 12.656601 3.933780 8.673498 2.182691 3.536931 1.104759 4.027666 2.205097 3.507522 2.868157 4.237379 5.069871 5.212679 6.662139 7.250328 9.519662 10.805957 2.405237 4.294778 0.000000 10.949675 11.609116 3.247441 4.031946 11.484424 13.341370 11.192303 3.003038 7.408928 2.196141 2.977087 1.109558 3.409433 2.163719 2.760252 2.572479 3.147088 4.021544 3.920105 5.420102 5.940193 8.252674 9.625378 3.080037 4.000348 1.777248 0.000000 13.350218 13.429705 5.730218 2.690725 13.380500 15.136712 12.598973 4.044899 9.440187 3.549198 2.163407 3.973992 1.106168 3.506098 2.194864 4.483166 2.696381 5.224724 5.858121 7.225344 8.123860 10.505888 11.852388 4.146424 2.579822 5.032671 4.162614 0.000000 14.385918 14.683022 5.539295 4.020948 14.636623 16.412200 13.938888 4.533897 10.470935 3.072529 2.167314 3.520731 1.107824 2.846433 2.170557 4.418240 3.494651 5.940233 6.685444 8.157319 9.095987 11.545116 12.880763 3.223189 2.350672 4.370385 4.162703 1.781166 0.000000 14.033728 14.619299 5.073431 5.406309 14.426144 16.353919 14.142059 4.998094 10.438321 2.845764 3.271286 2.189707 2.777555 1.109535 2.184860 4.302831 4.535080 6.400508 6.763749 8.305563 8.976121 11.324116 12.700564 2.849984 3.906393 2.554140 3.090741 3.818286 2.632539 0.000000 12.994073 13.552692 5.353600 5.549340 13.200396 15.266854 13.205726 5.182299 9.683335 3.530162 4.022340 2.176804 3.507417 1.106554 2.193664 4.651778 4.825828 6.383235 6.328964 7.820729 8.203489 10.385989 11.825392 3.946590 4.954284 2.520672 2.488869 4.359180 3.823650 1.780746 0.000000 12.051525 12.266032 5.301309 3.430552 11.995235 13.985844 11.689406 4.016813 8.480164 3.367815 2.913862 2.756881 2.188087 2.178730 1.108932 4.225082 3.173260 5.093275 5.099231 6.542293 7.046682 9.304220 10.763523 4.230647 3.944869 3.771805 2.520111 2.490501 3.087901 3.097270 2.535411 0.000000 13.815312 14.009881 6.388286 4.632806 13.686402 15.722153 13.426623 5.332671 10.252883 4.053842 3.522870 3.499977 2.177394 2.195240 1.106155 5.310373 4.344403 6.585371 6.785906 8.258864 8.817381 11.079655 12.540599 4.560121 4.297498 4.366372 3.754177 2.554758 2.450597 2.546574 2.516676 1.778459 0.000000 9.363855 9.693755 3.925032 2.620217 10.194138 11.351273 8.746643 2.088066 5.188089 4.445714 4.073711 5.282064 5.246202 6.304275 5.878900 3.380715 2.651714 1.104851 2.187860 2.808210 4.242885 6.575597 7.581685 5.255355 4.294230 5.953732 4.808649 5.171916 6.115369 6.979289 7.033123 5.414401 6.862854 0.000000 9.236396 9.979346 2.639454 3.914086 10.542527 11.625943 9.225610 2.089331 5.184037 4.136517 4.388415 4.975023 5.800247 6.302281 6.316762 2.681303 3.359172 1.105115 2.187171 2.805839 4.236710 6.550560 7.452503 4.758038 4.586930 5.333531 4.597295 6.050972 6.555151 6.892574 6.994593 5.984526 7.398289 1.802882 0.000000 8.087213 8.428580 4.249484 3.188700 8.570001 10.161871 7.756838 2.746254 4.173682 4.574348 4.508685 4.617131 5.283214 5.551076 5.221758 3.734431 3.210846 2.174381 1.107411 2.185227 2.808302 5.228980 6.568194 5.616092 5.260004 5.258884 3.706809 5.317098 6.337089 6.504482 5.920639 4.408811 6.152984 2.520716 3.093594 0.000000 7.940964 8.752990 3.113915 4.306879 8.978619 10.465352 8.288679 2.747530 4.168945 4.277874 4.792885 4.266946 5.829696 5.550002 5.707102 3.122005 3.811403 2.174479 1.107461 2.182441 2.799800 5.198212 6.420172 5.158466 5.499572 4.552899 3.432334 6.168915 6.759321 6.413170 5.876612 5.088294 6.740995 3.094082 2.519274 1.786839 0.000000 6.676966 7.512625 4.603592 5.454233 8.200488 9.124608 6.860817 4.168177 2.707306 6.250067 6.529836 6.622828 7.731515 7.930731 7.916312 4.836604 5.275002 2.795176 2.191040 1.107271 2.164491 4.086294 4.870267 7.014712 6.945143 6.904069 5.893645 7.868388 8.647251 8.728527 8.363113 7.285082 8.951224 3.149477 2.591812 3.105569 2.543684 0.000000 6.858824 7.142873 5.423932 4.613741 7.759509 8.786268 6.220772 4.155424 2.723448 6.443318 6.312111 6.839928 7.316458 7.918011 7.561528 5.239907 4.847810 2.784684 2.180153 1.110770 2.177006 4.132786 5.073412 7.344473 6.745694 7.374744 6.044181 7.209481 8.309376 8.782152 8.380692 6.816086 8.505197 2.581405 3.143854 2.530272 3.097226 1.781068 0.000000 5.634385 5.939413 6.176683 5.568781 6.064517 7.678936 5.444321 5.171051 2.173993 6.973798 7.047384 6.784337 7.740964 7.712832 7.467350 6.006794 5.750163 4.210116 2.765212 2.181540 1.119063 2.827265 4.284895 7.982846 7.801341 7.232696 5.750480 7.721737 8.815461 8.737602 7.839284 6.523745 8.300999 4.428846 4.761435 2.548136 3.086872 3.089448 2.551823 0.000000 5.369975 6.340732 5.512576 6.320702 6.603361 8.021049 6.119125 5.221316 2.103410 6.854556 7.295437 6.642114 8.195531 7.806706 7.901831 5.706451 6.158980 4.238244 2.815287 2.175428 1.108047 2.723846 3.985859 7.735697 8.016663 6.829995 5.675024 8.395925 9.194685 8.760753 7.909352 7.090282 8.834753 4.790069 4.423747 3.176035 2.597717 2.496288 3.091192 1.787134 0.000000 4.507989 4.752579 7.391157 6.924173 5.584140 6.361592 3.918348 6.476405 1.029904 8.632575 8.637332 8.777538 9.548440 9.852128 9.568305 7.406974 7.201455 5.129689 4.128639 2.678347 2.090119 2.085064 2.746090 9.548406 9.159466 9.190490 7.850220 9.439264 10.585516 10.800578 10.124653 8.698859 10.458752 5.053449 5.321758 4.357634 4.663479 2.967699 2.473376 2.550297 2.977975 0.000000 2.999288 3.127479 8.710171 8.296783 3.414330 4.859826 3.007893 7.932547 2.179572 9.781367 9.897018 9.540338 10.582884 10.471261 10.254692 8.725782 8.566387 6.805307 5.448008 4.345581 2.960285 1.115917 2.182012 10.758040 10.616774 9.881110 8.487904 10.513031 11.664517 11.513220 10.487498 9.268711 11.032200 6.914793 7.137331 5.390396 5.671171 4.808083 4.481284 2.858410 3.328550 2.463759 0.000000 3.065025 4.265212 7.856806 8.410280 4.543109 5.854913 4.483668 7.558596 2.105267 9.221410 9.612345 8.911047 10.420820 9.985985 10.032103 8.093535 8.415443 6.482383 5.082655 4.075279 2.629870 1.105729 2.171859 10.112084 10.346458 9.065191 7.897435 10.536666 11.454302 10.983472 9.962497 9.130106 10.884930 6.855835 6.630458 5.275212 4.982241 4.273316 4.615409 2.964466 2.387199 2.975756 1.785833 0.000000 2.434141 4.062935 8.867458 9.695792 5.150115 5.284133 4.179006 8.710167 2.743629 10.606779 10.985660 10.581429 12.001328 11.808476 11.855001 9.271835 9.708516 7.405570 6.325994 4.953534 4.011777 2.194633 1.102294 11.402975 11.537820 10.699677 9.664970 12.087760 12.999070 12.733179 11.932282 11.023728 12.788441 7.638934 7.263251 6.794809 6.373522 4.689584 5.256265 4.728813 4.026881 3.188447 3.106615 2.495342 0.000000 2.469486 2.950363 9.545418 9.504783 4.316318 4.259196 2.553980 8.941487 2.708910 11.021129 11.151487 11.064662 12.071308 12.177933 11.994552 9.742315 9.748909 7.581648 6.537758 5.073780 4.170893 2.195449 1.103178 11.899930 11.683761 11.352646 10.108185 11.992464 13.111029 13.143954 12.346112 11.095563 12.871131 7.570840 7.610220 6.814484 6.857802 5.060923 5.014363 4.623268 4.608736 2.583380 2.574699 3.100056 1.802262 0.000000 3.979594 2.305004 12.968676 12.030433 0.993484 2.538578 3.320932 12.063174 6.433563 13.816861 13.814262 13.397912 14.252942 14.100587 13.756255 12.906947 12.493087 11.009898 9.649192 8.624663 7.266213 5.186734 5.092572 14.842350 14.594613 13.767352 12.298644 14.051132 15.357556 15.194727 13.941856 12.681564 14.343664 10.996859 11.429710 9.378511 9.878705 9.116878 8.581227 6.912713 7.551943 6.429649 4.337918 5.531921 6.069956 5.132338 0.000000 3.663204 2.342563 13.719697 13.165023 3.488290 0.990849 3.003697 12.963315 6.751240 15.000331 15.024113 14.878996 15.744806 15.824718 15.521915 13.833401 13.593415 11.663063 10.524594 9.157753 8.060322 5.719359 4.718835 15.947384 15.626159 15.204915 13.842834 15.545055 16.830367 16.863143 15.849850 14.515173 16.262917 11.552925 11.820268 10.559685 10.849061 9.308419 8.981865 8.135508 8.443026 6.544213 5.372276 6.345616 5.406645 4.300196 3.476246 0.000000 C14H25N2O5PS 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 0 339.19896099999977 AuxInfo=1/0/N:14,15,20,19,12,13,21,22,18,23,10,11,16,17,9,8,3,4,5,6,7,2,1/E:(1,2)(5,6)(11,12)(13,14)(17,18)(19,20)/CRV:13.3,14.3,17.1,18.1,21.1,22.4/rA:48SP4O1O1OOO1NNCCCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s2;s2;s2;;;;s10;s10;s11;s12;s13s14;s3s8s10;s4s8s11;s8;s18;s19;s9s20;s9;s1s22;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s18;s19;s19;s20;s20;s21;s21;s9;s22;s22;s23;s23;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5169120 0.0461929 0.0454007 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= 19306 NPrTT= 94951 LenC2= 13506 LenP2D= 40721. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 1.59D-03 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 276 276 276 276 276 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1771.17549343231 -1770.11743871641 1.058054715897 -1771.35223639923 -1.234797682817 -1771.60304511091 -0.250808711680 -1771.91660218809 -0.313557077180 -1771.97386429135 -0.057262103262 -1771.98943532736 -0.015571036011 -1771.99267977075 -0.003244443385 -1771.99298778610 -0.000308015353 -1771.99301522083 -0.000027434730 -1771.99329544072 -0.000280219891 -1771.99329054475 0.000004895972 -1771.99329754369 -0.000006998940 -1771.99329741858 0.000000125109 -1771.99329772600 -0.000000307418 -1771.99329776572 -0.000000039724 -1771.99329776620 -0.000000000480 -1771.99329776629 -0.000000000090 -1771.99329776626 0.000000000026 -1771.99329777 19 1.764889342696e+03 -8.437265068684e+03 2.766508857976e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285538 IEndB= 285538 NGot= 939524096 MDV= 939343111 LenX= 939343111 LenY= 939255054 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523316 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= 580000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.93D-14 1.00D-09 XBig12= 3.25D+02 8.19D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.93D-14 1.00D-09 XBig12= 1.22D+02 2.47D+00. 144 vectors produced by pass 2 Test12= 1.93D-14 1.00D-09 XBig12= 5.21D-01 9.32D-02. 144 vectors produced by pass 3 Test12= 1.93D-14 1.00D-09 XBig12= 3.07D-04 1.77D-03. 85 vectors produced by pass 4 Test12= 1.93D-14 1.00D-09 XBig12= 4.04D-08 1.62D-05. 7 vectors produced by pass 5 Test12= 1.93D-14 1.00D-09 XBig12= 2.92D-12 2.67D-07. 3 vectors produced by pass 6 Test12= 1.93D-14 1.00D-09 XBig12= 1.36D-15 3.49D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 671 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 273.836 4.728 204.978 -5.752 -13.980 190.627 378.351 22.855 401.365 2.954 -79.893 390.382 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5015.200S 2017-11-10T13:35:26.000+01:00 -88.11348 -76.52011 -18.81217 -18.80674 -18.76769 -18.76172 -18.76041 -14.05700 -13.98569 -10.01810 -10.01758 -9.94157 -9.93932 -9.93055 -9.93033 -9.92921 -9.92306 -9.91096 -9.90451 -9.90284 -9.90234 -9.89943 -9.89892 -7.71369 -6.49010 -5.73742 -5.73243 -5.72252 -4.70667 -4.70649 -4.70539 -0.98910 -0.98166 -0.96250 -0.94524 -0.89838 -0.88059 -0.82838 -0.77922 -0.73968 -0.72844 -0.70269 -0.69328 -0.66548 -0.63702 -0.61083 -0.59908 -0.57849 -0.56164 -0.56040 -0.54752 -0.53212 -0.51284 -0.50952 -0.48245 -0.45643 -0.45134 -0.44165 -0.43495 -0.43156 -0.41935 -0.41690 -0.40849 -0.40467 -0.39853 -0.39170 -0.38633 -0.38287 -0.37169 -0.36499 -0.35968 -0.35638 -0.35276 -0.34849 -0.34251 -0.33918 -0.33484 -0.32848 -0.32710 -0.32062 -0.31682 -0.31667 -0.30940 -0.30244 -0.29997 -0.29201 -0.29022 -0.28777 -0.28375 -0.27509 -0.26429 -0.25681 -0.24160 -0.23248 -0.22886 -0.21409 -0.17506 -0.10698 -0.07144 -0.02908 -0.02314 -0.01849 -0.00037 0.04999 0.06298 0.06606 0.07067 0.07136 0.07826 0.08297 0.08589 0.09385 0.09766 0.10224 0.10604 0.11349 0.11542 0.11690 0.12512 0.13179 0.13427 0.14338 0.15062 0.15251 0.15441 0.16002 0.16158 0.16757 0.16998 0.17409 0.18242 0.18549 0.18829 0.19205 0.19474 0.19664 0.20174 0.21223 0.21428 0.21682 0.22328 0.22453 0.22665 0.23726 0.24234 0.25240 0.26236 0.26870 0.27300 0.28475 0.28928 0.29141 0.29969 0.30134 0.30772 0.31587 0.31895 0.32422 0.32851 0.33725 0.34545 0.35395 0.35837 0.36428 0.37036 0.37185 0.38746 0.39786 0.40395 0.41062 0.41400 0.41660 0.42950 0.43194 0.43588 0.43868 0.44559 0.45375 0.46907 0.47452 0.48005 0.48291 0.48553 0.49931 0.50153 0.51106 0.51919 0.52589 0.53438 0.53823 0.55205 0.56409 0.58139 0.59967 0.60585 0.61304 0.61862 0.63509 0.64341 0.66750 0.67785 0.68846 0.70125 0.70364 0.71669 0.73009 0.73292 0.74745 0.76486 0.78091 0.78643 0.79299 0.80099 0.80822 0.82348 0.83180 0.84693 0.85108 0.86217 0.87247 0.88742 0.89750 0.90912 0.92930 0.95457 0.96322 0.97352 0.97563 0.98469 0.98825 0.99439 1.00512 1.00917 1.02392 1.03045 1.05040 1.05621 1.08069 1.09322 1.09783 1.11035 1.12029 1.13365 1.14380 1.14773 1.15922 1.16499 1.17553 1.18885 1.20883 1.21517 1.23774 1.26075 1.29270 1.30757 1.35922 1.36953 1.37108 1.44153 1.47567 1.52189 1.57266 1.59078 1.69155 1.71609 4.56990 4.60784 4.66859 5.10863 5.12599 5.17714 6.11147 7.35614 22.38087 22.46853 22.48645 22.51117 22.52523 22.57212 22.60856 22.61015 22.61896 22.64061 22.66177 22.66281 22.67023 22.68356 31.49552 31.50737 41.35382 41.40428 41.47179 41.54408 41.55478 166.44891 191.58810 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 S P O O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H 0.015187 1.065396 -0.205843 -0.206874 -0.652016 -0.682823 -0.590974 -0.157032 -0.292078 -0.249207 -0.221522 -0.434268 -0.439128 -0.377153 -0.401883 0.133082 0.123821 -0.375859 -0.359081 -0.379945 -0.380988 -0.277431 -0.712454 0.267431 0.264589 0.237534 0.205394 0.240269 0.203295 0.193721 0.209221 0.207929 0.213109 0.238332 0.240790 0.217933 0.216567 0.220332 0.188764 0.189019 0.214702 0.256315 0.228036 0.221087 0.290884 0.293843 0.404710 0.395265 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S P O O O O O N N C C C C C C C C C C C C C C 0.015187 1.065396 -0.205843 -0.206874 -0.247307 -0.287558 -0.590974 -0.157032 -0.035763 0.018224 0.043067 0.008660 0.004436 0.025789 0.019155 0.133082 0.123821 0.103264 0.075419 0.029150 0.022733 0.171693 -0.127726 0.00000 -3.72322008e-01 2.79190951e-01 1.04114005e-01 2.73836193e+02 4.72806087e+00 2.04978011e+02 -5.75223151e+00 -1.39799249e+01 1.90626508e+02 -5.9971 -0.0020 -0.0017 0.0008 0.6491 6.5562 11.3389 14.9042 19.2986 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.4904 14.4783 18.9212 24.5683 28.1988 44.1896 52.5018 79.9369 81.5489 89.7318 109.3344 112.6641 124.0850 134.3074 139.9606 146.7362 160.6949 194.9622 201.7607 223.7489 251.5766 253.1769 270.0965 274.2373 289.2261 297.5765 322.1753 332.4434 349.6530 357.7307 361.0480 410.6911 436.2410 439.3432 442.8369 479.6841 539.5527 563.5698 591.1518 620.9997 658.4648 679.2816 687.6441 691.1493 713.6280 723.4391 748.1437 759.0301 764.4386 784.9972 801.9453 830.7818 873.1461 881.1410 907.2303 918.6715 959.7748 976.1568 991.4329 998.0015 1011.5726 1012.9406 1030.6162 1047.2962 1060.0905 1061.2494 1064.0442 1066.7740 1071.3949 1073.5666 1096.4078 1118.8636 1119.3675 1132.7699 1148.7512 1155.3122 1183.6648 1201.4731 1218.9094 1228.0754 1230.6378 1243.1831 1259.4453 1268.9525 1279.6138 1287.9234 1294.9053 1295.8032 1296.2127 1311.8554 1322.7570 1332.8773 1334.9644 1338.6713 1343.8719 1345.5489 1352.5760 1359.2621 1376.0154 1389.1042 1421.7461 1447.7746 1459.3056 1461.4546 1464.5453 1468.5569 1470.7665 1474.9077 1476.4718 1479.8648 1494.9426 1625.7196 1689.2688 2866.2604 2902.0135 2961.6354 2962.7838 2972.3677 2976.0173 2978.3337 2984.6677 2989.3639 3000.1227 3013.8231 3025.2714 3032.6476 3038.7847 3038.8456 3040.9243 3044.1970 3050.3152 3052.6053 3062.9026 3083.7394 3116.7419 3433.9031 3563.0319 3597.7636 6.2789 5.8009 5.3635 6.2686 6.2498 4.9108 3.7902 2.5913 3.9187 2.5178 3.7621 2.4719 4.3686 2.1487 3.2776 2.5817 4.5276 3.8765 2.8449 3.1593 2.8544 2.9169 2.8053 2.7283 4.8818 5.6086 2.2282 3.1039 4.8334 2.6389 2.9288 4.6708 3.6363 11.4899 2.7754 3.9696 3.0308 3.9526 5.9512 3.8769 5.7111 8.2710 4.7019 1.3865 9.5133 2.9943 1.1844 3.2438 1.1746 1.3056 2.1392 2.1468 2.4399 2.0013 1.4576 1.8342 2.2159 2.3534 1.7181 2.1441 2.7273 1.6427 2.0410 3.4169 2.4381 2.0998 2.6544 2.0931 1.9967 2.2777 2.8430 1.2525 1.3431 1.9191 3.4519 2.2254 1.3545 1.7103 1.3837 1.5868 1.4435 1.2186 1.3765 1.3252 1.2030 1.0946 1.4733 1.3430 1.1136 1.7015 1.4024 1.8851 1.4581 1.3359 1.6464 1.4556 1.4570 1.4541 1.5442 1.4177 1.0952 1.0970 1.2110 1.0838 1.0855 1.0692 1.0840 1.0873 1.0906 1.0898 1.0887 11.7671 11.2250 1.0706 1.0701 1.0794 1.0635 1.0669 1.0616 1.0620 1.0598 1.0653 1.0851 1.0580 1.0992 1.0646 1.0838 1.0968 1.0966 1.0918 1.1035 1.1024 1.0957 1.1063 1.1074 1.0742 1.0657 1.0664 0.0004 0.0007 0.0011 0.0022 0.0029 0.0056 0.0062 0.0098 0.0154 0.0119 0.0265 0.0185 0.0396 0.0228 0.0378 0.0328 0.0689 0.0868 0.0682 0.0932 0.1064 0.1102 0.1206 0.1209 0.2406 0.2926 0.1363 0.2021 0.3482 0.1990 0.2249 0.4642 0.4077 1.3067 0.3207 0.5382 0.5199 0.7396 1.2253 0.8809 1.4589 2.2486 1.3099 0.3902 2.8545 0.9233 0.3906 1.1011 0.4044 0.4740 0.8106 0.8730 1.0959 0.9155 0.7068 0.9120 1.2027 1.3212 0.9950 1.2582 1.6443 0.9930 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