Gaussian 09 GINC-KIMIK2031 CBGUSER 000213396 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 349.68259999999975 0 1 AuxInfo=1/0/N:10,11,12,13,19,20,17,18,24,25,22,23,8,14,6,7,26,9,21,15,16,1,5,2,3,4/E:(1,2,3,4)(9,10)(11,12)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,19.3,20.3,21.3/rA:54ClOOONCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s2s8;s6;s6;s7;s7;s3s9;s3;s4s15;s15;s16;s17;s18s19;s4;s21;s21;s22;s23;s1s24s25;s6;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s2;s17;s18;s19;s20;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5417.inp" -scrdir="/scratch/" chk=000213396.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 000213396 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 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 9 46 14 15 16 21 6 7 8 10 11 27 12 13 28 9 29 30 14 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 17 18 19 47 20 48 20 49 50 22 23 24 51 25 52 26 53 26 54 1.7247 1.4308 0.9828 1.4548 1.3702 1.402 1.3889 1.4977 1.5134 1.485 1.5397 1.5375 1.1268 1.536 1.5398 1.1251 1.5425 1.113 1.1187 1.5404 1.1247 1.094 1.0994 1.0964 1.0979 1.0953 1.0932 1.0962 1.0967 1.0951 1.096 1.0945 1.0966 1.1115 1.1007 1.4199 1.3997 1.3928 1.3998 1.0878 1.4008 1.0906 1.3965 1.0908 1.0884 1.4004 1.4091 1.3974 1.0883 1.3911 1.0888 1.3961 1.0916 1.4019 1.091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 14 16 6 6 7 5 5 5 10 10 11 5 5 5 12 12 13 5 5 5 9 9 29 2 2 2 8 8 14 6 6 6 32 32 33 6 6 6 35 35 36 7 7 7 38 38 39 7 7 7 41 41 42 3 3 3 9 9 44 3 3 16 4 4 15 15 15 19 16 16 20 17 17 20 18 18 19 4 4 22 21 21 24 21 21 25 22 22 26 23 23 26 1 1 24 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 46 15 21 7 8 8 10 11 27 11 27 27 12 13 28 13 28 28 9 29 30 29 30 30 8 14 31 14 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 9 44 45 44 45 45 16 17 17 15 18 18 19 47 47 20 48 48 20 49 49 19 50 50 22 23 23 24 51 51 25 52 52 26 53 53 26 54 54 24 25 25 110.8113 119.1328 117.2601 115.3458 115.577 111.9257 115.5976 110.8484 104.9065 110.0699 108.0061 106.8978 112.1389 108.1887 110.181 108.7208 108.664 108.8869 117.4388 108.125 107.6018 109.4615 108.6012 104.8862 111.7928 108.4178 101.5475 113.2805 111.5355 109.6016 111.1525 112.0855 111.4527 107.495 107.4643 106.9419 110.8398 110.4893 112.6739 107.3381 107.8876 107.3938 110.4646 111.5696 112.35 107.1095 106.9733 108.1228 112.0838 111.0293 111.0084 107.4219 107.2516 107.8382 110.628 101.1106 111.7245 110.3764 112.8038 109.5898 114.2734 126.4515 119.2691 120.2438 118.4183 121.0447 119.3554 120.5232 120.1182 119.1067 119.5873 121.304 121.0531 119.1721 119.7748 120.1698 119.6172 120.2129 124.6423 112.8666 122.4674 118.4674 121.1215 120.4086 118.5051 119.7026 121.7923 119.2298 120.1984 120.5717 119.1619 120.5065 120.3315 118.9997 118.8332 122.1671 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 46 46 46 15 15 15 14 14 21 21 16 16 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 5 5 5 11 11 11 27 27 27 5 5 5 10 10 10 27 27 27 5 5 5 13 13 13 28 28 28 5 5 5 12 12 12 28 28 28 5 5 5 29 29 29 30 30 30 2 2 2 8 8 8 31 31 31 3 3 17 17 3 3 16 16 4 4 15 15 15 15 47 47 16 16 48 48 17 17 49 49 4 4 23 23 4 4 22 22 21 21 51 51 21 21 52 52 22 22 53 53 23 23 54 54 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 9 9 9 14 14 14 15 15 16 16 21 21 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 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 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 8 14 31 9 44 45 16 17 15 18 22 23 10 11 27 10 11 27 12 13 28 12 13 28 9 29 30 9 29 30 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 2 14 31 2 14 31 2 14 31 3 44 45 3 44 45 3 44 45 4 18 4 18 19 47 19 47 20 48 20 48 20 49 20 49 19 50 19 50 18 50 18 50 24 51 24 51 25 52 25 52 26 53 26 53 26 54 26 54 1 25 1 25 1 24 1 24 -55.2592 70.3163 -174.284 -102.8934 140.1657 23.6746 177.5997 -3.3032 -82.5719 103.5814 -11.9102 169.8286 -57.0693 176.8009 61.7616 76.1488 -49.9811 -165.0204 -39.0302 -158.9247 82.1429 -173.9097 66.1958 -52.7366 -69.1041 55.2954 168.0906 65.6646 -169.9359 -57.1407 179.923 -59.7546 60.0692 -53.5522 66.7702 -173.406 62.8166 -176.861 -57.0372 -46.3049 -165.1632 74.7066 -175.4543 65.6873 -54.4428 67.4845 -51.3739 -171.504 -170.2102 -51.1855 70.4274 -50.6266 68.3981 -169.989 67.7474 -173.2279 -51.6149 -61.0288 178.829 58.882 176.9537 56.8115 -63.1355 58.7205 -61.4218 178.6312 -72.7365 164.4129 40.1899 163.5367 40.6861 -83.5369 49.557 -73.2937 162.4834 -85.7126 25.3549 148.3217 38.9856 150.0531 -86.9801 164.2549 -84.6776 38.2892 5.2866 178.9694 -173.8809 -0.1981 -178.7322 0.6226 0.3243 179.6792 173.6769 -5.8211 -0.1185 -179.6165 -0.14 179.7925 -179.4975 0.435 0.3066 -179.6839 179.7957 -0.1948 -0.1804 179.8101 179.8875 -0.122 -177.9914 1.4386 0.1095 179.5395 178.2894 -1.7452 -0.015 179.9504 -0.3169 179.6267 -179.7512 0.1924 0.1296 -179.9732 -179.8351 0.0621 -179.5053 0.4477 0.5513 -179.4957 179.6013 -0.3518 -0.296 179.7508 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 293 324 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 54 54 54 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= 23436 NPrTT= 117032 LenC2= 20471 LenP2D= 62631. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 5.30D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 293 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.00260 0.00275 0.00330 0.00362 0.00439 0.00491 0.00734 0.00828 0.01203 0.01297 0.01551 0.01671 0.01947 0.01975 0.02017 0.02030 0.02078 0.02081 0.02095 0.02098 0.02105 0.02107 0.02115 0.02119 0.02125 0.02129 0.02137 0.02147 0.02161 0.02198 0.03536 0.03631 0.03996 0.04356 0.04454 0.04811 0.05089 0.05110 0.05231 0.05262 0.05315 0.05383 0.05446 0.05568 0.05615 0.05644 0.05658 0.05689 0.05758 0.05941 0.06465 0.07784 0.08249 0.10186 0.11498 0.13100 0.14799 0.14944 0.15708 0.15793 0.15874 0.15939 0.15957 0.15995 0.15998 0.16000 0.16001 0.16001 0.16006 0.16009 0.16020 0.16047 0.16053 0.16092 0.16137 0.16169 0.16302 0.16491 0.17869 0.18332 0.18477 0.19228 0.20187 0.20770 0.21990 0.22058 0.22489 0.22584 0.23618 0.24363 0.24776 0.24975 0.25118 0.25298 0.25766 0.27221 0.27528 0.28080 0.28666 0.28914 0.29082 0.29479 0.29758 0.30336 0.30740 0.31242 0.31411 0.31762 0.32318 0.32446 0.32546 0.33657 0.33893 0.33915 0.34026 0.34044 0.34087 0.34105 0.34151 0.34186 0.34223 0.34333 0.34366 0.34469 0.34615 0.34680 0.34718 0.34731 0.34751 0.34951 0.35006 0.35028 0.35473 0.36629 0.39436 0.40114 0.41284 0.41451 0.41962 0.42359 0.43329 0.44308 0.44901 0.45138 0.45538 0.45788 0.45993 0.46053 0.46241 0.46767 0.48900 0.49659 0.51036 0.54104 0.54353 RFO step: Lambda=-1.53060412D-07. 1 2 3 0.00258962 0.00000650 0.00000000 0.00000161 0.00000003 0.00000003 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 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 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 3.44851 2.77957 1.87942 2.80533 2.64558 2.67932 2.66977 2.83045 2.83826 2.78543 2.94806 2.91929 2.09116 2.92772 2.92396 2.10553 2.95155 2.09532 2.08613 2.91665 2.08794 2.09167 2.08646 2.08653 2.08839 2.08847 2.09058 2.08812 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0.00094 0.00094 0.00097 0.00226 0.00243 0.00243 0.00219 0.00236 0.00236 0.00221 0.00238 0.00238 -0.00108 -0.00074 -0.00067 -0.00124 -0.00090 -0.00083 -0.00123 -0.00090 -0.00082 0.00014 0.00020 -0.00024 -0.00018 -0.00024 -0.00027 0.00019 0.00015 0.00013 0.00010 0.00006 0.00003 -0.00007 -0.00011 -0.00004 -0.00007 0.00006 -0.00001 0.00009 0.00002 -0.00005 0.00002 -0.00001 0.00006 -0.00002 0.00013 -0.00014 0.00000 -0.00001 -0.00002 0.00010 0.00009 0.00009 0.00003 -0.00005 -0.00011 -0.00002 0.00000 -0.00001 0.00001 -0.00004 -0.00001 0.00002 0.00005 0.00000 -0.00003 -0.00001 -0.00005 3.44866 2.77972 1.87944 2.80530 2.64554 2.67930 2.66980 2.83037 2.83782 2.78535 2.94796 2.91925 2.09119 2.92782 2.92401 2.10557 2.95164 2.09536 2.08612 2.91653 2.08790 2.09170 2.08639 2.08653 2.08842 2.08848 2.09060 2.08813 2.09033 2.08590 2.08448 2.08881 2.09015 2.08470 2.08934 2.69672 2.67375 2.65748 2.67225 2.06698 2.67190 2.06795 2.66773 2.06946 2.06790 2.67205 2.67034 2.67197 2.06818 2.66482 2.06638 2.65966 2.06696 2.66420 2.06660 1.88500 2.12287 2.10493 2.01449 2.04602 2.04709 2.02179 1.95713 1.83780 1.93120 1.85851 1.84297 1.93798 1.94095 1.93199 1.88596 1.88931 1.87543 2.06905 1.88448 1.89315 1.86287 1.89536 1.84680 1.96937 1.90772 1.82087 1.98172 1.90766 1.86679 1.91697 1.96198 1.94314 1.88085 1.88354 1.87445 1.93435 1.90713 1.96635 1.88732 1.89696 1.86906 1.90595 1.92743 1.97246 1.89155 1.86854 1.89547 1.96435 1.90775 1.92737 1.87138 1.89835 1.89260 1.91976 1.81015 1.94383 1.90714 1.96716 1.90904 2.01114 2.19620 2.07585 2.11812 2.05449 2.10486 2.09726 2.10314 2.08277 2.09777 2.06243 2.12291 2.10495 2.08029 2.09794 2.08550 2.09384 2.10384 2.15827 2.01521 2.10872 2.08485 2.10418 2.09388 2.09027 2.08002 2.11289 2.08149 2.09887 2.10280 2.07857 2.10207 2.10254 2.07972 2.08103 2.12244 -1.38478 0.83800 2.82956 -1.87722 2.36807 0.31669 -2.92420 0.21357 -1.11044 2.14522 -0.27287 2.91641 -1.03250 3.01114 1.01553 1.49183 -0.74771 -2.74332 -0.82466 -2.92540 1.27431 2.93458 0.83384 -1.24963 -1.18108 0.93784 2.93153 1.33165 -2.83262 -0.83893 2.93129 -1.25793 0.84610 -1.09966 0.99429 3.09832 0.89482 2.98878 -1.19038 -0.86146 -2.93955 1.26837 3.13523 1.05714 -1.01812 1.13097 -0.94712 -3.02238 -3.03593 -0.95759 1.16958 -0.90290 1.17544 -2.98058 1.12315 -3.08170 -0.95453 -1.18297 3.02291 0.94219 2.96902 0.89171 -1.18900 0.93394 -1.14337 3.05910 -1.01492 3.08515 1.00258 3.13842 0.95530 -1.12727 1.15457 -1.02854 -3.11111 -0.93215 1.04414 -3.11273 1.28364 -3.02326 -0.89694 -2.89378 -0.91750 1.20883 0.09438 3.11863 -3.04367 -0.01942 -3.11822 0.02791 0.01941 -3.11764 3.03494 -0.09438 0.00651 -3.12281 -0.00670 3.13810 3.13041 -0.00798 0.00648 -3.13870 3.13537 -0.00981 -0.00643 3.13877 3.13192 -0.00606 -3.10007 0.01665 -0.00861 3.10811 3.09950 -0.04501 0.00412 -3.14039 0.00634 3.14010 -3.11053 0.02323 0.00256 3.13936 -3.13606 0.00074 3.14005 0.00032 0.00631 -3.13342 3.13865 -0.00480 0.00185 3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000015 0.009928 0.002592 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.898960e-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 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 9 46 14 15 16 21 6 7 8 10 11 27 12 13 28 9 29 30 14 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 17 18 19 47 20 48 20 49 50 22 23 24 51 25 52 26 53 26 54 1.8249 1.4709 0.9945 1.4845 1.4 1.4178 1.4128 1.4978 1.5019 1.474 1.56 1.5448 1.1066 1.5493 1.5473 1.1142 1.5619 1.1088 1.1039 1.5434 1.1049 1.1069 1.1041 1.1041 1.1051 1.1052 1.1063 1.105 1.1062 1.1038 1.103 1.1053 1.1061 1.1032 1.1056 1.427 1.4149 1.4062 1.4141 1.0938 1.4139 1.0943 1.4117 1.0951 1.0943 1.414 1.4131 1.4139 1.0944 1.4101 1.0935 1.4074 1.0938 1.4098 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 14 16 6 6 7 5 5 5 10 10 11 5 5 5 12 12 13 5 5 5 9 9 29 2 2 2 8 8 14 6 6 6 32 32 33 6 6 6 35 35 36 7 7 7 38 38 39 7 7 7 41 41 42 3 3 3 9 9 44 3 3 16 4 4 15 15 15 19 16 16 20 17 17 20 18 18 19 4 4 22 21 21 24 21 21 25 22 22 26 23 23 26 1 1 24 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 46 15 21 7 8 8 10 11 27 11 27 27 12 13 28 13 28 28 9 29 30 29 30 30 8 14 31 14 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 9 44 45 44 45 45 16 17 17 15 18 18 19 47 47 20 48 48 20 49 49 19 50 50 22 23 23 24 51 51 25 52 52 26 53 53 26 54 54 24 25 25 108.006 121.6401 120.5871 115.4329 117.2289 117.2712 115.8543 112.1299 105.2845 110.652 106.4885 105.5911 111.0393 111.1976 110.6928 108.0641 108.2505 107.4583 118.5438 107.9659 108.4733 106.744 108.5971 105.8105 112.8348 109.302 104.3242 113.5616 109.2954 106.9534 109.834 112.4061 111.3361 107.7496 107.9252 107.4124 110.8229 109.2724 112.6661 108.1418 108.6856 107.088 109.2028 110.4394 113.0115 108.3737 107.0588 108.6034 112.5453 109.3079 110.4254 107.2226 108.7708 108.4402 110.016 103.6913 111.3759 109.2636 112.7145 109.378 115.2184 125.8461 118.9351 121.3499 117.7196 120.6026 120.1637 120.5044 119.3313 120.1923 118.1698 121.6341 120.607 119.1902 120.2025 119.4891 119.9684 120.5422 123.6574 115.4641 120.8218 119.4543 120.5613 119.969 119.7613 119.1793 121.0592 119.2586 120.2543 120.4856 119.095 120.4391 120.4654 119.1605 119.2322 121.6072 -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 = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 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 46 46 46 15 15 15 14 14 21 21 16 16 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 5 5 5 11 11 11 27 27 27 5 5 5 10 10 10 27 27 27 5 5 5 13 13 13 28 28 28 5 5 5 12 12 12 28 28 28 5 5 5 29 29 29 30 30 30 2 2 2 8 8 8 31 31 31 3 3 17 17 3 3 16 16 4 4 15 15 15 15 47 47 16 16 48 48 17 17 49 49 4 4 23 23 4 4 22 22 21 21 51 51 21 21 52 52 22 22 53 53 23 23 54 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 9 9 9 14 14 14 15 15 16 16 21 21 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 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 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 8 14 31 9 44 45 16 17 15 18 22 23 10 11 27 10 11 27 12 13 28 12 13 28 9 29 30 9 29 30 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 2 14 31 2 14 31 2 14 31 3 44 45 3 44 45 3 44 45 4 18 4 18 19 47 19 47 20 48 20 48 20 49 20 49 19 50 19 50 18 50 18 50 24 51 24 51 25 52 25 52 26 53 26 53 26 54 26 54 1 25 1 25 1 24 1 -79.4002 47.9751 162.0735 -107.3914 135.8561 18.3345 -167.7245 12.0326 -63.6622 122.877 -15.6148 167.1104 -59.244 172.4287 58.1034 85.3731 -42.9543 -157.2795 -47.1538 -167.5195 73.1094 168.2446 47.8789 -71.4922 -67.7458 53.6636 167.888 76.2167 -162.3739 -48.1495 167.8125 -72.2366 48.3305 -63.1373 56.8136 177.3807 51.1373 171.0882 -68.3447 -49.3533 -168.4239 72.6711 179.6231 60.5525 -58.3525 64.7838 -54.2868 -173.1918 -173.8978 -54.8189 67.0626 -51.6925 67.3863 -170.7322 64.4007 -176.5204 -54.6389 -67.8267 173.1521 53.9347 170.0653 51.044 -68.1733 53.4568 -65.5644 175.2182 -58.2801 176.627 57.3046 179.6927 54.5998 -64.7227 66.0254 -59.0676 -178.39 -53.3463 59.8671 -178.3079 73.6182 -173.1683 -51.3433 -165.7307 -52.5173 69.3077 5.3991 178.6729 -174.3758 -1.1021 -178.6474 1.6147 1.1014 -178.6365 173.882 -5.4133 0.3699 -178.9253 -0.3798 179.806 179.3612 -0.453 0.3682 -179.8334 179.6386 -0.563 -0.3655 179.8373 179.4469 -0.3504 -177.6201 0.9469 -0.4854 178.0816 177.5889 -2.5779 0.2304 -179.9365 0.3581 179.9129 -178.2175 1.3373 0.1475 179.8719 -179.6824 0.042 179.914 0.0188 0.3603 -179.5349 179.8314 -0.2735 0.1071 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 349.68259999999975 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-0.00068 0.00355 -0.00141 0.00603 -0.00750 0.01313 -0.00156 0.01490 -0.00644 0.00877 -0.00288 0.00789 -0.00804 0.00276 -0.02173 -0.01112 0.02106 -0.02737 0.09602 -0.00818 -0.01646 0.08660 -0.03484 0.00113 -0.03151 -0.00605 -0.02018 0.00707 0.03004 0.05546 0.00030 0.00382 0.05713 -0.08906 -0.02390 -0.00317 0.03797 0.05491 -0.07348 -0.02222 -0.03771 -0.00634 0.02858 -0.00867 -0.00624 -0.00458 0.02787 -0.00872 0.00605 0.00307 0.00058 0.00515 0.00602 -0.00201 -0.00188 0.01087 -0.02183 0.00880 0.00466 -0.29594 0.10044 0.10351 0.00105 -0.04642 0.09267 -0.09225 0.04171 0.08969 -0.00830 -0.01203 0.04128 -0.04318 -0.09656 0.30555 0.10746 -0.14839 0.09187 -0.30311 -0.35315 0.23015 0.25877 -0.29222 -0.17986 -0.13346 0.33438 -0.16585 0.19342 0.01309 0.15036 -0.28954 -0.19295 -0.14837 -0.05349 0.01599 0.08515 -0.38173 -0.83502 0.01300 -0.02254 -0.21991 -0.17447 0.19211 -0.03164 -0.54529 0.10979 -0.28084 -0.11821 -0.38484 0.48727 0.22388 -0.14682 0.45757 -0.04884 -0.52415 0.23522 0.13150 -0.31652 -1.04938 0.13800 -0.08284 0.39878 0.09060 -0.01595 0.16015 0.27175 -0.77834 0.47256 0.83851 -0.10042 -1.73174 0.60513 -0.73532 -0.63727 0.44995 0.59138 -0.12058 0.81613 -0.13450 0.70273 -0.29968 0.47413 0.39036 0.11491 0.49970 0.65882 0.48449 0.41235 0.39363 -0.55277 -0.29414 0.07671 0.02130 0.17772 -0.12551 0.37435 0.13819 -0.13160 0.90649 0.22538 0.21024 0.22871 0.31841 0.51664 0.13325 0.09421 0.24825 0.03480 2.27820 -1.12469 -0.08945 0.56537 -1.65843 0.28437 -0.83934 0.21083 -0.12090 -0.47871 -0.77452 0.59560 -0.48256 0.46348 0.47684 0.19398 0.56328 -0.45917 0.94874 0.42115 0.35839 -0.17295 -0.25044 -0.00366 0.10081 -0.28584 -0.00978 -0.14688 -0.10724 -0.55394 -0.06101 -0.65488 1.08137 0.16574 0.16207 0.16274 -0.07846 0.00997 -1.05204 0.63020 0.77195 1.70403 -0.70078 0.57583 -0.09038 0.61232 -0.51179 -0.45148 -0.63503 -0.30444 -0.24933 -0.03010 -0.83502 0.71843 0.77666 0.81118 0.56206 2.09628 0.36164 0.70703 0.22325 -0.99524 -1.10251 1.06919 0.01949 -0.57017 -0.07675 -0.03138 0.43770 0.54225 2.04606 -0.17991 0.31703 -0.12414 1.13351 -0.84559 -1.29188 0.33079 -0.03922 -0.22792 -0.00376 0.01630 -0.02424 0.10337 -0.27723 -0.09178 0.00665 -0.03211 0.08915 0.04164 -0.00344 -0.08893 -0.09334 0.02871 0.00999 -0.03065 -0.00006 -0.00761 0.01043 0.00229 0.00829 0.00760 0.00138 -0.01164 -0.03569 -0.05540 0.00198 0.00045 -0.01178 -0.03065 -0.05637 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 0.6564 1.9243 -2.8254 3.4809 -162.7470 -167.6318 -157.9864 1.4198 -1.8500 -2.4199 0.0414 -4.8434 4.8020 1.4198 -1.8500 -2.4199 -79.6956 94.2325 -145.3150 6.5273 8.6390 -85.7633 -52.2009 41.5236 -85.8337 -9.2384 -6319.6974 -4229.9493 -3511.0454 158.7307 590.3716 223.6817 1245.7201 505.4547 1107.6362 -1835.6687 -1605.6057 -1360.7349 333.7396 231.9843 22.7723 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 349.68259999999975 AuxInfo=1/0/N:10,11,12,13,19,20,17,18,24,25,22,23,8,14,6,7,26,9,21,15,16,1,5,2,3,4/E:(1,2,3,4)(9,10)(11,12)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,19.3,20.3,21.3/rA:54ClOOONCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s2s8;s6;s6;s7;s7;s3s9;s3;s4s15;s15;s16;s17;s18s19;s4;s21;s21;s22;s23;s1s24s25;s6;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s2;s17;s18;s19;s20;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1934840 0.1418411 0.0960550 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= 314 314 314 314 314 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 23436 NPrTT= 117032 LenC2= 20115 LenP2D= 60980. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 6.30D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 314 314 314 315 315 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1555.40241027109 -1555.54155305924 -0.139142788157 -1555.85728205628 -0.315728997041 -1555.86993120403 -0.012649147750 -1555.90278329633 -0.032852092299 -1555.90561281976 -0.002829523428 -1555.90574445443 -0.000131634665 -1555.90577518068 -0.000030726258 -1555.90578085888 -0.000005678201 -1555.90574952933 0.000031329554 -1555.90575913685 -0.000009607517 -1555.90575852677 0.000000610082 -1555.90575929854 -0.000000771774 -1555.90575930479 -0.000000006246 -1555.90575930576 -0.000000000975 -1555.90575930590 -0.000000000138 -1555.90575930592 -0.000000000025 -1555.90575931 17 1.550245393982e+03 -8.920884483655e+03 3.177368682799e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337474 IEndB= 337474 NGot= 939524096 MDV= 939308563 LenX= 939308563 LenY= 939203146 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. 2.58250707e-01 7.57067109e-01 -1.11160437e+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 17 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.015001163 -0.041611374 0.018640570 0.013344349 -0.005641314 0.026989653 -0.000371475 -0.002367117 0.008990293 -0.002812240 0.008891334 -0.002803330 0.002321235 0.002661261 0.006875571 -0.000308089 -0.011056641 -0.005458030 0.000582153 -0.000138047 0.000546023 -0.007587295 -0.008740264 -0.012637814 0.006078972 0.017812600 -0.008735668 0.005736376 0.002367798 0.003339350 -0.000908239 -0.006029043 -0.001990241 0.000897080 -0.000052981 -0.001883590 0.001069641 0.002500915 0.002620416 0.004818804 0.008794162 0.008612163 -0.012755014 -0.007122602 0.002319108 -0.004461689 0.006297370 -0.004681142 0.004935122 0.002486115 -0.001712518 -0.003860458 -0.001446942 -0.000008658 0.002253021 0.004929417 -0.010456482 -0.008931955 -0.001628774 -0.009381249 -0.004142948 0.004214384 0.013196925 -0.000792501 0.003643382 -0.005815582 -0.000147779 0.000502659 -0.002039250 0.001871011 -0.004939591 -0.003983662 -0.000821374 -0.001781282 0.008082055 -0.008031902 0.020426380 -0.009357635 -0.004519379 0.010522051 0.003301670 -0.001567267 -0.006696421 -0.005160072 0.003588013 -0.001534659 0.003926513 0.005041880 0.007198183 -0.004326638 -0.019378840 -0.001892567 0.003201270 0.004341511 0.001407834 -0.006915787 0.003703418 0.001660912 -0.004362373 0.002731608 -0.000886380 0.003863647 -0.003489571 -0.003463960 -0.000608681 0.005090333 0.001210074 -0.004047517 -0.002296803 0.007787632 0.002217338 0.000356219 -0.001901315 0.005714106 -0.002965069 -0.003776788 -0.004509617 0.004728138 0.001498009 -0.001906346 -0.002977288 0.000320971 0.003376374 0.003534841 -0.002417487 0.006047801 -0.000601431 -0.002737728 -0.005568290 0.009100713 -0.000490579 -0.006519674 0.000824686 0.001741256 -0.000624626 -0.006018191 -0.003223967 0.002248263 0.002402630 0.001439594 -0.003070164 -0.001864082 -0.000738816 0.001838092 0.000646475 0.001302608 -0.002842668 -0.002659236 -0.000183737 -0.003426217 -0.000338092 0.000702135 -0.003507299 -0.001201044 0.002463571 0.000515987 0.000649979 -0.001171264 -0.000139102 0.000159878 -0.001110966 0.002016732 0.041611374 0.006908348 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1555.93238124911 -1555.93239596336 -0.000014714251 -1555.93239486848 0.000001094886 -1555.93249262328 -0.000097754808 -1555.93250022906 -0.000007605772 -1555.93249910617 0.000001122890 -1555.93250040527 -0.000001299106 -1555.93250042162 -0.000000016349 -1555.93250042209 -0.000000000464 -1555.93250042214 -0.000000000056 -1555.93250042217 -0.000000000033 -1555.93250042 11 1.549079126067e+03 -8.785715332761e+03 3.110479375228e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337474 IEndB= 337474 NGot= 939524096 MDV= 939308563 LenX= 939308563 LenY= 939203146 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 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 -100.699772 -18.810240 -18.808511 -18.753800 -13.977777 -9.984622 -9.979619 -9.976482 -9.967302 -9.965376 -9.953933 -9.926369 -9.925167 -9.923975 -9.923074 -9.922487 -9.921288 -9.920588 -9.919493 -9.919120 -9.919104 -9.916816 -9.885723 -9.879434 -9.876508 -9.875493 -9.178782 -7.004570 -6.990739 -6.990525 -0.997465 -0.978104 -0.922755 -0.824485 -0.810951 -0.791258 -0.761035 -0.718582 -0.705945 -0.702247 -0.695244 -0.689943 -0.669754 -0.656362 -0.623487 -0.612249 -0.607552 -0.585316 -0.573398 -0.566399 -0.543267 -0.535100 -0.528883 -0.509330 -0.486805 -0.484742 -0.453718 -0.447078 -0.445538 -0.441505 -0.435194 -0.427621 -0.416938 -0.410313 -0.407290 -0.402032 -0.401189 -0.394771 -0.393071 -0.381069 -0.371562 -0.368858 -0.364697 -0.358412 -0.350771 -0.346927 -0.341835 -0.341064 -0.338681 -0.337384 -0.335099 -0.324661 -0.319642 -0.316519 -0.314774 -0.306572 -0.299713 -0.297579 -0.293041 -0.289591 -0.282356 -0.277539 -0.268898 -0.266328 -0.266050 -0.243334 -0.235167 -0.224412 -0.210588 -0.198046 -0.147152 -0.055109 -0.053253 -0.042617 -0.037386 -0.012539 0.014620 0.046303 0.064501 0.068838 0.077277 0.081594 0.084330 0.087164 0.090049 0.098364 0.108291 0.109031 0.113663 0.116141 0.122180 0.124007 0.127606 0.129632 0.134405 0.137390 0.138903 0.143038 0.147435 0.150885 0.152093 0.158444 0.159600 0.161477 0.163765 0.175871 0.177912 0.179635 0.184721 0.190596 0.196113 0.199579 0.202187 0.208450 0.213855 0.217350 0.226095 0.226254 0.229150 0.233799 0.234933 0.238459 0.245870 0.252099 0.260414 0.267926 0.271818 0.278261 0.281207 0.285872 0.291104 0.294647 0.299648 0.301967 0.314884 0.321834 0.323687 0.329972 0.331134 0.336331 0.341065 0.344163 0.345573 0.351732 0.354064 0.356509 0.361989 0.365264 0.367881 0.373052 0.374789 0.375755 0.381693 0.385412 0.392346 0.393365 0.396258 0.403624 0.406358 0.410741 0.415315 0.421184 0.422436 0.426937 0.429884 0.436108 0.438894 0.446450 0.449883 0.461553 0.464493 0.471647 0.476581 0.488003 0.493592 0.502849 0.508166 0.527606 0.531166 0.543355 0.566105 0.569472 0.574821 0.596838 0.598456 0.604933 0.606983 0.614805 0.627102 0.641223 0.642648 0.646109 0.670978 0.674902 0.689561 0.704172 0.706034 0.718102 0.731309 0.768655 0.778668 0.791605 0.812964 0.824601 0.845822 0.852371 0.867358 0.882880 0.894150 0.902203 0.910514 0.911293 0.922930 0.932604 0.936861 0.941058 0.949614 0.962964 0.970262 0.978361 0.989641 0.999848 1.014841 1.029294 1.037389 1.046531 1.055586 1.061842 1.068560 1.080487 1.089274 1.106665 1.116693 1.121307 1.123460 1.129654 1.144340 1.149170 1.161399 1.164110 1.174165 1.188791 1.194750 1.197703 1.221581 1.230084 1.232537 1.252199 1.268448 1.296302 1.305611 1.313705 1.331132 1.341775 1.367256 1.387986 1.410521 1.460044 1.474797 1.478682 1.612658 1.727918 1.801649 1.825525 5.878518 5.908885 5.913382 8.813308 22.252416 22.291984 22.457540 22.496692 22.506763 22.526529 22.560278 22.569847 22.573363 22.604931 22.622727 22.627953 22.636005 22.648666 22.653444 22.658392 22.673701 22.682333 22.690068 22.761476 22.765268 31.565605 41.523448 41.560545 41.575507 217.715177 137.016902 29.115477 29.115985 29.118271 22.049542 15.955883 15.956963 15.955544 15.957725 15.956544 15.959109 15.954777 15.955137 15.960746 15.954481 15.954339 15.955856 15.954501 15.957378 15.954410 15.960946 15.956037 15.956366 15.955854 15.956305 15.956531 21.398103 20.479065 20.497637 20.497512 2.478414 2.589190 2.528752 1.707997 1.827850 1.652641 2.304313 1.655318 1.383312 1.767310 1.667768 1.608386 1.735410 1.932010 1.446948 1.437340 1.422780 1.650696 1.534396 1.620245 1.574549 1.565379 1.415349 1.405197 1.319440 1.554834 1.382874 1.460325 1.186952 1.458674 1.468630 1.453298 1.279446 1.317778 1.163439 1.265985 1.084976 1.357444 1.236270 1.125318 1.440277 1.285711 1.303137 1.096100 1.546379 1.550818 1.388403 1.112327 1.435283 1.429173 1.078179 1.165234 1.475859 1.434735 1.708403 1.279047 1.445802 1.453286 1.449022 1.720598 1.424692 1.494226 2.008771 2.369643 1.799602 1.162714 1.406657 2.213254 1.807081 1.858023 1.795966 1.410130 1.487238 1.615871 1.713667 2.639765 2.160127 1.715976 1.313485 1.650303 1.676322 1.468647 1.493503 1.604065 1.253477 1.525566 1.322062 1.439805 1.367124 1.216051 1.223660 1.307320 1.269718 1.334032 1.282802 1.287779 1.416597 1.171834 1.294605 1.376686 1.466287 1.271627 1.489582 1.448761 1.314019 1.191052 1.511728 1.420271 1.266978 1.259378 1.369721 1.429521 1.380705 1.232058 1.246161 1.408517 1.520279 1.519280 1.631131 1.432114 1.385213 1.418681 1.403178 1.690663 1.548990 1.639044 1.549034 1.531371 1.413226 1.576615 1.645721 1.497932 1.671702 1.577082 1.633345 1.609877 1.500792 1.536157 1.667844 1.456917 1.484385 1.682066 1.890397 1.790296 1.621010 1.631157 1.919823 1.774694 1.822969 1.910025 1.775223 1.588409 1.669429 1.911463 1.846721 2.041434 1.916675 1.964909 1.839059 2.168609 2.125228 1.961975 2.184658 1.912372 2.129449 2.321215 2.003720 2.079193 1.971532 2.063860 1.824778 2.106264 2.084491 2.091403 1.988875 2.237009 1.936317 2.426954 2.196848 1.984943 2.128352 1.911525 1.853940 2.418414 2.639795 2.265403 2.784712 2.637249 2.412481 2.376441 2.166209 2.102795 2.222461 2.116856 3.076735 2.342370 2.742354 2.502834 2.416915 2.464138 2.608234 2.756227 2.601834 2.667093 2.691527 2.735856 2.746097 2.842878 2.942922 2.731252 2.916164 2.879578 2.883494 2.809562 2.937193 2.878583 2.891313 2.907204 3.015596 2.916856 2.953000 2.931602 2.868763 2.911246 2.853829 2.880721 3.005213 2.770690 2.898397 2.892624 3.072877 2.810532 2.658684 2.826539 2.805281 2.714256 2.812792 2.851755 2.827057 2.721071 2.789273 2.695919 2.922944 2.883678 2.741272 2.775301 2.809713 2.788742 2.884326 3.039230 2.865915 2.767502 2.882323 2.771686 3.188617 2.944068 2.862208 3.021945 2.998284 3.030127 3.641935 4.933057 5.501767 5.454800 16.519226 16.515641 16.580871 34.860991 57.406036 57.406386 57.412948 57.405889 57.407630 57.408664 57.410058 57.406982 57.407123 57.394231 57.394218 57.390898 57.395472 57.392034 57.386907 57.386349 57.388411 57.396754 57.389724 57.383345 57.382757 80.070028 105.847641 105.840489 105.839485 561.923197 1.549079126067D+03 PT32695.200S 2017-11-17T06:13:35.000+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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 0.74381 1.22406 0.97424 1.01006 1.08526 0.92572 1.80065 1.78810 1.80039 0.22765 0.22807 0.22716 0.89503 0.74198 0.89751 0.92581 0.63492 0.88919 1.13227 0.85953 0.94256 0.89278 1.16627 1.27133 1.03140 0.38821 0.45436 0.28137 1.13224 0.85941 0.93790 0.90536 1.03558 1.26936 1.15638 0.19507 0.42914 0.32300 1.13223 0.85941 0.93839 0.91156 1.27206 1.10058 1.09513 0.42506 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9PY 9PZ 10PX 10PY 10PZ 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 0.74383 1.22403 0.97456 1.01041 1.08710 0.92914 1.79841 1.79409 1.79508 0.22803 0.22821 0.22791 0.86401 0.81069 0.82561 0.89596 0.80892 0.81688 1.13235 0.85947 0.94414 0.91922 1.11198 1.21417 1.11176 0.33662 0.43212 0.38683 1.13229 0.85940 0.93760 0.91324 1.03826 1.23256 1.16726 0.23551 0.41502 0.35601 1.13226 0.85942 0.93857 0.91204 1.23679 1.19753 1.01669 0.40556 0.39613 0.20072 1.15930 0.83104 0.81612 0.75347 0.90138 0.93094 1.19905 0.03783 0.11761 0.36036 1.17439 0.81417 0.73237 0.54537 0.80670 0.89306 0.87398 0.06928 0.05903 0.07304 1.17440 0.81417 0.73345 0.52932 0.87215 0.79499 0.90351 0.01087 0.01782 0.12789 1.17430 0.81416 0.72692 0.66508 0.86666 0.88658 0.88808 0.12860 0.13733 0.15304 1.17448 0.81401 0.74596 0.53214 0.91889 0.83830 0.78007 0.12739 0.07670 0.03702 1.17426 0.81431 0.72556 0.68872 0.89995 0.91531 0.88849 0.18783 0.24082 0.14755 1.17425 0.81426 0.72400 0.70778 0.91972 0.88668 0.89967 0.24699 0.17127 0.19943 1.17425 0.81427 0.72427 0.70258 0.89855 0.89225 0.91472 0.18601 0.20234 0.22634 1.17425 0.81421 0.72348 0.71557 0.88138 0.90244 0.92180 0.15653 0.21657 0.23728 1.17442 0.81404 0.74477 0.65954 0.73392 0.86796 0.98064 0.05103 0.11815 0.23436 1.17442 0.81393 0.77297 0.29758 0.83497 0.83654 0.87140 -0.03618 0.16857 -0.00525 1.17438 0.81395 0.76450 0.35080 0.92835 0.86668 0.75652 0.01629 0.20320 -0.03047 1.17432 0.81412 0.74820 0.51373 0.93046 0.81576 0.89134 0.12440 0.26653 0.03118 1.17438 0.81407 0.75370 0.54573 0.91983 0.78522 0.91456 0.17798 0.23100 0.01750 1.17441 0.81413 0.75347 0.54650 0.89375 0.77640 0.93519 -0.00356 0.21782 0.14398 1.17439 0.81418 0.75278 0.52779 0.91364 0.78617 0.91331 0.08086 0.21935 0.04730 1.17447 0.81401 0.77809 0.30008 0.82184 0.81485 0.88901 0.11883 0.06313 -0.14977 1.17432 0.81409 0.75067 0.51322 0.83330 0.85670 0.94478 0.18779 0.09251 0.17225 1.17434 0.81410 0.75027 0.55445 0.84358 0.88486 0.89966 0.21233 0.18319 0.05595 1.17438 0.81406 0.75285 0.52710 0.83697 0.87993 0.89814 0.20650 0.18700 -0.09785 1.17439 0.81411 0.75463 0.52187 0.81439 0.84783 0.95163 0.11735 0.02680 0.15791 1.17447 0.81401 0.74613 0.66174 0.84058 0.82699 0.87213 0.14806 0.07097 -0.01776 0.52142 0.25459 0.51405 0.26291 0.51712 0.28043 0.51821 0.23680 0.51867 0.27583 0.50984 0.28547 0.51392 0.27819 0.51217 0.25343 0.50982 0.25969 0.51046 0.26760 0.51305 0.28658 0.51079 0.27821 0.50848 0.27272 0.51436 0.26110 0.51755 0.26496 0.51049 0.28269 0.50811 0.27037 0.51160 0.23298 0.51341 0.28203 0.47962 0.15253 0.51450 0.25351 0.51097 0.22896 0.51528 0.25462 0.51485 0.25090 0.51168 0.22284 0.51051 0.22817 0.51096 0.23146 0.51133 0.23205 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 Cl O O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.062881 -0.448654 -0.287134 -0.295714 -0.107103 -0.041375 0.021426 -0.440760 -0.044963 -0.682808 -0.744048 -0.735589 -0.743488 -0.378839 0.271050 0.155791 -0.310040 -0.333972 -0.252082 -0.229761 0.375455 -0.339640 -0.372718 -0.179072 -0.180896 -0.137323 0.223993 0.223038 0.202451 0.244984 0.205504 0.204688 0.207888 0.234399 0.230486 0.221942 0.200366 0.210998 0.218792 0.224539 0.217488 0.206814 0.221514 0.255418 0.204557 0.367853 0.231989 0.260076 0.230101 0.234246 0.265486 0.261322 0.257586 0.256622 0.00000 -1.34553223e-02 8.16631332e-01 -1.41508843e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0342 2.0757 -3.5968 4.1529 -159.0529 -162.8724 -166.3667 2.9071 -2.0832 2.1977 3.7111 -0.1084 -3.6027 2.9071 -2.0832 2.1977 -67.0637 49.0640 -249.4233 9.8010 9.6208 -104.3544 -69.6659 60.0009 -97.3542 -11.5800 -7176.2548 -2881.2421 -5300.5929 283.7039 844.8226 280.4913 1093.7129 744.2503 1141.9380 -1792.9466 -2064.9735 -1500.2698 331.0965 302.7031 25.8194 0 -1555.9325004 6.576E-9 2.074E-5 2.7591205,-0.0805793,-2.6785412,2.1613216,-1.5488395,1.633959 C01 [X(C21H28Cl1N1O3)] -0.0134553 0.8166313 -1.4150884 @ 0.000005639 -0.000001980 0.000014231 0.000010485 0.000001121 0.000032324 0.000026726 -0.000078980 -0.000085973 0.000005624 -0.000025321 -0.000019329 0.000023181 -0.000053518 0.000038478 -0.000057119 -0.000037615 -0.000016066 0.000026707 0.000102245 -0.000050554 0.000001325 -0.000011304 -0.000034363 0.000043276 0.000058273 0.000023555 0.000008796 0.000016513 0.000000344 0.000006604 -0.000007243 0.000014069 -0.000005013 -0.000022754 0.000007487 0.000004820 -0.000021363 0.000001205 -0.000020298 0.000055088 0.000018576 -0.000010127 0.000048109 0.000049616 -0.000017123 0.000038195 0.000004923 0.000028129 -0.000022427 -0.000002895 -0.000017112 -0.000002156 0.000005093 -0.000000598 -0.000007194 -0.000020308 -0.000004151 -0.000001556 -0.000008039 -0.000008914 0.000024249 0.000000736 -0.000003839 -0.000006358 -0.000007210 -0.000005831 0.000008972 0.000006354 -0.000000373 0.000002394 -0.000003104 0.000001322 0.000007294 0.000011149 0.000005775 -0.000000954 0.000014450 0.000000059 0.000008616 0.000011137 -0.000004132 -0.000009413 0.000002722 0.000010056 0.000010437 0.000000540 -0.000004358 -0.000009088 0.000007668 -0.000025991 -0.000023230 -0.000018236 0.000008368 -0.000000636 0.000004865 0.000009879 -0.000011433 -0.000002744 -0.000004659 -0.000004097 0.000004771 -0.000002033 -0.000003703 -0.000010657 0.000001426 -0.000006874 -0.000008873 -0.000004471 0.000005926 0.000003383 -0.000006587 -0.000002500 0.000008128 0.000001917 -0.000014313 0.000001995 0.000002801 -0.000010315 0.000006730 -0.000016265 0.000005069 -0.000003693 -0.000004124 -0.000008829 0.000014845 -0.000003064 0.000001936 0.000010070 0.000003643 0.000014587 -0.000012774 -0.000003846 -0.000008597 -0.000018729 -0.000016205 -0.000017594 0.000011777 0.000013063 0.000002454 -0.000000525 0.000000170 0.000000669 -0.000003302 0.000000595 -0.000002318 -0.000005523 -0.000001024 -0.000005936 -0.000006419 -0.000004081 0.000001350 0.000002482 -0.000002336 0.000009535 -0.000008751 0.000002952 0.000008218 0.000011946 0.000000336 0.000008349 0.000002421 349.68259999999975 AuxInfo=1/0/N:10,11,12,13,19,20,17,18,24,25,22,23,8,14,6,7,26,9,21,15,16,1,5,2,3,4/E:(1,2,3,4)(9,10)(11,12)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,19.3,20.3,21.3/rA:54ClOOONCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s2s8;s6;s6;s7;s7;s3s9;s3;s4s15;s15;s16;s17;s18s19;s4;s21;s21;s22;s23;s1s24s25;s6;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s2;s17;s18;s19;s20;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000213396 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C21H28ClNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 349.68259999999975 0 1 AuxInfo=1/0/N:10,11,12,13,19,20,17,18,24,25,22,23,8,14,6,7,26,9,21,15,16,1,5,2,3,4/E:(1,2,3,4)(9,10)(11,12)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,19.3,20.3,21.3/rA:54ClOOONCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s2s8;s6;s6;s7;s7;s3s9;s3;s4s15;s15;s16;s17;s18s19;s4;s21;s21;s22;s23;s1s24s25;s6;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s2;s17;s18;s19;s20;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-897.inp" -scrdir="/scratch/" chk=000213396-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 000213396 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 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000584 0.000084 0.071342 0.023292 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.886894e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2570.2244263911 324 748 324 101 101 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F C21H28ClNO3 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 0 349.68259999999975 AuxInfo=1/0/N:10,11,12,13,19,20,17,18,24,25,22,23,8,14,6,7,26,9,21,15,16,1,5,2,3,4/E:(1,2,3,4)(9,10)(11,12)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,19.3,20.3,21.3/rA:54ClOOONCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s2s8;s6;s6;s7;s7;s3s9;s3;s4s15;s15;s16;s17;s18s19;s4;s21;s21;s22;s23;s1s24s25;s6;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s2;s17;s18;s19;s20;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1934840 0.1418411 0.0960550 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= 23436 NPrTT= 117032 LenC2= 20115 LenP2D= 60980. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 6.30D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 314 314 314 314 314 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1555.45090844703 -1555.56728442000 -0.116375972973 -1555.87151631565 -0.304231895647 -1555.88535248689 -0.013836171238 -1555.92874674431 -0.043394257424 -1555.93221705278 -0.003470308470 -1555.93237783039 -0.000160777611 -1555.93241597652 -0.000038146124 -1555.93242472479 -0.000008748270 -1555.93249248740 -0.000067762611 -1555.93250265530 -0.000010167904 -1555.93250166623 0.000000989071 -1555.93250288686 -0.000001220630 -1555.93250289714 -0.000000010280 -1555.93250289806 -0.000000000919 -1555.93250289837 -0.000000000311 -1555.93250289830 0.000000000075 -1555.93250290 17 1.549079191219e+03 -8.785715955183e+03 3.110479834674e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 338014 IEndB= 338014 NGot= 939524096 MDV= 939308023 LenX= 939308023 LenY= 939202606 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= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 939523228 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= 750000000 NMat= 165 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= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 2.25D-14 1.00D-09 XBig12= 5.04D+02 8.61D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.25D-14 1.00D-09 XBig12= 1.02D+02 2.31D+00. 162 vectors produced by pass 2 Test12= 2.25D-14 1.00D-09 XBig12= 7.85D-01 1.41D-01. 162 vectors produced by pass 3 Test12= 2.25D-14 1.00D-09 XBig12= 6.16D-04 2.79D-03. 91 vectors produced by pass 4 Test12= 2.25D-14 1.00D-09 XBig12= 6.93D-08 1.64D-05. 7 vectors produced by pass 5 Test12= 2.25D-14 1.00D-09 XBig12= 5.02D-12 1.59D-07. 3 vectors produced by pass 6 Test12= 2.25D-14 1.00D-09 XBig12= 2.51D-15 3.69D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 749 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 256.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 264.875 -7.858 307.558 -3.769 18.748 197.784 433.372 -21.591 539.475 -26.071 50.618 360.538 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11662.900S 2017-11-17T07:02:37.000+01:00 -100.69977 -18.81024 -18.80851 -18.75379 -13.97776 -9.98462 -9.97961 -9.97648 -9.96731 -9.96537 -9.95394 -9.92637 -9.92516 -9.92397 -9.92307 -9.92248 -9.92128 -9.92058 -9.91950 -9.91912 -9.91911 -9.91680 -9.88572 -9.87944 -9.87652 -9.87549 -9.17878 -7.00457 -6.99074 -6.99052 -0.99746 -0.97810 -0.92275 -0.82448 -0.81095 -0.79125 -0.76103 -0.71858 -0.70595 -0.70225 -0.69524 -0.68994 -0.66975 -0.65636 -0.62348 -0.61225 -0.60756 -0.58531 -0.57340 -0.56640 -0.54326 -0.53510 -0.52889 -0.50933 -0.48681 -0.48474 -0.45372 -0.44707 -0.44554 -0.44151 -0.43519 -0.42762 -0.41693 -0.41031 -0.40729 -0.40203 -0.40119 -0.39477 -0.39307 -0.38106 -0.37156 -0.36885 -0.36469 -0.35841 -0.35077 -0.34692 -0.34184 -0.34107 -0.33868 -0.33738 -0.33510 -0.32466 -0.31964 -0.31652 -0.31477 -0.30657 -0.29971 -0.29758 -0.29304 -0.28959 -0.28236 -0.27754 -0.26889 -0.26632 -0.26605 -0.24333 -0.23517 -0.22441 -0.21059 -0.19804 -0.14714 -0.05511 -0.05325 -0.04262 -0.03738 -0.01253 0.01463 0.04631 0.06450 0.06884 0.07728 0.08159 0.08433 0.08716 0.09004 0.09836 0.10830 0.10903 0.11365 0.11614 0.12218 0.12401 0.12760 0.12963 0.13440 0.13740 0.13890 0.14305 0.14744 0.15089 0.15210 0.15844 0.15961 0.16148 0.16376 0.17586 0.17791 0.17964 0.18474 0.19060 0.19611 0.19958 0.20218 0.20844 0.21386 0.21735 0.22609 0.22625 0.22916 0.23382 0.23492 0.23846 0.24587 0.25209 0.26043 0.26795 0.27182 0.27827 0.28126 0.28589 0.29111 0.29464 0.29965 0.30199 0.31490 0.32182 0.32371 0.32997 0.33114 0.33635 0.34105 0.34418 0.34558 0.35173 0.35406 0.35653 0.36199 0.36526 0.36789 0.37306 0.37482 0.37577 0.38169 0.38541 0.39242 0.39340 0.39629 0.40364 0.40638 0.41075 0.41533 0.42120 0.42244 0.42694 0.42988 0.43612 0.43892 0.44645 0.44990 0.46156 0.46453 0.47168 0.47658 0.48803 0.49361 0.50285 0.50817 0.52762 0.53115 0.54335 0.56611 0.56942 0.57481 0.59683 0.59847 0.60494 0.60698 0.61480 0.62711 0.64120 0.64265 0.64613 0.67098 0.67486 0.68956 0.70419 0.70601 0.71811 0.73130 0.76863 0.77865 0.79160 0.81292 0.82459 0.84584 0.85241 0.86737 0.88288 0.89415 0.90220 0.91053 0.91130 0.92293 0.93258 0.93687 0.94105 0.94959 0.96296 0.97026 0.97839 0.98968 0.99983 1.01483 1.02929 1.03739 1.04654 1.05561 1.06185 1.06857 1.08049 1.08929 1.10668 1.11669 1.12131 1.12346 1.12966 1.14434 1.14917 1.16140 1.16411 1.17417 1.18879 1.19477 1.19769 1.22157 1.23011 1.23255 1.25222 1.26844 1.29629 1.30562 1.31372 1.33113 1.34178 1.36726 1.38800 1.41052 1.46005 1.47480 1.47870 1.61266 1.72791 1.80162 1.82553 5.87849 5.90887 5.91338 8.81330 22.25242 22.29199 22.45753 22.49670 22.50676 22.52653 22.56028 22.56986 22.57337 22.60493 22.62273 22.62795 22.63601 22.64867 22.65344 22.65839 22.67370 22.68233 22.69006 22.76148 22.76527 31.56562 41.52346 41.56055 41.57551 217.71518 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 Cl O O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.062940 -0.448687 -0.287144 -0.295680 -0.107226 -0.040972 0.021467 -0.441046 -0.045051 -0.682723 -0.744094 -0.735637 -0.743576 -0.378751 0.271189 0.155620 -0.310144 -0.333925 -0.252018 -0.229817 0.375411 -0.339654 -0.372733 -0.179172 -0.180884 -0.137141 0.223881 0.222994 0.202542 0.245095 0.205545 0.204688 0.207856 0.234319 0.230504 0.221928 0.200384 0.211021 0.218810 0.224539 0.217515 0.206831 0.221559 0.255381 0.204544 0.367862 0.232019 0.260056 0.230085 0.234291 0.265526 0.261311 0.257616 0.256627 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 Cl O O O N C C C C C C C C C C C C C C C C C C C C C -0.062940 -0.080825 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.0266 19.9519 25.2878 36.3104 47.2290 55.2899 58.6011 72.4475 82.8421 105.0784 115.4465 122.3162 134.4995 158.5530 189.9774 200.6256 204.7328 234.2449 239.3338 254.6090 268.2804 271.6393 273.6813 293.3097 312.9505 322.3838 331.8393 351.0574 382.6597 397.2887 407.4513 414.8183 420.2983 434.9465 440.8796 449.2145 462.8235 486.5613 492.5024 503.8267 530.1006 540.1067 568.0794 597.9184 619.7524 622.2015 633.4584 691.4832 707.3839 723.9324 729.5623 751.5125 766.6363 801.3410 813.5092 823.9699 824.6822 840.8831 852.4160 877.4311 889.9821 903.7645 906.8442 920.2221 926.6234 935.2159 938.3615 951.6614 953.2381 957.2777 970.1876 993.3944 1006.8001 1034.7281 1056.0937 1061.6564 1068.9413 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