Gaussian 09 GINC-KIMIK2034 CBGUSER 000259609 EM64L-G09RevD.01 20-Feb-2018 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 390.2411999999997 0 1 AuxInfo=1/0/N:20,21,30,28,29,12,26,27,11,13,16,23,22,17,24,15,10,25,19,14,18,9,8,7,5,6,4,1,3,2/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,15.3,18.3,19.3,20.3,21.3,26.1,27.1,28.1,29.1/rA:59O1OO1O1OO1NNNCCCCC3CCCC3C3CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s10;s11;s7s12;s1s8s10;s8;s15;s16;s2s3s7;s4s9s15;s17;s17;s2;s9;s22;s5s6s23;s24;s24;s26;s27;s28s29;s10;s11;s11;s12;s12;s13;s13;s15;s16;s16;s8;s17;s20;s20;s20;s21;s21;s21;s9;s22;s22;s23;s23;s26;s27;s28;s29;s30;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4869.inp" -scrdir="/scratch/" chk=000259609.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 000259609 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 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 1 2 2 3 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 15 15 15 16 16 16 17 17 17 20 20 20 21 21 21 22 22 22 23 23 23 24 24 26 26 27 27 28 28 29 29 30 14 18 22 18 19 25 59 25 10 13 18 14 15 41 19 23 49 11 14 31 12 32 33 13 34 35 36 37 16 19 38 17 39 40 20 21 42 43 44 45 46 47 48 24 50 51 25 52 53 26 27 28 54 29 55 30 56 30 57 58 1.2175 1.3893 1.4715 1.2148 1.219 1.3763 0.9963 1.2044 1.478 1.4968 1.3896 1.3987 1.4762 1.0181 1.3986 1.4704 1.0192 1.5464 1.5474 1.1209 1.5436 1.1034 1.1061 1.5408 1.1035 1.1049 1.1105 1.1113 1.5378 1.5454 1.1307 1.5449 1.1078 1.1088 1.5313 1.5342 1.1209 1.0937 1.0959 1.1022 1.0948 1.102 1.0949 1.4999 1.1086 1.1045 1.5155 1.1192 1.1282 1.4027 1.4022 1.3976 1.0886 1.3969 1.0918 1.3989 1.0888 1.3982 1.0953 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A99 A100 A101 A102 A103 A104 A105 A106 A107 18 25 10 10 13 14 14 15 19 19 23 7 7 7 11 11 14 10 10 10 12 12 32 11 11 11 13 13 34 7 7 7 12 12 36 1 1 8 8 8 8 16 16 19 15 15 15 17 17 39 16 16 16 20 20 21 2 2 3 4 4 9 17 17 17 43 43 44 17 17 17 46 46 47 2 2 2 24 24 50 9 9 9 25 25 52 22 22 26 5 5 6 24 24 28 24 24 29 26 26 30 27 27 30 28 28 29 2 5 7 7 7 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 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 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 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 22 59 13 18 18 15 41 41 23 49 49 11 14 31 14 31 31 12 32 33 32 33 33 13 34 35 34 35 35 12 36 37 36 37 37 8 10 10 16 19 38 19 38 38 17 39 40 39 40 40 20 21 42 21 42 42 3 7 7 9 15 15 43 44 45 44 45 45 46 47 48 47 48 48 24 50 51 50 51 51 25 52 53 52 53 53 26 27 27 6 23 23 28 54 54 29 55 55 30 56 56 30 57 57 29 58 58 114.0034 112.7776 111.2265 124.8478 120.741 120.521 123.2436 116.1114 119.8724 122.3775 115.7069 102.927 111.8209 108.9786 109.8473 113.4346 109.7109 105.9487 112.7684 109.8143 111.4173 110.5279 106.4166 106.9641 110.8524 110.7208 111.2249 110.5738 106.5563 104.4979 108.6129 110.9468 112.9012 112.0469 107.8012 120.6699 125.2088 114.1112 112.6322 106.6454 108.2106 108.7002 109.5607 111.0812 112.5545 109.2438 110.1293 109.7252 109.2539 105.7051 111.8418 109.552 108.0123 110.7447 108.3063 108.2705 123.0896 110.1343 126.5235 121.1874 123.6051 115.1326 112.2828 111.4018 111.2893 107.0757 107.8591 106.6499 112.0169 110.493 111.9189 107.3809 107.6725 107.1162 105.01 108.3256 106.9916 112.6132 114.1233 109.3878 112.8242 109.9464 110.0485 108.658 108.8576 106.2825 119.8986 120.1011 119.9873 120.3969 110.8451 128.7278 119.8297 120.3512 119.8191 119.865 119.4748 120.6583 120.1879 119.8266 119.9853 120.2143 119.749 120.0362 119.9125 119.9898 120.0977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 22 22 18 18 18 59 59 13 13 13 18 18 18 10 10 10 18 18 18 10 10 13 13 15 15 41 41 14 14 14 41 41 41 23 23 49 49 19 19 19 49 49 49 7 7 7 14 14 14 31 31 31 7 7 11 11 31 31 10 10 10 32 32 32 33 33 33 11 11 11 34 34 34 35 35 35 8 8 8 19 19 19 38 38 38 8 8 16 16 38 38 15 15 15 39 39 39 40 40 40 16 16 16 21 21 21 42 42 42 16 16 16 20 20 20 42 42 42 2 2 50 50 51 51 9 9 52 52 53 53 22 22 27 27 22 22 26 26 24 24 54 54 24 24 55 55 26 26 56 56 27 27 57 57 2 2 2 2 2 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 18 18 22 22 22 25 25 10 10 10 10 10 10 13 13 13 13 13 13 18 18 18 18 14 14 14 14 15 15 15 15 15 15 19 19 19 19 23 23 23 23 23 23 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 30 3 7 24 50 51 6 23 11 14 31 11 14 31 12 36 37 12 36 37 2 3 2 3 1 10 1 10 16 19 38 16 19 38 4 15 4 15 25 52 53 25 52 53 12 32 33 12 32 33 12 32 33 1 8 1 8 1 8 13 34 35 13 34 35 13 34 35 7 36 37 7 36 37 7 36 37 17 39 40 17 39 40 17 39 40 4 9 4 9 4 9 20 21 42 20 21 42 20 21 42 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 26 27 26 27 26 27 5 6 5 6 5 6 28 54 28 54 29 55 29 55 30 56 30 56 30 57 30 57 29 58 29 58 28 58 28 58 4.4924 -170.0712 -170.3629 -49.821 68.0101 2.1448 -179.6833 -29.2005 88.6475 -149.8934 170.979 -71.173 50.2861 19.155 139.8995 -101.7843 179.9236 -59.3319 58.9842 -14.6672 171.0013 -172.6966 12.9718 -4.625 174.2815 179.5825 -1.511 118.2816 -122.5612 -2.9853 -65.6368 53.5204 173.0962 6.9206 -176.1169 169.9609 -13.0766 113.5466 -124.9883 -8.2482 -50.586 70.8792 -172.3808 27.172 149.3002 -92.2092 -92.0572 30.071 148.5616 144.7631 -93.1087 25.3819 -7.2369 173.9143 106.386 -72.4628 -128.2723 52.8789 -16.4731 -137.8875 104.0711 -139.4602 99.1254 -18.9161 102.4381 -18.9764 -137.0178 -0.7599 -118.6069 119.446 120.4189 2.5718 -119.3753 -121.3977 120.7553 -1.1918 -62.4769 175.377 59.6992 179.569 57.4229 -58.2549 58.0177 -64.1284 -179.8062 -32.7087 150.4113 88.9749 -87.9051 -150.4077 32.7123 -57.7542 179.0641 61.334 64.1194 -59.0622 -176.7924 179.5764 56.3948 -61.3354 -54.2536 -174.3489 66.7692 68.2501 -51.8452 -170.7271 -173.1678 66.7369 -52.145 68.3334 -171.9888 -52.7097 -55.4942 64.1837 -176.5372 -174.098 -54.4202 64.859 -129.0059 52.3057 113.3278 -65.3605 -12.1609 169.1508 27.864 -154.1573 -94.3282 83.6505 150.3286 -31.6928 -178.0476 1.899 0.6422 -179.4112 178.4144 -2.0835 -0.2727 179.2293 -0.5064 179.6494 179.5467 -0.2975 -0.2347 179.5057 -179.7308 0.0097 0.0007 -179.9334 179.8446 -0.0894 0.3715 -179.6945 -179.3682 0.5658 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 331 354 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 59 59 59 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= 28441 NPrTT= 144633 LenC2= 23015 LenP2D= 68178. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 358 RedAO= T EigKep= 8.85D-04 NBF= 358 NBsUse= 358 1.00D-06 EigRej= -1.00D+00 NBFU= 358 Using GEDIIS/GDIIS optimizer. local minimum Step number 72 out of a maximum of 331 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00145 0.00219 0.00289 0.00320 0.00362 0.00419 0.00475 0.00512 0.00596 0.00734 0.00803 0.00915 0.01053 0.01161 0.01528 0.01698 0.01782 0.01955 0.02004 0.02088 0.02114 0.02131 0.02131 0.02168 0.02177 0.02307 0.02559 0.02790 0.03051 0.03313 0.03544 0.03581 0.03742 0.04117 0.04319 0.04522 0.04706 0.04763 0.04854 0.04926 0.05044 0.05104 0.05171 0.05386 0.05442 0.05526 0.05576 0.05587 0.05700 0.05872 0.06028 0.06240 0.06340 0.06356 0.06764 0.06792 0.06880 0.07256 0.07371 0.07957 0.08206 0.08728 0.09087 0.09897 0.10413 0.11137 0.11873 0.12592 0.13258 0.14340 0.14952 0.15257 0.15669 0.15802 0.15930 0.15952 0.15961 0.15997 0.16027 0.16049 0.16081 0.16118 0.16178 0.16581 0.16824 0.17225 0.17440 0.18624 0.19438 0.19933 0.21348 0.21850 0.22055 0.22123 0.22686 0.22934 0.23606 0.24216 0.24337 0.24823 0.25174 0.25591 0.25784 0.25948 0.26146 0.26336 0.26593 0.27661 0.27811 0.28018 0.28278 0.28990 0.29311 0.29451 0.29651 0.30537 0.30763 0.31261 0.31388 0.31437 0.31588 0.31705 0.31972 0.32158 0.32460 0.32627 0.32789 0.32909 0.33021 0.33111 0.33178 0.33299 0.33327 0.33408 0.33516 0.33852 0.34077 0.34096 0.34174 0.34303 0.34470 0.34585 0.34655 0.35026 0.35071 0.35093 0.35628 0.36067 0.37273 0.38480 0.40952 0.42054 0.42877 0.43924 0.44518 0.44863 0.45722 0.46100 0.46192 0.46706 0.47125 0.48325 0.48553 0.50851 0.58914 0.79776 0.95868 0.97633 1.02141 1.71087 RFO step: Lambda=-1.09343056D-07. 1 2 0.00090445 0.00000029 0.00000018 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 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 A99 A100 A101 A102 A103 A104 A105 A106 A107 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 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 2.40655 2.69098 2.84962 2.38167 2.40565 2.65356 1.87917 2.35391 2.82368 2.81820 2.59095 2.59731 2.77604 1.94836 2.60148 2.76558 1.93215 2.91646 2.94830 2.08847 2.93104 2.07993 2.08860 2.92367 2.08327 2.08529 2.09115 2.08536 2.94398 2.91229 2.08832 2.93074 2.09868 2.09257 2.92511 2.92438 2.09701 2.09428 2.08993 2.08763 2.09339 2.08961 2.09030 2.86058 2.08370 2.08163 2.86788 2.09247 2.09375 2.68247 2.68130 2.67029 2.07223 2.66978 2.07012 2.67394 2.07075 2.67424 2.07078 2.07146 2.00989 1.92246 1.96271 2.20070 2.09643 2.14033 2.07085 2.07200 2.10544 2.12070 2.05622 1.79450 1.96321 1.90156 1.94690 1.97243 1.88536 1.80691 1.93817 1.91408 1.95632 1.93472 1.91156 1.81687 1.96815 1.90647 1.94889 1.92998 1.89282 1.80507 1.90951 1.92845 1.96246 1.97777 1.87976 2.15579 2.13633 1.99092 1.96166 1.89328 1.85504 1.90426 1.91928 1.93002 1.99920 1.88944 1.88763 1.90334 1.91203 1.86770 1.96019 1.90942 1.87998 1.93771 1.88896 1.88508 2.15587 1.93504 2.19224 2.12742 2.13491 2.02048 1.93157 1.92880 1.95208 1.87692 1.89803 1.87389 1.93405 1.93556 1.94294 1.87915 1.88491 1.88490 1.95912 1.87451 1.78643 1.94933 1.95504 1.93170 1.97822 1.93538 1.93513 1.88773 1.88554 1.83537 2.09894 2.10066 2.08356 2.14311 1.95457 2.18549 2.09804 2.09631 2.08842 2.10017 2.07888 2.10393 2.09776 2.08839 2.09703 2.09603 2.09191 2.09524 2.09078 2.09635 2.09606 0.00039 -3.13230 -1.51968 0.62947 2.66421 0.00543 -3.13237 -0.28090 1.81561 -2.37761 2.62842 -1.55826 0.53170 -0.12005 1.97453 -2.24195 -3.04490 -0.95032 1.11638 0.18969 -2.94277 3.08279 -0.04967 -0.00464 3.11892 3.13457 -0.02505 1.96968 -2.20642 -0.13067 -1.16953 0.93756 3.01331 -0.01192 3.10039 3.08505 -0.08583 -3.13994 -1.01287 1.01921 0.04467 2.17173 -2.07937 0.56346 2.66599 -1.50206 -1.54426 0.55826 2.67340 2.61055 -1.57011 0.54503 -1.99921 1.16019 0.00676 -3.11702 2.18464 -0.93915 -0.65055 -2.76607 1.41121 -2.74071 1.42696 -0.67895 1.40060 -0.71492 -2.82082 0.47172 -1.58628 2.56011 2.60004 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0.00012 -0.00011 0.00003 0.00001 0.00005 0.00000 0.00004 0.00010 -0.00006 -0.00004 0.00007 -0.00011 0.00004 0.00002 0.00002 -0.00004 0.00001 -0.00002 0.00001 0.00002 -0.00004 0.00002 0.00003 -0.00002 -0.00001 -0.00004 -0.00004 0.00008 0.00000 -0.00002 0.00047 0.00069 0.00058 0.00001 0.00010 -0.00046 -0.00046 -0.00047 0.00061 0.00061 0.00060 0.00034 0.00027 0.00023 -0.00071 -0.00078 -0.00083 -0.00092 -0.00094 0.00024 0.00022 0.00027 0.00037 0.00019 0.00029 -0.00043 -0.00042 -0.00038 -0.00035 -0.00033 -0.00030 -0.00016 -0.00010 0.00004 0.00010 0.00086 0.00086 0.00094 0.00067 0.00067 0.00075 0.00037 0.00038 0.00050 0.00045 0.00046 0.00058 0.00050 0.00051 0.00063 -0.00015 -0.00025 -0.00024 -0.00034 -0.00027 -0.00037 -0.00018 -0.00022 -0.00015 -0.00017 -0.00021 -0.00014 -0.00031 -0.00035 -0.00028 -0.00008 -0.00009 -0.00003 -0.00008 -0.00008 -0.00002 -0.00004 -0.00004 0.00002 -0.00017 -0.00011 -0.00010 -0.00008 -0.00002 -0.00002 -0.00020 -0.00014 -0.00013 -0.00009 -0.00016 -0.00012 -0.00018 -0.00007 -0.00013 -0.00027 -0.00022 -0.00019 -0.00034 -0.00029 -0.00026 -0.00035 -0.00030 -0.00027 0.00026 0.00030 0.00028 0.00024 0.00028 0.00026 0.00021 0.00025 0.00023 0.00006 0.00002 0.00003 0.00004 0.00000 0.00001 0.00003 -0.00001 0.00000 -0.00011 0.00014 -0.00016 0.00010 -0.00044 -0.00019 -0.00072 -0.00063 -0.00072 -0.00062 -0.00079 -0.00070 0.00036 0.00033 0.00011 0.00008 -0.00020 -0.00020 0.00005 0.00005 -0.00017 -0.00015 -0.00014 -0.00012 -0.00016 -0.00002 -0.00015 -0.00002 0.00006 0.00005 0.00005 0.00004 0.00010 0.00011 -0.00004 -0.00003 2.40653 2.69098 2.84995 2.38170 2.40562 2.65353 1.87916 2.35390 2.82356 2.81823 2.59087 2.59730 2.77618 1.94839 2.60151 2.76560 1.93214 2.91650 2.94839 2.08850 2.93109 2.07990 2.08860 2.92360 2.08327 2.08529 2.09117 2.08537 2.94387 2.91227 2.08832 2.93068 2.09869 2.09258 2.92515 2.92437 2.09701 2.09427 2.08994 2.08762 2.09340 2.08961 2.09030 2.86043 2.08369 2.08161 2.86783 2.09245 2.09377 2.68246 2.68135 2.67029 2.07223 2.66977 2.07014 2.67396 2.07076 2.67423 2.07078 2.07146 2.00982 1.92245 1.96270 2.20101 2.09635 2.14034 2.07095 2.07189 2.10541 2.12074 2.05621 1.79442 1.96315 1.90171 1.94696 1.97241 1.88530 1.80684 1.93818 1.91403 1.95636 1.93467 1.91168 1.81683 1.96815 1.90642 1.94895 1.93004 1.89279 1.80509 1.90953 1.92845 1.96238 1.97785 1.87971 2.15582 2.13635 1.99087 1.96166 1.89317 1.85504 1.90433 1.91924 1.93009 1.99918 1.88941 1.88768 1.90333 1.91206 1.86768 1.96024 1.90940 1.87997 1.93765 1.88900 1.88506 2.15596 1.93504 2.19215 2.12740 2.13489 2.02051 1.93157 1.92878 1.95206 1.87690 1.89806 1.87393 1.93405 1.93553 1.94300 1.87914 1.88490 1.88490 1.95934 1.87434 1.78606 1.94949 1.95505 1.93182 1.97811 1.93541 1.93514 1.88777 1.88554 1.83542 2.09905 2.10060 2.08352 2.14318 1.95447 2.18553 2.09806 2.09633 2.08838 2.10018 2.07886 2.10394 2.09777 2.08835 2.09705 2.09606 2.09189 2.09523 2.09074 2.09630 2.09614 0.00039 -3.13232 -1.51922 0.63016 2.66479 0.00544 -3.13227 -0.28136 1.81515 -2.37808 2.62903 -1.55765 0.53230 -0.11971 1.97481 -2.24172 -3.04562 -0.95110 1.11555 0.18878 -2.94371 3.08303 -0.04945 -0.00437 3.11929 3.13476 -0.02477 1.96925 -2.20683 -0.13105 -1.16987 0.93723 3.01301 -0.01208 3.10029 3.08509 -0.08573 -3.13908 -1.01201 1.02015 0.04534 2.17240 -2.07862 0.56383 2.66637 -1.50156 -1.54381 0.55873 2.67398 2.61105 -1.56960 0.54566 -1.99936 1.15994 0.00652 -3.11736 2.18437 -0.93951 -0.65073 -2.76629 1.41106 -2.74088 1.42675 -0.67909 1.40029 -0.71527 -2.82111 0.47164 -1.58637 2.56008 2.59996 0.54195 -1.59479 -1.57383 2.65135 0.51461 -1.05599 3.09954 1.08164 3.12652 0.99888 -1.01903 1.00680 -1.12085 -3.13876 -0.83286 2.33810 1.30937 -1.80286 -2.86069 0.31027 -1.10754 3.01578 0.97090 1.01250 -1.14737 3.09093 3.05129 0.89143 -1.15346 -1.00198 -3.07916 1.11730 1.14205 -0.93513 -3.02185 -3.07511 1.13089 -0.95583 1.10259 -3.09466 -0.99553 -1.07051 1.01542 3.11455 -3.13891 -1.05298 1.04615 -1.44117 1.70733 2.73548 -0.39922 0.55701 -2.57769 -0.02355 3.12204 -2.17701 0.96858 2.12793 -1.00967 -3.12996 0.04276 0.00480 -3.10566 3.12829 -0.03497 -0.00646 3.11346 0.00202 3.13973 3.11263 -0.03285 0.00129 -3.13954 -3.11832 0.02404 -0.00723 3.13419 3.13827 -0.00350 0.00558 -3.13584 -3.13679 0.00498 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000014 0.004641 0.000904 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.545290e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 1 2 2 3 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 15 15 15 16 16 16 17 17 17 20 20 20 21 21 21 22 22 22 23 23 23 24 24 26 26 27 27 28 28 29 29 30 14 18 22 18 19 25 59 25 10 13 18 14 15 41 19 23 49 11 14 31 12 32 33 13 34 35 36 37 16 19 38 17 39 40 20 21 42 43 44 45 46 47 48 24 50 51 25 52 53 26 27 28 54 29 55 30 56 30 57 58 1.2735 1.424 1.508 1.2603 1.273 1.4042 0.9944 1.2456 1.4942 1.4913 1.3711 1.3744 1.469 1.031 1.3766 1.4635 1.0224 1.5433 1.5602 1.1052 1.551 1.1006 1.1052 1.5471 1.1024 1.1035 1.1066 1.1035 1.5579 1.5411 1.1051 1.5509 1.1106 1.1073 1.5479 1.5475 1.1097 1.1082 1.1059 1.1047 1.1078 1.1058 1.1061 1.5138 1.1026 1.1015 1.5176 1.1073 1.108 1.4195 1.4189 1.4131 1.0966 1.4128 1.0955 1.415 1.0958 1.4151 1.0958 1.0962 -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 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 A99 A100 A101 A102 A103 A104 A105 A106 A107 18 25 10 10 13 14 14 15 19 19 23 7 7 7 11 11 14 10 10 10 12 12 32 11 11 11 13 13 34 7 7 7 12 12 36 1 1 8 8 8 8 16 16 19 15 15 15 17 17 39 16 16 16 20 20 21 2 2 3 4 4 9 17 17 17 43 43 44 17 17 17 46 46 47 2 2 2 24 24 50 9 9 9 25 25 52 22 22 26 5 5 6 24 24 28 24 24 29 26 26 30 27 27 30 28 28 29 2 5 7 7 7 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 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 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 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 22 59 13 18 18 15 41 41 23 49 49 11 14 31 14 31 31 12 32 33 32 33 33 13 34 35 34 35 35 12 36 37 36 37 37 8 10 10 16 19 38 19 38 38 17 39 40 39 40 40 20 21 42 21 42 42 3 7 7 9 15 15 43 44 45 44 45 45 46 47 48 47 48 48 24 50 51 50 51 51 25 52 53 52 53 53 26 27 27 6 23 23 28 54 54 29 55 55 30 56 56 30 57 57 29 58 58 115.1582 110.1491 112.4548 126.091 120.1165 122.6321 118.6511 118.7167 120.6328 121.5073 117.8126 102.8171 112.4834 108.9513 111.549 113.0118 108.023 103.5285 111.049 109.669 112.0889 110.8515 109.5244 104.099 112.7666 109.2325 111.6631 110.5798 108.4509 103.423 109.4069 110.4919 112.4406 113.3178 107.7022 123.5177 122.4025 114.0713 112.3947 108.4769 106.286 109.1061 109.9665 110.5817 114.546 108.2568 108.1533 109.0536 109.5514 107.0112 112.3106 109.4017 107.7151 111.0225 108.2293 108.007 123.5222 110.8697 125.606 121.8919 122.3211 115.7647 110.6705 110.5123 111.8461 107.5398 108.7491 107.3658 110.8127 110.8996 111.3221 107.6673 107.9976 107.9971 112.2496 107.4012 102.3551 111.6884 112.0158 110.6782 113.3437 110.889 110.8749 108.1587 108.0335 105.159 120.2607 120.359 119.3793 122.7914 111.9888 125.2194 120.2087 120.1097 119.6577 120.3308 119.1109 120.5465 120.1926 119.6559 120.1512 120.0937 119.8578 120.0485 119.793 120.1118 120.0952 -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 = -0.0001|-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 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 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 22 22 18 18 18 59 59 13 13 13 18 18 18 10 10 10 18 18 18 10 10 13 13 15 15 41 41 14 14 14 41 41 41 23 23 49 49 19 19 19 49 49 49 7 7 7 14 14 14 31 31 31 7 7 11 11 31 31 10 10 10 32 32 32 33 33 33 11 11 11 34 34 34 35 35 35 8 8 8 19 19 19 38 38 38 8 8 16 16 38 38 15 15 15 39 39 39 40 40 40 16 16 16 21 21 21 42 42 42 16 16 16 20 20 20 42 42 42 2 2 50 50 51 51 9 9 52 52 53 53 22 22 27 27 22 22 26 26 24 24 54 54 24 24 55 55 26 26 56 56 27 27 57 2 2 2 2 2 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 18 18 22 22 22 25 25 10 10 10 10 10 10 13 13 13 13 13 13 18 18 18 18 14 14 14 14 15 15 15 15 15 15 19 19 19 19 23 23 23 23 23 23 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 3 7 24 50 51 6 23 11 14 31 11 14 31 12 36 37 12 36 37 2 3 2 3 1 10 1 10 16 19 38 16 19 38 4 15 4 15 25 52 53 25 52 53 12 32 33 12 32 33 12 32 33 1 8 1 8 1 8 13 34 35 13 34 35 13 34 35 7 36 37 7 36 37 7 36 37 17 39 40 17 39 40 17 39 40 4 9 4 9 4 9 20 21 42 20 21 42 20 21 42 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 26 27 26 27 26 27 5 6 5 6 5 6 28 54 28 54 29 55 29 55 30 56 30 56 30 57 30 57 29 58 29 58 28 58 28 0.0221 -179.4678 -87.0715 36.0662 152.6481 0.3111 -179.4718 -16.0943 104.0268 -136.2272 150.5971 -89.2818 30.4642 -6.8784 113.1325 -128.4544 -174.46 -54.4492 63.9639 10.8686 -168.6083 176.631 -2.8459 -0.2658 178.7008 179.5978 -1.4355 112.8546 -126.4183 -7.4866 -67.0089 53.7181 172.6498 -0.6827 177.6391 176.7604 -4.9178 -179.9052 -58.0333 58.3966 2.5593 124.4312 -119.1388 32.2841 152.75 -86.0617 -88.4798 31.9861 153.1744 149.5735 -89.9606 31.2277 -114.5463 66.4742 0.3874 -178.5922 125.1705 -53.8091 -37.274 -158.4843 80.8562 -157.0311 81.7586 -38.9008 80.2485 -40.9618 -161.6212 27.0276 -90.8872 146.6834 148.9712 31.0563 -91.3731 -90.1719 151.9132 29.4838 -60.4945 177.597 61.9793 179.1413 57.2328 -58.3849 57.6964 -64.2122 -179.8299 -47.714 133.9721 75.028 -103.2859 -163.9015 17.7847 -63.4416 172.8045 55.6392 58.0312 -65.7227 177.112 174.8459 51.092 -66.0733 -57.4241 -176.4405 64.0003 65.4213 -53.5951 -173.1542 -176.2031 64.7805 -54.7787 63.1706 -177.3118 -57.0416 -61.3382 58.1794 178.4495 -179.8481 -60.3305 59.9396 -82.5664 97.8144 156.7403 -22.8789 31.9395 -147.6798 -1.3079 178.9155 -124.6923 55.5312 121.9667 -57.8099 -179.3538 2.431 0.2691 -177.946 179.2494 -1.9922 -0.3731 178.3852 0.1254 179.9016 178.3486 -1.8752 0.0826 -179.8812 -178.6578 1.3784 -0.4178 179.5728 179.8071 -0.2023 0.3139 -179.6767 -179.7224 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 390.2411999999997 AuxInfo=1/0/N:20,21,30,28,29,12,26,27,11,13,16,23,22,17,24,15,10,25,19,14,18,9,8,7,5,6,4,1,3,2/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,15.3,18.3,19.3,20.3,21.3,26.1,27.1,28.1,29.1/rA:59O1OO1O1OO1NNNCCCCC3CCCC3C3CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s10;s11;s7s12;s1s8s10;s8;s15;s16;s2s3s7;s4s9s15;s17;s17;s2;s9;s22;s5s6s23;s24;s24;s26;s27;s28s29;s10;s11;s11;s12;s12;s13;s13;s15;s16;s16;s8;s17;s20;s20;s20;s21;s21;s21;s9;s22;s22;s23;s23;s26;s27;s28;s29;s30;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2123347 0.0860980 0.0668487 -18.73361 -14.03969 -14.02509 -14.02304 -10.05576 -10.02688 -10.01384 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-0.00192 0.00022 0.00016 0.00002 -0.00713 0.00147 -0.00118 -0.00714 0.00882 -0.00004 0.00421 -0.00006 0.00009 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 1 1.5998 -2.9769 -0.5354 3.4216 -181.1159 -168.5402 -179.1840 2.4840 24.5278 -8.8472 -4.8359 7.7398 -2.9040 2.4840 24.5278 -8.8472 -179.4307 58.0369 127.0126 62.5646 -34.1594 97.3914 21.7118 32.6944 5.3599 8.0105 -14725.4805 -5555.9989 -1121.7973 -113.2127 669.7301 371.0959 -111.8399 -132.7277 -41.7145 -3097.5557 -2338.6553 -1148.6098 55.2124 27.5539 126.0520 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 390.2411999999997 AuxInfo=1/0/N:20,21,30,28,29,12,26,27,11,13,16,23,22,17,24,15,10,25,19,14,18,9,8,7,5,6,4,1,3,2/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,15.3,18.3,19.3,20.3,21.3,26.1,27.1,28.1,29.1/rA:59O1OO1O1OO1NNNCCCCC3CCCC3C3CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s10;s11;s7s12;s1s8s10;s8;s15;s16;s2s3s7;s4s9s15;s17;s17;s2;s9;s22;s5s6s23;s24;s24;s26;s27;s28s29;s10;s11;s11;s12;s12;s13;s13;s15;s16;s16;s8;s17;s20;s20;s20;s21;s21;s21;s9;s22;s22;s23;s23;s26;s27;s28;s29;s30;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1704727 0.1041298 0.0832082 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= 331 332 332 334 335 MxSgAt= 59 MxSgA2= 59. 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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= 28441 NPrTT= 144633 LenC2= 23707 LenP2D= 70518. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 358 RedAO= T EigKep= 1.08D-03 NBF= 358 NBsUse= 358 1.00D-06 EigRej= -1.00D+00 NBFU= 358 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= 339 339 339 339 340 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1430.76989088347 -1430.56994037711 0.199950506360 -1431.22566373227 -0.655723355166 -1431.24046669033 -0.014802958052 -1431.44127438016 -0.200807689838 -1431.45953684140 -0.018262461235 -1431.46209497502 -0.002558133619 -1431.46241667835 -0.000321703332 -1431.46244560822 -0.000028929869 -1431.46258779852 -0.000142190297 -1431.46259689616 -0.000009097643 -1431.46259181795 0.000005078211 -1431.46259835315 -0.000006535200 -1431.46259854187 -0.000000188722 -1431.46259854588 -0.000000004015 -1431.46259854608 -0.000000000197 -1431.46259854624 -0.000000000156 -1431.46259854617 0.000000000068 -1431.46259855 18 1.425760285265e+03 -9.399702008290e+03 3.514530935863e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 407456 IEndB= 407456 NGot= 939524096 MDV= 939261803 LenX= 939261803 LenY= 939133198 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. 6.29393579e-01 -1.17119189e+00 -2.10633378e-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 49 50 51 52 53 54 55 56 57 58 59 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003548105 0.008583993 0.071285223 0.006763960 -0.010539536 -0.007632760 -0.024665566 0.041282035 0.043787311 0.008301717 0.018814796 -0.066861732 -0.017688996 -0.001312646 0.025511461 0.057912255 0.027973542 -0.028754001 0.008307182 -0.001502119 0.006894758 -0.004282619 -0.001921538 0.012043306 0.004518123 0.002467853 -0.006757563 -0.011746597 0.000115200 -0.002327869 0.002388667 0.000383503 -0.013764723 0.008748599 0.005923835 0.002066716 -0.012949717 0.002432923 0.004142517 0.002827134 -0.013855483 -0.068256820 0.008391308 0.008228003 0.003554183 -0.005219768 -0.005150112 -0.001199174 -0.002938789 0.001416951 -0.005994896 0.036279411 -0.019699179 -0.042681643 -0.003961922 -0.020352449 0.067905303 -0.001734015 0.010009139 0.002961911 -0.004776475 -0.000642937 -0.000739675 0.001629029 0.000383314 0.002203302 -0.000886958 -0.009806293 -0.014801366 -0.006372365 0.010969344 0.001930321 -0.036498843 -0.020962235 0.013040845 -0.002162161 0.003469104 -0.000299343 0.006390877 0.001032561 0.005346406 -0.009114551 -0.003149244 -0.005919951 0.007727282 -0.008588713 0.004095199 -0.003825126 -0.009120475 -0.003321264 0.008299338 0.002330406 0.006359847 -0.001059880 -0.001843214 0.000277747 -0.001629320 0.000173746 0.001602115 -0.000253276 -0.000329327 -0.000049439 -0.001330936 -0.000491739 0.000626821 0.002114564 -0.003351813 0.001155557 -0.002015794 -0.000858491 -0.003391919 0.000013217 0.000090473 -0.017233571 0.000329204 0.000075120 0.002109785 0.000496454 0.001980107 -0.000807195 0.000984710 0.003395604 -0.003689020 0.004969169 -0.004972379 0.002961878 0.006062292 -0.006668841 0.003114191 -0.006273106 -0.002021690 0.001615063 -0.000149363 0.001115363 0.001141545 0.004927124 -0.004558124 0.004708674 0.002521031 -0.003724561 0.000988263 0.000604930 -0.001430289 -0.007613396 -0.004343936 0.001097209 0.001256964 -0.001624906 0.001255041 -0.001905229 -0.004953679 -0.002471301 0.002131905 -0.000245016 0.006455705 0.000265707 -0.004648822 -0.002336095 0.015509862 -0.002540552 0.004571366 -0.000908590 0.001204356 0.000896344 0.001164526 -0.003966428 -0.001074462 -0.002719533 -0.004781029 0.002861481 -0.000076015 -0.001271002 -0.004904454 -0.001525256 0.000747683 -0.002144321 -0.004527267 0.071285223 0.014940838 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1431.50305384868 -1431.50311560863 -0.000061759955 -1431.50337275709 -0.000257148453 -1431.50336497773 0.000007779356 -1431.50337926296 -0.000014285230 -1431.50338062649 -0.000001363524 -1431.50338188776 -0.000001261278 -1431.50338191256 -0.000000024799 -1431.50338191445 -0.000000001884 -1431.50338191471 -0.000000000261 -1431.50338191483 -0.000000000126 -1431.50338191 11 1.424648607989e+03 -9.512387200038e+03 3.571708527836e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 407456 IEndB= 407456 NGot= 939524096 MDV= 939261803 LenX= 939261803 LenY= 939133198 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. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.842350 -18.802124 -18.794367 -18.746336 -18.742723 -18.734231 -14.046297 -14.038075 -14.020599 -10.069488 -10.039156 -10.012108 -9.998658 -9.974462 -9.955787 -9.954141 -9.951158 -9.935413 -9.913452 -9.907366 -9.904988 -9.904562 -9.902677 -9.902215 -9.901998 -9.901189 -9.897754 -9.896886 -9.875195 -9.871861 -1.046500 -1.000914 -0.967701 -0.961205 -0.945017 -0.921230 -0.873323 -0.865031 -0.844304 -0.776158 -0.735927 -0.730597 -0.714814 -0.699669 -0.690839 -0.671903 -0.667088 -0.631973 -0.605752 -0.600239 -0.595504 -0.583208 -0.560210 -0.544868 -0.540036 -0.529471 -0.528627 -0.518199 -0.500761 -0.497703 -0.482656 -0.470274 -0.459789 -0.457258 -0.443980 -0.433055 -0.430182 -0.421574 -0.417292 -0.415894 -0.413743 -0.409968 -0.401368 -0.393034 -0.392177 -0.383617 -0.379296 -0.376229 -0.374253 -0.370568 -0.368667 -0.366373 -0.358131 -0.353241 -0.349166 -0.341790 -0.339755 -0.335083 -0.330883 -0.327741 -0.322442 -0.316925 -0.313877 -0.310818 -0.308413 -0.305588 -0.304540 -0.293885 -0.290716 -0.280409 -0.276958 -0.274403 -0.262640 -0.251905 -0.236311 -0.230217 -0.228699 -0.225249 -0.222355 -0.221016 -0.209101 -0.194079 -0.077327 -0.048193 -0.040844 -0.036360 -0.027669 -0.006707 0.009031 0.049073 0.056724 0.071300 0.076934 0.085200 0.088998 0.093844 0.095553 0.099771 0.101525 0.106934 0.108896 0.110663 0.114910 0.119495 0.125313 0.126930 0.131971 0.134390 0.135169 0.140253 0.142636 0.146326 0.150666 0.151833 0.155148 0.159507 0.163877 0.165702 0.166732 0.174389 0.175082 0.176146 0.180731 0.184950 0.185512 0.190937 0.191736 0.198657 0.204053 0.207659 0.210438 0.212932 0.217339 0.223413 0.227962 0.234339 0.236796 0.241140 0.245997 0.251801 0.253470 0.257960 0.261919 0.264250 0.270353 0.277394 0.279000 0.283507 0.284426 0.291660 0.293530 0.295785 0.305309 0.309826 0.315728 0.318774 0.321395 0.326517 0.330857 0.335425 0.339829 0.346226 0.347588 0.354275 0.361631 0.363325 0.366969 0.370770 0.374952 0.379756 0.383356 0.390893 0.393900 0.396640 0.401353 0.404425 0.407700 0.415210 0.420628 0.424491 0.428024 0.439044 0.441861 0.446145 0.450793 0.451864 0.457037 0.464139 0.468721 0.469247 0.475556 0.478725 0.484050 0.489021 0.497635 0.501234 0.505079 0.515204 0.518885 0.526869 0.537896 0.555087 0.559338 0.565172 0.570409 0.576005 0.587814 0.602433 0.607816 0.610601 0.625085 0.639574 0.643034 0.650980 0.666000 0.679709 0.685291 0.698620 0.708323 0.717771 0.720137 0.726100 0.750487 0.760338 0.770169 0.780938 0.782291 0.798838 0.800115 0.807157 0.824651 0.832580 0.846733 0.849971 0.854168 0.864006 0.872590 0.892795 0.901224 0.904424 0.912418 0.920001 0.921883 0.936677 0.938248 0.962482 0.975978 0.977337 0.990158 0.990606 1.000452 1.010727 1.021868 1.026859 1.031583 1.052293 1.060554 1.067317 1.068338 1.074283 1.085401 1.087192 1.102216 1.104670 1.113981 1.114470 1.130141 1.140920 1.151721 1.156245 1.163434 1.193772 1.199082 1.205662 1.217600 1.226290 1.250920 1.258066 1.284156 1.285962 1.302534 1.318419 1.341382 1.347461 1.379083 1.398400 1.415419 1.433049 1.474199 1.525110 1.539832 1.553624 1.569883 1.647406 1.705077 1.734560 1.755088 1.772437 22.305365 22.352946 22.375765 22.437784 22.455056 22.518960 22.529524 22.549630 22.555114 22.561917 22.596738 22.599263 22.625241 22.635314 22.651880 22.659164 22.667888 22.675205 22.679447 22.694525 22.782883 31.481701 31.507719 31.536570 41.414408 41.499482 41.521668 41.562026 41.568028 41.578049 29.116409 29.116448 29.116956 29.117437 29.117467 29.117526 22.044933 22.045723 22.044201 15.957634 15.958664 15.956304 15.957359 15.956895 15.958146 15.957565 15.956976 15.958844 15.955301 15.956238 15.955858 15.955824 15.954817 15.957108 15.957200 15.954525 15.959735 15.956581 15.956844 15.956873 2.511595 2.392630 2.842496 2.406961 2.451166 2.745318 1.974094 2.144432 2.101341 1.499576 1.514751 1.545030 1.591241 1.606317 1.564963 1.608467 1.586550 1.688699 1.341775 1.670838 1.647398 1.634649 1.719351 1.448462 1.562950 1.581569 1.529466 1.358875 1.567318 1.345967 1.576278 1.215503 1.166389 1.138761 2.007381 1.933648 1.533719 1.315903 1.324374 1.337361 1.326245 1.389143 1.461852 1.631641 1.479253 1.540636 1.263048 1.523775 1.556992 1.466820 1.999870 1.422129 1.696267 1.671128 1.522360 1.465681 1.558260 1.552762 1.354770 1.199036 1.219556 1.469539 1.296894 1.370182 1.487970 2.102030 1.728154 1.268025 1.510722 1.371022 1.317771 1.159741 2.464844 2.252526 1.974481 2.009867 2.013538 1.714202 1.632258 1.803033 2.167702 2.242628 2.286029 1.543002 2.164778 1.386481 2.170850 2.361254 1.628334 2.055919 1.415113 1.348582 1.254692 1.343823 1.386689 1.489201 1.854914 1.382443 1.481441 1.431555 1.387641 1.324293 1.187096 1.297271 1.576367 1.539576 1.426623 1.408369 1.252460 1.411526 1.505708 1.490240 1.438274 1.392223 1.258267 1.286020 1.390352 1.513931 1.423113 1.462427 1.599841 1.421784 1.673724 1.545600 1.378557 1.349506 1.485499 1.332909 1.388284 1.524954 1.466059 1.381465 1.304262 1.398542 1.648093 1.520844 1.721661 1.336771 1.297289 1.341057 1.472411 1.534008 1.580103 1.592385 1.414054 1.348140 1.659523 1.423615 1.395943 1.636287 1.550513 1.516923 1.624174 1.846690 1.798793 1.862606 1.717302 1.615558 1.557458 1.915919 1.767718 1.588705 1.584415 1.677625 2.157697 1.789716 2.005975 1.754225 1.852527 1.966260 1.590155 2.051165 2.011800 2.348042 1.878219 2.110726 1.859576 2.107842 2.335575 2.166317 2.093658 1.841403 1.971335 2.705564 2.260319 2.609441 2.249121 2.236965 2.361979 2.182721 2.258487 2.079777 2.584760 2.335284 2.187246 2.470619 2.318229 2.257888 2.537350 2.526081 2.208885 2.153842 2.142270 2.110463 2.166850 2.738568 2.081830 2.156992 2.520207 1.956352 2.479702 2.201924 2.533697 2.232503 2.219136 2.270848 2.222572 2.288767 2.382314 2.685938 2.388187 2.279348 2.464807 2.620046 2.745736 2.511786 2.584312 2.597459 2.579412 2.874861 2.730254 2.759047 2.587753 2.743757 2.742066 2.874527 2.718927 2.859237 3.004586 2.904852 2.962705 2.791236 2.990648 2.851101 2.875818 2.877367 2.966517 2.921551 3.017224 2.964155 2.906851 2.953204 2.797993 2.877159 2.940091 2.622318 2.730894 2.807115 2.722002 2.789396 2.919511 2.783293 2.745826 2.863038 2.808822 2.771967 2.716283 2.750690 2.716994 2.808954 2.832963 2.763145 2.734831 2.692287 2.771736 2.986173 3.005830 2.970130 2.824186 2.728190 2.797618 2.939374 2.990918 2.800738 3.195983 2.925231 3.458734 3.045936 3.451885 3.170298 3.910625 4.242456 4.018038 5.156164 5.125030 5.140734 5.178565 5.267152 57.408568 57.406047 57.397697 57.408938 57.406002 57.407953 57.409930 57.393081 57.403919 57.406099 57.398307 57.406872 57.390997 57.403375 57.396736 57.386166 57.375047 57.389068 57.395769 57.374766 57.381937 80.073591 80.072765 80.072280 105.854155 105.843275 105.846836 105.843223 105.842151 105.843107 1.424648607989D+03 PT83641.200S 2018-02-21T02:57:20.000+01:00 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S 1.13241 0.85926 0.96688 0.84431 1.10575 1.24596 1.06991 0.39356 0.42331 0.19344 1.13234 0.85933 0.94487 0.89920 1.04190 1.14478 1.25300 0.24709 0.34377 0.43976 1.13242 0.85927 0.96815 0.83887 1.20128 1.15095 1.06874 0.37208 0.35252 0.31445 1.13242 0.85927 0.96921 0.83226 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0.29353 0.29579 0.30531 0.30983 0.31573 0.31877 0.32139 0.32652 0.33086 0.33543 0.33983 0.34623 0.34759 0.35427 0.36163 0.36333 0.36697 0.37077 0.37495 0.37976 0.38336 0.39089 0.39390 0.39664 0.40135 0.40443 0.40770 0.41521 0.42063 0.42449 0.42802 0.43904 0.44186 0.44615 0.45079 0.45186 0.45704 0.46414 0.46872 0.46925 0.47556 0.47873 0.48405 0.48902 0.49763 0.50123 0.50508 0.51520 0.51889 0.52687 0.53790 0.55509 0.55934 0.56517 0.57041 0.57600 0.58781 0.60243 0.60782 0.61060 0.62509 0.63957 0.64303 0.65098 0.66600 0.67971 0.68529 0.69862 0.70832 0.71777 0.72014 0.72610 0.75049 0.76034 0.77017 0.78094 0.78229 0.79884 0.80011 0.80716 0.82465 0.83258 0.84673 0.84997 0.85417 0.86401 0.87259 0.89279 0.90122 0.90442 0.91242 0.92000 0.92188 0.93668 0.93825 0.96248 0.97598 0.97734 0.99016 0.99061 1.00045 1.01073 1.02187 1.02686 1.03158 1.05229 1.06055 1.06732 1.06834 1.07428 1.08540 1.08719 1.10222 1.10467 1.11398 1.11447 1.13014 1.14092 1.15172 1.15625 1.16343 1.19377 1.19908 1.20566 1.21760 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164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 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197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S 1.13250 0.85921 0.96931 0.86379 1.05388 1.29038 1.03705 0.30285 0.45291 0.32580 1.13238 0.85934 0.94284 0.91103 1.15932 1.16785 1.08827 0.38515 0.39942 0.29548 1.13251 0.85920 0.97012 0.86272 1.03109 1.16351 1.19074 0.23684 0.42589 0.41986 1.13249 0.85921 0.96872 0.86457 1.18435 1.08130 1.11734 0.37111 0.40382 0.30350 1.13235 0.85943 0.95167 0.88224 1.06632 1.25122 1.13375 0.29945 0.50381 0.36672 1.13256 0.85912 0.98017 0.85350 1.21768 1.02346 1.12954 0.35607 0.33537 0.32520 1.15919 0.83106 0.82126 0.68952 0.94903 1.09972 1.03086 0.08577 0.31375 0.19922 1.15915 0.83108 0.82241 0.73700 1.05734 0.96096 1.09710 0.29059 0.08259 0.35376 1.15915 0.83114 0.82586 0.70774 0.98964 1.13375 0.99516 0.12969 0.41320 0.20406 1.17436 0.81398 0.72952 0.65448 0.75883 0.88846 0.94670 0.00256 0.07018 0.18893 1.17427 0.81421 0.72367 0.65673 0.94033 0.86582 0.86163 0.21832 0.13111 0.08518 1.17428 0.81424 0.72369 0.63973 0.84935 0.92511 0.89179 0.09296 0.23974 0.13452 1.17435 0.81426 0.73709 0.61454 0.92549 0.86782 0.83030 0.10308 0.14923 0.13663 1.17457 0.81407 0.79071 0.24680 0.82486 0.86966 0.77915 0.09145 0.07796 0.10975 1.17429 0.81399 0.72449 0.65148 0.90037 0.82267 0.89246 0.17138 0.03610 0.05519 1.17432 0.81408 0.72442 0.64917 0.90385 0.86740 0.88019 0.15108 0.12562 0.10896 1.17434 0.81416 0.72455 0.54475 0.86927 0.89300 0.84384 0.03670 0.06865 0.01323 1.17448 0.81435 0.79650 0.14330 0.86954 0.81007 0.80060 0.06071 0.11540 0.09910 1.17455 0.81393 0.78787 0.27278 0.83390 0.75527 0.88557 0.03241 0.14587 0.05681 1.17425 0.81432 0.72320 0.70583 0.88759 0.92218 0.89653 0.18178 0.23840 0.20064 1.17427 0.81428 0.72367 0.71080 0.90129 0.88727 0.91150 0.20600 0.17835 0.22511 1.17442 0.81406 0.74377 0.71002 0.86418 0.86662 0.85632 0.18434 0.09338 0.15829 1.17423 0.81430 0.73684 0.63020 0.86357 0.94651 0.86455 0.06471 0.18514 0.10438 1.17439 0.81402 0.75675 0.37538 0.87719 0.88702 0.82525 -0.09414 -0.13631 0.07887 1.17468 0.81396 0.81083 0.24126 0.90309 0.74069 0.77790 0.12269 0.15415 0.08021 1.17441 0.81401 0.75541 0.56709 0.88874 0.90555 0.81246 0.18054 0.03471 0.24505 1.17442 0.81402 0.75615 0.56131 0.87101 0.93086 0.80119 0.17130 0.11504 0.17333 1.17441 0.81415 0.75502 0.52612 0.87453 0.92233 0.80838 0.11584 0.09992 0.15751 1.17442 0.81415 0.75537 0.52425 0.87991 0.90619 0.81819 0.16140 -0.01992 0.21978 1.17443 0.81417 0.75626 0.53558 0.86313 0.92714 0.80772 0.05658 0.13266 0.17475 0.51211 0.19958 0.50806 0.22595 0.51444 0.26338 0.51378 0.25684 0.51222 0.23179 0.51303 0.24840 0.51430 0.23919 0.50997 0.23462 0.51158 0.29380 0.51173 0.24485 0.47306 0.13870 0.51565 0.26772 0.51045 0.29445 0.51099 0.27781 0.51024 0.22752 0.51033 0.28983 0.51114 0.27553 0.51066 0.25725 0.48301 0.15422 0.50957 0.24982 0.51412 0.25871 0.50191 0.21894 0.50140 0.21662 0.50999 0.20713 0.51224 0.22087 0.51583 0.25128 0.51581 0.25652 0.51596 0.25509 0.46773 0.13479 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 53 54 55 56 57 58 59 O O O O O O N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.287669 -0.341094 -0.292452 -0.286424 -0.446953 -0.212668 -0.179371 -0.391981 -0.389382 -0.228006 -0.471260 -0.485423 -0.352806 0.221020 -0.242424 -0.399107 0.017503 0.315944 0.241031 -0.744723 -0.732550 -0.465405 -0.384421 0.441573 0.180523 -0.377950 -0.368642 -0.248205 -0.233741 -0.242415 0.288313 0.265991 0.222185 0.229375 0.255990 0.238576 0.246511 0.255407 0.194618 0.243425 0.388241 0.216631 0.195095 0.211195 0.262238 0.199847 0.213327 0.232088 0.362767 0.240606 0.227166 0.279155 0.281979 0.282878 0.266893 0.232892 0.227674 0.228948 0.397470 0.00000 9.30053442e-01 -1.44844853e-01 4.02594513e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3640 -0.3682 1.0233 2.6021 -173.5704 -165.8885 -186.8164 -2.3048 3.0831 -9.8456 1.8547 9.5366 -11.3913 -2.3048 3.0831 -9.8456 154.6113 225.4752 320.9205 -22.5650 13.4836 146.0218 -61.3050 122.9267 127.7683 -39.5674 -7888.4539 -5816.1636 -3747.8021 747.0647 739.3423 832.3095 -910.5212 722.3550 -1071.9078 -2613.3710 -2483.6596 -1784.7913 -670.7656 270.2770 421.1231 0 -1431.5033819 8.089E-9 2.493E-5 1.3789336,7.0902188,-8.4691524,-1.7135416,2.2921849,-7.3199979 C01 [X(C21H29N3O6)] 0.9300534 -0.1448449 0.4025945 @ -0.000009316 0.000009035 -0.000023588 0.000050054 0.000063655 0.000026979 0.000000950 0.000002400 0.000028030 0.000003670 -0.000001493 0.000010576 -0.000034130 0.000002576 -0.000009872 -0.000012214 -0.000000959 0.000000412 0.000004008 -0.000014403 -0.000087761 -0.000003162 0.000062869 -0.000003935 0.000032025 0.000004058 -0.000012204 -0.000063419 -0.000003363 0.000035756 0.000022443 0.000021986 -0.000012741 -0.000029201 0.000000559 -0.000001502 0.000029153 -0.000004488 0.000003897 0.000035834 -0.000033828 0.000023328 0.000006775 -0.000085447 0.000041694 0.000001522 0.000054725 0.000006021 0.000008830 0.000000633 -0.000011315 0.000019229 0.000040788 0.000020941 -0.000026251 0.000010437 -0.000008380 0.000016623 0.000000021 0.000007683 -0.000009370 0.000008862 -0.000017248 -0.000125695 -0.000131790 -0.000072205 0.000003507 -0.000022743 -0.000010455 0.000067310 0.000024654 -0.000032811 0.000018647 -0.000007406 0.000003093 -0.000020458 0.000029082 -0.000000281 -0.000027093 -0.000035068 0.000026425 -0.000010641 -0.000012089 0.000010929 0.000017456 0.000018179 -0.000003732 -0.000017091 -0.000009910 0.000008230 0.000023268 -0.000002310 -0.000009343 -0.000012740 -0.000007299 -0.000001231 -0.000016713 -0.000006172 -0.000001304 0.000010655 -0.000004165 0.000001340 0.000012142 0.000005442 0.000003513 0.000000214 0.000009425 0.000000173 -0.000004836 0.000002661 -0.000001413 -0.000012186 -0.000001369 0.000008592 0.000007248 0.000000932 -0.000000462 -0.000004578 -0.000007981 -0.000004189 -0.000014012 -0.000013936 -0.000015182 -0.000000881 -0.000005423 0.000000066 -0.000001779 0.000007780 0.000002061 -0.000006102 -0.000004771 0.000005362 0.000008082 -0.000002403 -0.000009891 0.000007708 -0.000006118 0.000003369 0.000005187 0.000005989 0.000000391 -0.000000717 0.000004584 0.000007493 -0.000007890 -0.000001519 -0.000000143 0.000014694 0.000006789 0.000024402 0.000042669 0.000015211 0.000025044 0.000002341 -0.000002038 0.000004528 0.000003018 0.000006795 0.000006150 0.000007959 -0.000013490 0.000006806 -0.000017862 0.000011174 0.000006402 0.000001639 0.000004709 -0.000005277 0.000002091 0.000004183 0.000002310 0.000005402 0.000001893 0.000001625 -0.000004017 -0.000000104 -0.000007158 390.2411999999997 AuxInfo=1/0/N:20,21,30,28,29,12,26,27,11,13,16,23,22,17,24,15,10,25,19,14,18,9,8,7,5,6,4,1,3,2/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,15.3,18.3,19.3,20.3,21.3,26.1,27.1,28.1,29.1/rA:59O1OO1O1OO1NNNCCCCC3CCCC3C3CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s10;s11;s7s12;s1s8s10;s8;s15;s16;s2s3s7;s4s9s15;s17;s17;s2;s9;s22;s5s6s23;s24;s24;s26;s27;s28s29;s10;s11;s11;s12;s12;s13;s13;s15;s16;s16;s8;s17;s20;s20;s20;s21;s21;s21;s9;s22;s22;s23;s23;s26;s27;s28;s29;s30;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000259609 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 171 C1[X(C21H29N3O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 390.2411999999997 0 1 AuxInfo=1/0/N:20,21,30,28,29,12,26,27,11,13,16,23,22,17,24,15,10,25,19,14,18,9,8,7,5,6,4,1,3,2/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,15.3,18.3,19.3,20.3,21.3,26.1,27.1,28.1,29.1/rA:59O1OO1O1OO1NNNCCCCC3CCCC3C3CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s10;s11;s7s12;s1s8s10;s8;s15;s16;s2s3s7;s4s9s15;s17;s17;s2;s9;s22;s5s6s23;s24;s24;s26;s27;s28s29;s10;s11;s11;s12;s12;s13;s13;s15;s16;s16;s8;s17;s20;s20;s20;s21;s21;s21;s9;s22;s22;s23;s23;s26;s27;s28;s29;s30;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16113.inp" -scrdir="/scratch/" chk=000259609-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 000259609 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 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000326 0.000076 0.065059 0.022513 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.999706e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3084.5266124674 358 836 358 112 112 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 59 59 59 1.00e+00 60 F C21H29N3O6 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 0 0 0 0 0 0 0 390.2411999999997 AuxInfo=1/0/N:20,21,30,28,29,12,26,27,11,13,16,23,22,17,24,15,10,25,19,14,18,9,8,7,5,6,4,1,3,2/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,15.3,18.3,19.3,20.3,21.3,26.1,27.1,28.1,29.1/rA:59O1OO1O1OO1NNNCCCCC3CCCC3C3CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s10;s11;s7s12;s1s8s10;s8;s15;s16;s2s3s7;s4s9s15;s17;s17;s2;s9;s22;s5s6s23;s24;s24;s26;s27;s28s29;s10;s11;s11;s12;s12;s13;s13;s15;s16;s16;s8;s17;s20;s20;s20;s21;s21;s21;s9;s22;s22;s23;s23;s26;s27;s28;s29;s30;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1704727 0.1041298 0.0832082 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= 28441 NPrTT= 144633 LenC2= 23707 LenP2D= 70518. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 358 RedAO= T EigKep= 1.08D-03 NBF= 358 NBsUse= 358 1.00D-06 EigRej= -1.00D+00 NBFU= 358 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= 338 338 339 339 339 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1430.80285469287 -1430.38087499283 0.421979700039 -1431.20896589948 -0.828090906651 -1431.11271090228 0.096254997204 -1431.42658839506 -0.313877492780 -1431.49962539344 -0.073036998381 -1431.50238806919 -0.002762675749 -1431.50317053987 -0.000782470679 -1431.50321269278 -0.000042152911 -1431.50336554940 -0.000152856619 -1431.50336591894 -0.000000369539 -1431.50336375331 0.000002165626 -1431.50337457246 -0.000010819150 -1431.50337489556 -0.000000323103 -1431.50337490837 -0.000000012802 -1431.50337490915 -0.000000000781 -1431.50337490940 -0.000000000249 -1431.50337490949 -0.000000000089 -1431.50337491 18 1.424648675425e+03 -9.512386999458e+03 3.571708336656e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 408052 IEndB= 408052 NGot= 939524096 MDV= 939261207 LenX= 939261207 LenY= 939132602 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= 59. Will process 60 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111 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= 939523144 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 180 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= 180 NMatS0= 180 NMatT0= 0 NMatD0= 180 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 177 vectors produced by pass 0 Test12= 2.76D-14 1.00D-09 XBig12= 3.86D+02 5.28D+00. AX will form 177 AO Fock derivatives at one time. 177 vectors produced by pass 1 Test12= 2.76D-14 1.00D-09 XBig12= 1.88D+02 3.13D+00. 177 vectors produced by pass 2 Test12= 2.76D-14 1.00D-09 XBig12= 5.79D-01 9.14D-02. 177 vectors produced by pass 3 Test12= 2.76D-14 1.00D-09 XBig12= 2.36D-04 1.39D-03. 114 vectors produced by pass 4 Test12= 2.76D-14 1.00D-09 XBig12= 3.06D-08 1.38D-05. 10 vectors produced by pass 5 Test12= 2.76D-14 1.00D-09 XBig12= 2.67D-12 1.35D-07. 3 vectors produced by pass 6 Test12= 2.76D-14 1.00D-09 XBig12= 1.42D-15 1.73D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 835 with 180 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 258.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 288.507 -4.622 270.504 7.163 6.891 216.804 497.958 5.098 458.388 16.138 -0.252 387.071 (Enter /mnt/data/applications/G09/g09/l716.exe) PT16064S 2018-02-21T04:04:32.000+01:00 -18.84235 -18.80212 -18.79437 -18.74635 -18.74275 -18.73423 -14.04630 -14.03807 -14.02062 -10.06949 -10.03917 -10.01211 -9.99868 -9.97446 -9.95578 -9.95415 -9.95116 -9.93541 -9.91343 -9.90735 -9.90497 -9.90455 -9.90266 -9.90223 -9.90200 -9.90117 -9.89775 -9.89688 -9.87519 -9.87186 -1.04650 -1.00092 -0.96770 -0.96121 -0.94502 -0.92124 -0.87332 -0.86503 -0.84431 -0.77614 -0.73593 -0.73060 -0.71481 -0.69966 -0.69084 -0.67190 -0.66709 -0.63197 -0.60576 -0.60024 -0.59551 -0.58321 -0.56021 -0.54486 -0.54004 -0.52947 -0.52863 -0.51820 -0.50076 -0.49770 -0.48265 -0.47028 -0.45979 -0.45724 -0.44398 -0.43306 -0.43018 -0.42158 -0.41729 -0.41589 -0.41374 -0.40997 -0.40137 -0.39304 -0.39218 -0.38362 -0.37930 -0.37623 -0.37425 -0.37057 -0.36867 -0.36638 -0.35814 -0.35324 -0.34917 -0.34180 -0.33976 -0.33509 -0.33089 -0.32775 -0.32243 -0.31693 -0.31388 -0.31082 -0.30841 -0.30559 -0.30454 -0.29389 -0.29071 -0.28041 -0.27696 -0.27440 -0.26264 -0.25191 -0.23632 -0.23022 -0.22870 -0.22525 -0.22236 -0.22101 -0.20911 -0.19408 -0.07732 -0.04818 -0.04084 -0.03634 -0.02768 -0.00671 0.00903 0.04908 0.05672 0.07130 0.07692 0.08519 0.08899 0.09383 0.09555 0.09978 0.10153 0.10694 0.10890 0.11067 0.11491 0.11950 0.12531 0.12692 0.13197 0.13439 0.13518 0.14025 0.14263 0.14633 0.15067 0.15184 0.15514 0.15951 0.16388 0.16570 0.16673 0.17440 0.17509 0.17614 0.18073 0.18493 0.18549 0.19094 0.19172 0.19865 0.20403 0.20766 0.21043 0.21293 0.21729 0.22342 0.22796 0.23434 0.23680 0.24114 0.24599 0.25178 0.25346 0.25796 0.26191 0.26424 0.27036 0.27738 0.27899 0.28350 0.28440 0.29165 0.29352 0.29578 0.30529 0.30980 0.31573 0.31875 0.32139 0.32650 0.33088 0.33544 0.33981 0.34623 0.34759 0.35428 0.36164 0.36335 0.36699 0.37078 0.37496 0.37974 0.38335 0.39088 0.39391 0.39665 0.40133 0.40444 0.40770 0.41524 0.42064 0.42449 0.42804 0.43903 0.44187 0.44614 0.45078 0.45186 0.45705 0.46413 0.46872 0.46924 0.47555 0.47871 0.48405 0.48901 0.49764 0.50123 0.50506 0.51520 0.51888 0.52685 0.53789 0.55508 0.55935 0.56513 0.57042 0.57601 0.58781 0.60242 0.60781 0.61057 0.62508 0.63957 0.64302 0.65095 0.66599 0.67972 0.68525 0.69864 0.70832 0.71778 0.72013 0.72609 0.75048 0.76034 0.77015 0.78096 0.78232 0.79883 0.80014 0.80714 0.82464 0.83256 0.84675 0.84996 0.85418 0.86401 0.87259 0.89280 0.90122 0.90442 0.91243 0.92000 0.92188 0.93667 0.93825 0.96247 0.97596 0.97733 0.99014 0.99059 1.00045 1.01072 1.02187 1.02686 1.03158 1.05229 1.06055 1.06731 1.06834 1.07429 1.08539 1.08719 1.10223 1.10467 1.11397 1.11449 1.13015 1.14092 1.15173 1.15624 1.16343 1.19377 1.19908 1.20567 1.21760 1.22629 1.25092 1.25807 1.28415 1.28596 1.30254 1.31841 1.34137 1.34746 1.37908 1.39840 1.41542 1.43304 1.47419 1.52508 1.53984 1.55361 1.56988 1.64743 1.70502 1.73455 1.75505 1.77244 22.30538 22.35295 22.37575 22.43778 22.45504 22.51896 22.52953 22.54963 22.55512 22.56192 22.59675 22.59926 22.62524 22.63531 22.65188 22.65917 22.66789 22.67521 22.67946 22.69453 22.78290 31.48169 31.50772 31.53655 41.41440 41.49948 41.52167 41.56201 41.56802 41.57805 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 53 54 55 56 57 58 59 O O O O O O N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.287557 -0.341058 -0.292277 -0.286429 -0.446978 -0.212695 -0.179281 -0.391944 -0.389295 -0.228074 -0.471383 -0.485486 -0.352717 0.220776 -0.242402 -0.398965 0.017686 0.315554 0.241009 -0.744842 -0.732635 -0.465230 -0.384492 0.441764 0.180603 -0.378020 -0.368539 -0.248176 -0.233749 -0.242471 0.288364 0.266053 0.222227 0.229379 0.256019 0.238567 0.246478 0.255373 0.194544 0.243365 0.388246 0.216620 0.195110 0.211200 0.262226 0.199839 0.213317 0.232111 0.362769 0.240623 0.227086 0.279172 0.281985 0.282830 0.266830 0.232868 0.227672 0.228953 0.397479 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O O O O N N N C C C C C C C C C C C C C C C C C C C C C -0.287557 -0.341058 -0.292277 -0.286429 -0.049499 -0.212695 -0.179281 -0.003698 -0.026526 0.060291 0.016897 -0.000087 0.132328 0.220776 0.012971 0.038944 0.234306 0.315554 0.241009 -0.076306 -0.087369 0.002479 0.176665 0.441764 0.180603 -0.095190 -0.101709 -0.015309 -0.006077 -0.013518 0.00000 -7.72813788e-01 -4.79328372e-01 4.70706869e-01 2.88507385e+02 -4.62223465e+00 2.70504385e+02 7.16305796e+00 6.89066563e+00 2.16804438e+02 -0.8876 -0.0009 -0.0005 -0.0003 4.9752 5.4812 8.4227 19.3382 26.9654 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.2027 18.9516 26.9355 28.2952 36.3178 40.2506 42.1514 49.1454 50.2914 58.6214 64.4241 74.2663 92.3442 96.8620 120.9125 124.4744 131.0605 147.6772 163.9392 183.0935 200.6556 212.9176 227.6103 232.7367 240.4473 247.3607 267.6335 280.8594 297.5808 308.6577 329.2522 343.3250 358.9186 378.7882 393.3910 404.1276 414.3019 436.4481 472.7340 489.4062 493.3992 508.0789 543.4089 563.2215 574.1485 598.3366 611.0684 616.1355 636.8825 652.6007 673.6946 687.4841 704.9133 705.5665 715.7556 739.4642 758.2320 776.3880 815.4530 817.5082 828.7230 837.7695 847.0095 859.9831 861.3747 862.3440 875.6871 915.7738 922.6384 926.7016 939.2447 950.6596 956.1913 966.6454 973.4705 978.6775 980.3904 984.8804 989.9124 993.6846 1001.4331 1017.7372 1027.3352 1067.9579 1078.7271 1086.0418 1094.1433 1097.4817 1100.3677 1131.9287 1143.2486 1160.7516 1172.6319 1173.4223 1179.0358 1180.0269 1194.7034 1210.7332 1211.8547 1222.6895 1226.7601 1235.2431 1238.9227 1244.3240 1271.7270 1273.1911 1301.0912 1306.7671 1307.8039 1310.8004 1319.4803 1324.8156 1329.3393 1335.4170 1337.2440 1340.3366 1345.0811 1352.9278 1367.4104 1380.8710 1384.6621 1397.7690 1441.9607 1452.9155 1457.8815 1458.6298 1459.7430 1471.1952 1473.8412 1474.8326 1481.4510 1482.7198 1486.1638 1493.6170 1499.5215 1511.7065 1593.0294 1599.1598 1612.5100 1613.9667 1647.2216 1685.5023 2962.1407 2963.1567 2966.4294 2978.1685 2992.6890 2996.9423 3014.8987 3026.8162 3027.9822 3030.9203 3031.6695 3041.8015 3045.3930 3055.0670 3061.8666 3063.3717 3069.2996 3072.9167 3095.3812 3110.4193 3113.6504 3122.5031 3131.7205 3142.3152 3152.8967 3164.6224 3401.2459 3533.7432 3546.9178 6.7697 4.5458 4.4733 5.5861 4.1989 8.1515 4.5158 4.3329 3.3015 3.9133 7.4205 4.7596 6.0968 4.9692 4.0138 3.8590 3.3503 4.3456 4.3437 3.1419 2.1377 1.3531 4.1820 3.6869 2.4592 1.8254 5.2153 3.3899 5.1938 4.0439 3.6542 4.4195 2.4550 3.2055 2.6835 2.8235 2.3627 3.3912 4.1649 4.4171 1.9708 5.0181 4.0206 3.4597 2.8797 4.0523 1.1266 6.2614 3.8480 1.4458 5.2530 8.3411 3.0068 2.6491 5.0624 3.9916 1.9704 1.2970 3.8296 3.5778 2.8831 4.0232 1.9215 2.1383 2.3006 1.2582 4.0772 2.0847 1.2887 2.3641 1.5025 2.3467 1.4203 1.8383 2.8346 2.0589 2.5109 1.4952 3.9628 2.3445 1.4123 3.1452 2.2589 2.2060 2.1163 2.0107 1.5532 2.4086 2.6749 2.4188 3.2147 2.2816 1.0549 1.3621 1.7738 1.9076 1.1646 1.0894 1.6196 2.5541 1.5635 1.2259 1.1821 1.5945 1.6014 1.3401 2.0216 1.5097 1.4734 1.3473 1.3900 1.5295 1.4547 1.3969 1.2579 1.4928 1.4096 1.6621 2.4379 1.2119 7.6029 1.2118 2.1500 1.0975 1.0883 1.0843 1.1362 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