Gaussian 09 GINC-KIMIK2032 CBGUSER 000045298 EM64L-G09RevD.01 10-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 298.2301999999998 0 1 AuxInfo=1/0/N:22,23,10,13,14,24,20,21,18,19,15,16,12,17,6,5,8,7,11,9,4,3,2,1/E:(1,2)(4,5)(7,8)(11,12)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,23.1/rA:49OO1NCCCC3C3C3CC3C3CCC3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;s4;s1s2s4;s5;s1s7;s7;s3;s3;s8;s8;s11;s12;s17s18;s15;s16;s13;s14;s20s21;s5;s6;s6;s10;s10;s10;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24243.inp" -scrdir="/scratch/" chk=000045298.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000045298 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 10 10 10 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 22 23 23 23 24 9 11 9 6 13 14 5 7 8 9 6 10 25 26 27 11 12 15 16 28 29 30 17 18 31 22 32 33 23 34 35 20 36 21 37 19 38 19 39 40 24 41 24 42 43 44 45 46 47 48 49 1.3949 1.3835 1.2241 1.4592 1.4636 1.4635 1.5258 1.4906 1.4944 1.5416 1.5403 1.5328 1.0916 1.097 1.0933 1.3839 1.3852 1.3934 1.3935 1.0954 1.0921 1.0965 1.3824 1.397 1.0845 1.5193 1.0949 1.0974 1.5192 1.0928 1.0973 1.3949 1.0837 1.3949 1.0853 1.3956 1.0842 1.4044 1.0866 1.0866 1.3948 1.0861 1.3949 1.0861 1.0945 1.0956 1.096 1.0942 1.0956 1.0961 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 6 6 13 5 5 5 7 7 8 4 4 4 6 6 10 3 3 3 5 5 26 4 4 11 4 4 15 1 1 2 5 5 5 28 28 29 1 1 7 7 7 18 3 3 3 22 22 32 3 3 3 23 23 34 8 8 20 8 8 21 11 11 19 12 12 19 17 17 18 15 15 24 16 16 24 13 13 13 43 43 44 14 14 14 46 46 47 20 20 21 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 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 22 22 22 23 23 23 23 23 23 24 24 24 11 13 14 14 7 8 9 8 9 9 6 10 25 10 25 25 5 26 27 26 27 27 11 12 12 15 16 16 2 4 4 28 29 30 29 30 30 7 17 17 18 31 31 22 32 33 32 33 33 23 34 35 34 35 35 20 36 36 21 37 37 19 38 38 19 39 39 18 40 40 24 41 41 24 42 42 43 44 45 44 45 45 46 47 48 47 48 48 21 49 49 105.4827 110.5707 110.5821 110.3297 112.3987 111.0349 110.0572 112.703 100.1169 110.0185 112.7335 109.8181 108.1811 109.5222 107.0717 109.4292 112.3731 109.5058 109.9794 110.7628 106.9033 107.1553 108.5515 130.7427 120.7049 119.8876 119.9056 120.2068 123.1403 111.61 125.2493 112.141 115.3273 110.1291 107.4169 105.9318 105.2687 114.2119 123.7279 122.0602 118.2831 121.4428 120.2737 111.1904 110.542 112.0192 105.6351 109.5997 107.5976 111.1878 111.7061 111.9749 104.3667 109.7993 107.4757 119.8975 123.5228 116.5386 119.8939 123.1374 116.9353 117.7944 121.4267 120.7788 120.6091 119.7799 119.611 120.548 119.8244 119.6276 119.996 120.0482 119.9534 119.999 120.0447 119.9543 112.575 111.9396 109.412 109.2068 106.2548 107.1556 112.5159 111.7632 109.5744 109.0133 106.4366 107.2683 120.0067 119.9952 119.9976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 9 9 13 13 13 14 14 14 6 6 6 14 14 14 6 6 6 13 13 13 7 7 7 8 8 8 9 9 9 5 5 8 8 9 9 5 5 7 7 9 9 5 5 7 7 8 8 4 4 4 10 10 10 25 25 25 4 4 4 6 6 6 25 25 25 4 4 12 12 4 4 11 11 4 4 16 16 4 4 15 15 1 1 7 7 7 7 31 31 3 3 3 32 32 32 33 33 33 3 3 3 34 34 34 35 35 35 8 8 36 36 8 8 37 37 11 11 38 38 12 12 39 39 15 15 41 41 16 16 42 42 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 9 9 11 11 6 6 6 6 6 6 13 13 13 13 13 13 14 14 14 14 14 14 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 24 24 24 24 24 24 24 24 2 4 7 17 5 26 27 5 26 27 22 32 33 22 32 33 23 34 35 23 34 35 6 10 25 6 10 25 6 10 25 11 12 11 12 11 12 15 16 15 16 15 16 1 2 1 2 1 2 3 26 27 3 26 27 3 26 27 28 29 30 28 29 30 28 29 30 1 17 1 17 18 31 18 31 20 36 20 36 21 37 21 37 19 38 19 38 19 39 19 39 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 24 41 24 41 24 42 24 42 18 40 18 40 17 40 17 40 21 49 21 49 20 49 20 49 -178.6188 1.6119 -0.9309 179.1001 -177.3128 59.1479 -58.3519 60.1864 -63.3529 179.1472 57.3522 174.3498 -65.6631 -179.9996 -63.002 56.9851 -177.3574 -61.2069 59.4016 60.001 176.1515 -63.2399 53.0445 175.4649 -65.1604 -179.6728 -57.2523 62.1223 -57.61 64.8104 -175.815 -115.7474 63.8964 117.8637 -62.4925 1.0182 -179.338 -37.1173 142.8599 89.999 -90.0238 -159.2026 20.7746 116.868 -62.8954 -1.635 178.6016 -120.4687 59.7679 177.9257 -59.2397 57.1774 55.3393 178.1739 -65.409 -63.221 59.6137 176.0308 -79.6493 43.7238 162.6559 44.656 168.0292 -73.0387 161.7431 -74.8837 44.0483 -0.1365 179.833 -179.8226 0.1469 -179.7861 -0.0051 -0.1789 179.6021 179.9894 -2.4258 0.0123 177.597 -179.9879 2.1796 -0.0108 -177.8433 179.9487 -0.0492 -0.0178 179.9842 0.0892 179.9961 -179.6945 0.2124 -76.7889 46.685 165.3122 163.2575 -73.2685 45.3586 47.6052 171.0791 -70.2937 -74.6789 48.3616 167.1249 164.7404 -72.2191 46.5442 49.7995 172.84 -68.3967 -0.0093 179.4352 -177.7587 1.6858 0.0061 -179.486 177.9704 -1.5218 -0.0723 -179.992 179.9256 0.006 0.0365 179.9563 -179.8706 0.0493 0.0047 179.7587 -179.4403 0.3137 -0.0031 -179.7571 179.4895 -0.2645 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 285 294 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 49 49 49 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= 18915 NPrTT= 95845 LenC2= 16940 LenP2D= 53338. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 5.74D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 285 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00143 0.00291 0.00346 0.00387 0.00553 0.00588 0.00708 0.00745 0.00868 0.01001 0.01574 0.01692 0.01907 0.02070 0.02073 0.02098 0.02106 0.02155 0.02156 0.02160 0.02162 0.02166 0.02171 0.02171 0.02202 0.02220 0.02237 0.02244 0.02461 0.02931 0.03640 0.04193 0.04401 0.04666 0.04965 0.05247 0.05414 0.05448 0.05527 0.05573 0.05578 0.05648 0.05684 0.05704 0.05793 0.05916 0.06800 0.09265 0.09517 0.09535 0.10174 0.12563 0.12815 0.12958 0.12995 0.15215 0.15767 0.15783 0.15878 0.15984 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16003 0.16009 0.16033 0.16044 0.16071 0.16154 0.16388 0.17843 0.17962 0.18423 0.19112 0.20584 0.21795 0.21917 0.21994 0.22008 0.22109 0.22660 0.23434 0.23835 0.24470 0.24930 0.25644 0.26771 0.27950 0.29270 0.29781 0.30546 0.30979 0.31371 0.33207 0.33640 0.33922 0.33984 0.34020 0.34119 0.34128 0.34168 0.34202 0.34249 0.34279 0.34350 0.34394 0.34451 0.34530 0.34658 0.34716 0.34944 0.35205 0.35222 0.35267 0.35269 0.35322 0.35389 0.35450 0.35526 0.35726 0.36940 0.37454 0.38590 0.40469 0.41694 0.42261 0.42869 0.43109 0.44630 0.45680 0.46426 0.46492 0.46956 0.47017 0.47296 0.47545 0.49125 0.93706 RFO step: Lambda=-3.39763496D-08. 1 2 0.00073606 0.00000030 0.00000018 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 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 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 2.73020 2.69139 2.33573 2.80675 2.81416 2.81376 3.00859 2.89508 2.92192 2.93683 2.94054 2.91467 2.09639 2.11005 2.08928 2.66508 2.65705 2.68337 2.67757 2.08729 2.08422 2.08583 2.64396 2.68025 2.06926 2.91042 2.08864 2.11574 2.91134 2.09127 2.11619 2.66557 2.07097 2.67112 2.06849 2.67893 2.06607 2.67692 2.06944 2.06966 2.67235 2.07084 2.66790 2.07052 2.08788 2.08629 2.09018 2.08823 2.08629 2.09046 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-0.00003 -0.00008 -0.00005 -0.00005 -0.00001 0.00006 0.00003 0.00001 -0.00003 2.73030 2.69131 2.33569 2.80683 2.81424 2.81381 3.00841 2.89508 2.92194 2.93688 2.94058 2.91470 2.09638 2.11003 2.08932 2.66507 2.65704 2.68336 2.67758 2.08727 2.08422 2.08580 2.64397 2.68024 2.06926 2.91041 2.08862 2.11572 2.91133 2.09130 2.11620 2.66557 2.07096 2.67109 2.06850 2.67891 2.06607 2.67692 2.06943 2.06967 2.67233 2.07084 2.66791 2.07052 2.08789 2.08630 2.09019 2.08824 2.08629 2.09046 2.07024 1.87820 1.97539 1.95924 1.97097 1.94950 1.95527 1.89198 1.93512 1.77267 1.95124 1.94511 1.97674 1.84029 1.92885 1.87096 1.89612 1.94824 1.93526 1.89616 1.92570 1.89019 1.86558 1.90594 2.30232 2.07490 2.08511 2.13053 2.06653 2.09612 1.91264 2.27415 1.93838 1.95361 1.88759 1.88556 1.89898 1.89878 1.95492 2.16490 2.16335 2.07420 2.11304 2.09585 1.97291 1.87851 1.94147 1.89398 1.91567 1.85664 1.97400 1.88010 1.94110 1.89543 1.91749 1.85062 2.11048 2.09771 2.07488 2.10711 2.09980 2.07615 2.03469 2.11727 2.13122 2.10897 2.08746 2.08674 2.11023 2.08292 2.09003 2.09876 2.08852 2.09590 2.10199 2.08572 2.09547 1.95455 1.92391 1.92573 1.88267 1.87823 1.89700 1.95414 1.92288 1.92776 1.88162 1.87680 1.89889 2.08148 2.10047 2.10122 -3.13666 0.02798 -0.02202 3.12325 -2.53693 1.59149 -0.45379 1.48984 -0.66493 -2.71021 1.30553 -2.88640 -0.85897 -2.72725 -0.63598 1.39145 -2.69527 -0.60046 1.42047 1.32920 -2.85917 -0.83824 1.04156 -3.05372 -0.98269 -3.05860 -0.87070 1.20033 -0.89730 1.29061 -2.92155 -2.00367 1.14599 2.08535 -1.04817 0.00967 -3.12385 -0.87187 2.31874 1.31906 -1.77351 -2.99961 0.19100 2.03246 -1.08300 -0.02288 -3.13834 -2.08701 1.08072 -2.83743 -0.67724 1.35910 1.23148 -2.89152 -0.85518 -0.83206 1.32813 -2.91872 -0.98740 1.12173 -3.06999 1.20921 -2.96485 -0.87338 -3.02588 -0.91674 1.17473 0.00696 -3.13831 -3.14149 -0.00358 3.14069 0.01353 0.00781 -3.11936 -3.08911 0.06926 0.00526 -3.11955 3.08606 -0.07274 -0.00702 3.11738 3.13527 -0.00680 -0.00221 3.13891 -0.00647 -3.14150 3.12084 -0.01419 -1.05653 1.03958 3.13493 -3.13889 -1.04278 1.05257 1.12204 -3.06504 -0.96969 -1.07823 1.01558 3.11392 3.11893 -1.07044 1.02790 1.10206 -3.08731 -0.98897 0.00090 -3.13695 3.12592 -0.01193 0.00266 3.13961 -3.12197 0.01499 0.00366 3.14149 -3.13746 0.00038 0.00061 -3.13721 3.13564 -0.00218 -0.00535 -3.14155 3.13248 -0.00372 0.00360 3.13980 -3.13333 0.00287 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000007 0.003010 0.000736 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.908661e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 10 10 10 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 22 23 23 23 24 9 11 9 6 13 14 5 7 8 9 6 10 25 26 27 11 12 15 16 28 29 30 17 18 31 22 32 33 23 34 35 20 36 21 37 19 38 19 39 40 24 41 24 42 43 44 45 46 47 48 49 1.4448 1.4242 1.236 1.4853 1.4892 1.489 1.5921 1.532 1.5462 1.5541 1.5561 1.5424 1.1094 1.1166 1.1056 1.4103 1.406 1.42 1.4169 1.1045 1.1029 1.1038 1.3991 1.4183 1.095 1.5401 1.1053 1.1196 1.5406 1.1066 1.1198 1.4106 1.0959 1.4135 1.0946 1.4176 1.0933 1.4166 1.0951 1.0952 1.4141 1.0958 1.4118 1.0957 1.1049 1.104 1.1061 1.105 1.104 1.1062 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 6 6 13 5 5 5 7 7 8 4 4 4 6 6 10 3 3 3 5 5 26 4 4 11 4 4 15 1 1 2 5 5 5 28 28 29 1 1 7 7 7 18 3 3 3 22 22 32 3 3 3 23 23 34 8 8 20 8 8 21 11 11 19 12 12 19 17 17 18 15 15 24 16 16 24 13 13 13 43 43 44 14 14 14 46 46 47 20 20 21 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 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 22 22 22 23 23 23 23 23 23 24 24 24 11 13 14 14 7 8 9 8 9 9 6 10 25 10 25 25 5 26 27 26 27 27 11 12 12 15 16 16 2 4 4 28 29 30 29 30 30 7 17 17 18 31 31 22 32 33 32 33 33 23 34 35 34 35 35 20 36 36 21 37 37 19 38 38 19 39 39 18 40 40 24 41 41 24 42 42 43 44 45 44 45 45 46 47 48 47 48 48 21 49 49 107.614 113.1873 112.2474 112.9298 111.695 112.0194 108.4064 110.8811 101.5679 111.7993 111.4434 113.2562 105.4346 110.5116 107.2121 108.6422 111.6308 110.8807 108.6445 110.3347 108.2925 106.8913 109.2017 131.9184 118.8785 119.4632 122.075 118.4045 120.1031 109.587 130.294 111.0575 111.9371 108.1511 108.0352 108.8038 108.7913 112.0065 124.038 123.9551 118.8449 121.0708 120.0792 113.0435 107.6238 111.24 108.5148 109.7614 106.378 113.1089 107.7173 111.2131 108.603 109.8584 106.0367 120.9214 120.1881 118.8837 120.7273 120.3117 118.9538 116.5789 121.3096 122.1115 120.8363 119.5997 119.563 120.9048 119.3439 119.7509 120.2496 119.6649 120.0851 120.4355 119.503 120.0609 111.9929 110.233 110.3324 107.87 107.6117 108.689 111.9645 110.1768 110.4494 107.8127 107.5317 108.7941 119.2601 120.3478 120.3913 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 9 9 13 13 13 14 14 14 6 6 6 14 14 14 6 6 6 13 13 13 7 7 7 8 8 8 9 9 9 5 5 8 8 9 9 5 5 7 7 9 9 5 5 7 7 8 8 4 4 4 10 10 10 25 25 25 4 4 4 6 6 6 25 25 25 4 4 12 12 4 4 11 11 4 4 16 16 4 4 15 15 1 1 7 7 7 7 31 31 3 3 3 32 32 32 33 33 33 3 3 3 34 34 34 35 35 35 8 8 36 36 8 8 37 37 11 11 38 38 12 12 39 39 15 15 41 41 16 16 42 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 9 9 11 11 6 6 6 6 6 6 13 13 13 13 13 13 14 14 14 14 14 14 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 24 24 24 24 24 24 24 2 4 7 17 5 26 27 5 26 27 22 32 33 22 32 33 23 34 35 23 34 35 6 10 25 6 10 25 6 10 25 11 12 11 12 11 12 15 16 15 16 15 16 1 2 1 2 1 2 3 26 27 3 26 27 3 26 27 28 29 30 28 29 30 28 29 30 1 17 1 17 18 31 18 31 20 36 20 36 21 37 21 37 19 38 19 38 19 39 19 39 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 24 41 24 41 24 42 24 42 18 40 18 40 17 40 17 40 21 49 21 49 20 49 20 -179.7228 1.5842 -1.2533 178.9635 -145.3598 91.1784 -26.0098 85.3578 -38.1039 -155.2922 74.7538 -165.4307 -49.2697 -156.3131 -36.4976 79.6634 -154.4532 -34.4245 81.3663 76.1307 -163.8406 -48.0498 59.703 -174.9486 -56.2894 -175.2196 -49.8712 68.788 -51.3878 73.9606 -167.3802 -114.8214 65.6356 119.4717 -60.0713 0.5386 -179.0043 -49.9784 132.8179 75.5469 -101.6568 -171.888 10.9082 116.471 -62.0465 -1.2903 -179.8079 -119.5655 61.917 -162.5955 -38.8249 77.8463 70.5444 -165.6851 -49.0139 -47.6972 76.0734 -167.2554 -56.551 64.294 -175.8721 69.2965 -169.8585 -50.0246 -173.3394 -52.4944 67.3395 0.404 -179.8126 -179.9844 -0.201 179.9504 0.7763 0.4433 -178.7308 -177.0042 3.9541 0.3022 -178.7396 176.8302 -4.1523 -0.402 178.6155 179.6294 -0.396 -0.1282 179.8463 -0.369 -179.9934 178.8135 -0.8109 -60.5499 59.554 179.6053 -179.8529 -59.749 60.3023 64.2802 -175.616 -55.5646 -61.7869 58.1877 178.4087 178.6922 -61.3332 58.8878 63.1306 -176.8948 -56.6737 0.048 -179.7356 179.1021 -0.6815 0.1535 179.8843 -178.8772 0.8537 0.2087 179.9929 -179.7657 0.0186 0.0359 -179.7475 179.6604 -0.123 -0.302 -179.9951 179.4807 -0.2124 0.2025 179.8955 -179.5268 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 298.2301999999998 AuxInfo=1/0/N:22,23,10,13,14,24,20,21,18,19,15,16,12,17,6,5,8,7,11,9,4,3,2,1/E:(1,2)(4,5)(7,8)(11,12)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,23.1/rA:49OO1NCCCC3C3C3CC3C3CCC3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;s4;s1s2s4;s5;s1s7;s7;s3;s3;s8;s8;s11;s12;s17s18;s15;s16;s13;s14;s20s21;s5;s6;s6;s10;s10;s10;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.304570 0.000000 4.923951 4.666411 0.000000 2.430267 2.460250 3.848144 0.000000 3.473543 3.070528 2.492608 1.525820 0.000000 3.512967 3.564960 1.459238 2.552885 1.540326 0.000000 2.323748 3.519218 4.343327 1.490617 2.506671 2.965561 0.000000 3.476954 3.028665 4.981905 1.494437 2.489656 3.871593 2.484917 0.000000 1.394929 1.224052 4.319698 1.541576 2.513558 2.988720 2.325012 2.487384 0.000000 4.266322 2.934964 2.914113 2.502652 1.532753 2.509952 3.843300 2.918046 3.004188 0.000000 1.383539 3.388552 4.901250 2.334464 3.410452 3.458594 1.383894 3.406058 2.211423 4.595350 0.000000 3.617235 4.875171 4.840601 2.614538 3.262775 3.670171 1.385168 3.239609 3.700582 4.708642 2.406549 0.000000 5.475405 5.504641 1.463557 4.954012 3.789205 2.402534 5.202276 6.238807 5.164460 4.249256 5.475626 5.666789 0.000000 5.850518 5.686829 1.463476 4.334853 2.918763 2.402633 4.698379 5.239750 5.210656 3.459876 5.547724 4.811879 2.402504 0.000000 4.770101 4.245119 5.203100 2.500070 2.869152 4.368616 3.315222 1.393442 3.769439 3.176637 4.499020 3.595189 6.581528 5.090646 0.000000 3.623849 3.030370 6.150511 2.500319 3.704088 4.972577 3.315695 1.393467 2.768915 3.871527 3.826285 4.174608 7.338426 6.557844 2.416045 0.000000 2.439131 4.671528 5.825974 3.660505 4.640144 4.463748 2.420201 4.639601 3.547974 5.919215 1.382447 2.825069 6.170129 6.397535 5.636439 4.979825 0.000000 4.133122 5.844097 5.767232 3.832516 4.521820 4.619706 2.388360 4.507342 4.622862 6.004925 2.754064 1.397042 6.334092 5.757010 4.929697 5.246345 2.431538 0.000000 3.679316 5.760867 6.204048 4.237050 5.085322 4.955204 2.768487 5.079396 4.563128 6.515874 2.378685 2.433534 6.564133 6.479488 5.802607 5.584616 1.395593 1.404402 0.000000 5.873217 5.186689 6.510250 3.781968 4.220424 5.741090 4.544150 2.413566 4.871786 4.261409 5.652670 4.723338 7.918714 6.322017 1.394945 2.789842 6.732400 5.960264 6.853150 0.000000 4.987212 4.250067 7.289606 3.782030 4.826923 6.212933 4.544408 2.413471 4.146292 4.801697 5.133337 5.177945 8.558051 7.553609 2.789737 1.394861 6.193030 6.224643 6.669523 2.416003 0.000000 5.085396 5.062461 2.461262 5.165655 4.266629 2.857101 5.475154 6.521328 4.912325 4.551413 5.403688 6.215639 1.519309 3.759559 7.132506 7.407195 6.084280 6.815244 6.756421 8.463358 8.696008 0.000000 7.263864 6.905098 2.461095 5.775484 4.296355 3.757306 6.215950 6.590853 6.577461 4.477813 7.037400 6.295871 2.881262 1.519231 6.315234 7.894572 7.865243 7.198270 7.928965 7.433644 8.814727 4.277834 0.000000 5.962619 5.188615 7.444076 4.281233 5.034299 6.535762 5.047647 2.786797 5.022429 4.963957 5.916638 5.408489 8.812797 7.452310 2.415898 2.416005 6.972534 6.538030 7.236763 1.394750 1.394915 9.165145 8.611921 0.000000 4.307490 4.088873 2.734776 2.135189 1.091574 2.133386 2.774963 2.727984 3.450297 2.157304 3.947188 3.057954 4.089383 2.569241 2.594661 4.097475 5.042655 4.363974 5.199932 3.923046 5.044433 4.886120 3.945002 4.974527 0.000000 3.497419 4.190428 2.098083 2.810837 2.184994 1.097050 2.631971 4.194662 3.353806 3.473064 3.070424 3.065322 2.639734 2.674196 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4.331297 4.878488 4.001975 3.847602 6.237452 6.627445 6.996340 5.008349 4.887716 3.896936 5.735141 5.396727 3.095420 3.802489 2.574703 0.000000 5.075876 3.780925 4.027291 2.925765 2.205991 3.514892 4.298923 2.748932 3.728524 1.102921 5.298845 4.993014 5.096593 4.867062 2.804834 3.577663 6.642260 6.392602 7.093904 3.664906 4.286846 4.936125 5.455413 4.332746 2.484696 4.377624 3.746664 1.786276 0.000000 5.309584 4.127331 2.679533 3.553093 2.158224 2.678068 4.740157 4.070090 4.121515 1.103773 5.579311 5.442388 3.500454 3.774069 4.255694 5.026560 6.846326 6.727608 7.332435 5.314118 5.951600 3.244059 4.259884 6.084167 2.525244 3.758886 2.830384 1.795627 1.794167 0.000000 4.532531 5.504505 4.820316 3.001511 3.399275 4.146458 2.182937 3.274362 4.374651 4.683156 3.428592 1.095006 6.232079 4.385821 2.964813 4.487180 3.966505 2.183456 3.454766 4.021072 5.245464 7.163403 5.318642 5.060315 2.753166 3.798195 5.070920 5.417888 4.702822 5.254973 0.000000 6.636045 6.497260 2.106168 5.958224 4.588444 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5.091092 5.511388 7.789914 8.735551 4.192799 2.190811 8.848186 3.738741 2.676330 3.715624 5.642123 5.824701 4.729074 4.789240 2.649359 2.714529 1.778599 0.000000 5.124125 5.010292 4.812961 2.761656 2.809746 4.220526 3.231930 2.186862 4.266208 3.318491 4.607738 3.146416 6.259005 4.858120 1.095908 3.436232 5.646805 4.498661 5.574834 2.164275 3.910492 6.743078 5.491696 3.433955 2.182422 4.498733 4.975505 4.154570 2.832614 3.955718 2.429509 6.829969 6.781360 3.973069 5.685122 0.000000 3.321209 2.551463 6.464218 2.815397 4.099527 5.115522 3.698466 2.184333 2.495439 4.235673 3.896796 4.784130 7.416480 7.234546 3.436281 1.094597 5.069191 5.781663 5.899489 3.913362 2.166594 7.395049 8.407747 3.434862 4.748196 5.269330 5.016088 3.886286 4.102965 5.332882 5.117736 8.414023 7.534223 6.662110 7.760037 4.353313 0.000000 2.775417 5.093739 6.454772 4.569986 5.580569 5.252027 3.466465 5.584280 4.153306 6.887037 2.177778 3.964823 7.083130 6.548678 6.544311 5.931734 1.093317 3.466858 2.202905 7.623482 7.104597 7.901116 8.052027 7.876381 5.968980 4.306439 5.386398 6.847438 7.452957 7.587648 5.059654 7.893946 6.485923 6.079941 6.216231 6.670211 5.557802 0.000000 5.283917 7.013527 6.302357 4.843386 5.434804 5.651951 3.424281 5.357682 5.779067 6.897414 3.866492 2.178363 7.492296 5.576108 5.308328 6.305718 3.451545 1.095099 2.176384 6.203947 7.076046 8.673068 6.583794 7.036665 4.953698 4.860427 6.510120 7.500170 7.090522 7.430331 2.508089 7.926059 7.366477 4.622865 5.479541 4.916799 6.701355 4.367846 0.000000 4.653635 6.869486 6.997563 5.423612 6.271676 6.099602 3.917973 6.236987 5.707664 7.767772 3.394769 3.453039 7.868134 6.548175 6.713141 6.876866 2.175063 2.178513 1.095219 7.699266 7.842254 8.996454 7.843211 8.221063 6.204413 5.074846 6.645758 8.068582 8.182477 8.378276 4.352389 8.441896 7.402737 5.855910 6.153870 6.580715 6.879990 2.535677 2.500349 0.000000 6.918493 6.536116 7.196142 4.734565 5.080495 6.591507 5.249732 3.450628 6.005465 5.121940 6.496539 5.091842 8.603706 7.277130 2.172698 3.914861 7.466064 6.255214 7.336777 1.095842 3.434086 8.892419 7.717617 2.180445 4.610043 6.910422 7.206857 5.768713 4.229465 5.793603 4.344742 9.165149 9.184505 6.394895 8.139016 2.482319 5.009141 8.443557 6.500521 8.258792 0.000000 5.713776 4.916257 8.389423 4.764755 5.891297 7.196622 5.545816 3.447081 4.909983 5.759280 6.011270 6.232735 9.478727 9.035369 3.910456 2.173444 7.036575 7.227237 7.581773 3.434140 1.095671 9.397694 10.001132 2.177926 6.244725 7.433527 7.235721 5.581246 5.167309 6.808968 6.251913 10.398441 9.753416 8.332284 9.699473 5.006118 2.483023 7.593649 7.929783 8.494273 4.344444 0.000000 5.303148 4.276977 2.825298 4.891735 3.795909 2.915427 5.784174 5.991769 4.574852 3.460911 5.956461 6.751314 2.206175 4.274418 6.683059 6.715024 7.014729 7.704195 7.819027 7.891959 7.921579 1.104861 5.022255 8.455369 4.555926 3.754521 2.165861 3.157257 4.499345 3.022752 6.989801 3.099629 2.581295 4.891812 4.668052 6.481245 6.542168 7.396186 8.551448 8.731546 8.549701 8.598194 0.000000 6.657920 5.646345 2.790452 5.705154 4.274761 3.603416 6.598006 6.640750 5.812547 3.743324 7.066913 7.312154 2.183331 4.002238 6.988078 7.543838 8.125081 8.336879 8.699910 8.128061 8.613287 1.104018 4.181579 8.883701 4.680432 4.554322 3.348665 3.843553 4.604509 2.836210 7.305961 2.498747 3.106783 4.763126 4.598283 6.578799 7.598186 8.655498 9.033813 9.617132 8.586691 9.391712 1.785547 0.000000 6.778111 6.010629 3.476059 6.461523 5.236463 4.131201 7.164488 7.628453 6.228317 4.998259 7.305332 7.969610 2.186144 4.629188 8.199021 8.446696 8.194718 8.793732 8.894931 9.431930 9.650787 1.106077 5.030102 10.105403 5.789339 4.808660 3.604749 4.862458 5.998873 4.312400 8.176577 2.504923 2.500755 5.529317 4.822923 7.844371 8.302799 8.524618 9.547281 9.709227 9.994894 10.360300 1.784272 1.795783 0.000000 7.638418 7.667155 2.835829 6.449960 5.019224 4.276019 6.606697 7.461639 7.186479 5.414818 7.310104 6.583052 2.940837 2.206391 7.338463 8.771151 7.953347 7.264663 7.912107 8.537551 9.798954 3.988642 1.105043 9.703749 4.631971 4.639699 4.911454 6.142907 6.070926 4.641505 6.353904 2.154524 3.656015 3.101875 2.575477 6.464819 9.113917 8.667981 7.542138 8.613810 8.684130 10.799172 4.871484 3.842767 4.498727 0.000000 7.257411 7.127550 2.780693 5.578767 4.139621 3.970829 5.870542 6.302448 6.598448 4.438142 6.854794 5.751409 3.607199 2.183042 5.934029 7.648139 7.652774 6.652337 7.538206 7.016269 8.517519 4.445768 1.104018 8.249393 3.494314 4.484622 4.787786 5.371073 4.836269 3.737021 5.285664 3.283074 4.488430 2.510818 3.108251 4.997313 8.160191 8.517258 6.895841 8.349674 7.053672 9.555288 5.081531 4.058706 5.258166 1.785043 0.000000 7.636005 8.013729 3.477852 6.289026 5.069899 4.610036 6.145201 7.178532 7.296765 5.779872 6.994362 5.753194 4.147647 2.188173 6.840412 8.573886 7.484838 6.300126 7.141515 7.979878 9.509986 5.382490 1.106223 9.255975 4.365592 4.715271 5.520207 6.674790 6.257987 5.235804 5.377041 3.635130 4.694848 2.499994 2.511718 5.844861 9.051788 8.313097 6.356250 7.768059 7.998616 10.566727 6.080967 5.279625 6.044879 1.783626 1.797083 0.000000 7.165977 6.520158 8.705065 5.492908 6.283097 7.796443 6.160394 3.948165 6.266907 6.127845 7.066391 6.373212 9.990976 9.075341 3.443188 3.446017 8.053408 7.440918 8.204522 2.182998 2.181342 10.047563 9.740885 1.095526 6.213700 8.100964 8.130649 6.361784 5.234902 7.013935 5.971025 10.734487 10.460542 8.249234 9.877156 4.337255 4.338175 8.843821 7.863744 9.106755 2.516992 2.514871 9.459602 9.829326 11.104536 10.642919 9.124785 10.154586 0.000000 0.2908665 0.1843470 0.1580870 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= 277 278 278 278 278 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 18915 NPrTT= 95845 LenC2= 16829 LenP2D= 52673. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 6.45D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 278 279 280 280 280 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1018.52945816025 -1018.69065853269 -0.161200372436 -1018.77153324919 -0.080874716500 -1018.07350468825 0.698028560937 -1018.97017280770 -0.896668119453 -1019.02478155018 -0.054608742473 -1019.02855945786 -0.003777907682 -1019.02871296226 -0.000153504402 -1019.02878753362 -0.000074571358 -1019.02879541151 -0.000007877889 -1019.02847870815 0.000316703356 -1019.02847948672 -0.000000778574 -1019.02847927659 0.000000210139 -1019.02847967568 -0.000000399094 -1019.02847970526 -0.000000029579 -1019.02847970690 -0.000000001642 -1019.02847970730 -0.000000000396 -1019.02847970738 -0.000000000083 -1019.02847970737 0.000000000015 -1019.02847971 19 1.015576616930e+03 -6.659681984452e+03 2.480876025274e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825478. IVT= 274428 IEndB= 274428 NGot= 939524096 MDV= 49019559 LenX= 49019559 LenY= 48935018 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.49172245e-01 -3.94772518e-01 1.76282566e+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 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 0.001455454 -0.006382253 -0.020013335 0.000000848 0.003560284 -0.024831926 -0.001541996 0.006307512 0.001740663 0.004164467 -0.015070986 -0.004707606 0.015062503 0.011861726 -0.011663799 -0.011971262 0.002285660 -0.003871218 -0.002371388 0.007591304 0.007117442 0.002920636 -0.002791210 -0.002751178 0.001603989 0.029682884 -0.000214855 0.010903738 0.015641207 0.000425961 0.000463029 -0.027239916 0.015974191 -0.000046942 0.002688006 0.007364265 0.005417644 0.006613692 -0.017397272 0.006661818 0.018003260 -0.000433527 -0.006840364 0.005913488 0.013614492 -0.013934537 -0.002484446 -0.003969452 0.000936325 -0.013170294 -0.010480782 0.000422512 -0.007089437 0.010110587 0.000094766 -0.005596238 0.008404036 -0.001496421 0.004523141 0.007246071 -0.008326364 -0.000961749 -0.003808940 0.006528290 -0.009570996 -0.007692551 0.008574919 0.003482125 0.010264705 -0.012112804 0.007839981 0.001356904 -0.004744837 0.000405036 0.007743246 -0.002788839 -0.013527857 0.008352143 0.002922138 -0.001016651 -0.007088330 0.000580877 -0.002887841 -0.003574469 -0.008205361 -0.002429995 0.001058529 0.006399636 0.002087512 0.002385408 -0.001236759 0.005954474 0.004362221 0.001661316 0.005744285 0.005566147 0.002064660 -0.011564445 0.010120543 -0.010444272 -0.000092432 -0.002856747 -0.000431868 -0.012230015 0.009700558 0.008759295 -0.000599121 0.000535673 0.005135102 -0.003467491 -0.005004990 0.000283290 -0.004098454 -0.005683772 -0.000189519 -0.001812147 0.005742340 0.000110680 -0.005590310 0.001172666 -0.000175352 0.004142592 0.005118927 -0.004981678 -0.000789314 -0.004018711 -0.004339145 -0.003900874 -0.002777314 -0.003029372 0.004758123 -0.001518364 0.006349376 -0.002329931 -0.002175861 0.006281180 -0.001513963 -0.000869068 -0.000655924 0.002178105 -0.005457361 -0.000213066 0.003220601 0.006421728 -0.005680418 0.003723364 0.000961980 0.029682884 0.007797232 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1019.05982421159 -1019.05983057882 -0.000006367234 -1019.05983050855 0.000000070275 -1019.05983061210 -0.000000103549 -1019.05983061612 -0.000000004020 -1019.05983061818 -0.000000002065 -1019.05983061831 -0.000000000131 -1019.05983061836 -0.000000000044 -1019.05983062 8 1.013813297021e+03 -6.566688477980e+03 2.435517691472e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825478. IVT= 274428 IEndB= 274428 NGot= 939524096 MDV= 49019559 LenX= 49019559 LenY= 48935018 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 1.13245 0.85915 0.95803 0.91033 1.23856 1.09213 1.07264 0.46160 0.24487 0.25488 1.13253 0.85908 0.97978 0.85533 1.00719 1.27282 1.09575 0.35830 0.39635 0.21309 1.15940 0.83088 0.82619 0.77604 0.90361 1.20695 0.89625 0.06302 0.41189 0.03357 1.17430 0.81367 0.71173 0.71211 0.88579 0.87922 0.83887 0.09335 -0.04435 0.00773 1.17440 0.81395 0.72682 0.59219 0.82076 0.85569 0.91149 0.01929 -0.02047 0.15441 1.17432 0.81407 0.72402 0.70262 0.81923 0.88240 0.93225 0.02269 0.16115 0.19224 1.17432 0.81380 0.74501 0.42954 0.80057 0.88561 0.92553 0.23310 -0.17061 -0.10415 1.17440 0.81383 0.74988 0.43811 0.86892 0.82616 0.88060 -0.12504 0.01402 -0.11774 1.17468 0.81365 0.80074 0.33768 0.71681 0.78487 0.91453 0.16538 0.16662 0.08303 1.17420 0.81425 0.71955 0.73320 0.93861 0.87758 0.90576 0.21417 0.17461 0.20419 1.17441 0.81382 0.77001 0.35491 0.83186 0.97627 0.74251 0.20583 -0.06758 0.03666 1.17437 0.81400 0.75060 0.56166 0.76379 0.93823 0.91552 0.23004 0.13878 0.08326 1.17435 0.81424 0.73419 0.61673 0.83535 0.91606 0.87031 0.12168 0.17303 0.07451 1.17436 0.81422 0.73328 0.62361 0.92904 0.90017 0.79188 0.15733 0.14934 0.05746 1.17436 0.81400 0.74983 0.54911 0.91362 0.83595 0.87252 0.13129 0.16029 0.18344 1.17437 0.81399 0.75105 0.57878 0.89048 0.84059 0.88661 0.04544 0.21131 0.19581 1.17433 0.81411 0.74846 0.55092 0.78223 0.92759 0.92248 0.24425 0.14346 0.04088 1.17440 0.81414 0.75252 0.53420 0.76571 0.90310 0.93871 0.25102 -0.03396 0.15485 1.17442 0.81416 0.75545 0.54013 0.75371 0.93632 0.90908 0.24414 0.08267 -0.00183 1.17441 0.81410 0.75339 0.54016 0.89253 0.83626 0.87775 0.00944 0.20519 0.15942 1.17441 0.81410 0.75480 0.53492 0.90720 0.82291 0.87410 0.12327 0.11997 0.11319 1.17426 0.81434 0.72680 0.68172 0.91899 0.90806 0.87858 0.21494 0.20406 0.14883 1.17426 0.81433 0.72669 0.67748 0.90842 0.89194 0.90404 0.20541 0.17634 0.20022 1.17442 0.81415 0.75500 0.54229 0.90952 0.83238 0.86178 0.12829 0.16734 0.05791 0.51758 0.28067 0.51494 0.25401 0.51614 0.26013 0.50794 0.24557 0.51191 0.25562 0.50708 0.25026 0.51542 0.24867 0.51808 0.28103 0.51311 0.29567 0.51879 0.27222 0.51238 0.29655 0.51830 0.26220 0.51559 0.23758 0.51064 0.23087 0.51533 0.25541 0.51505 0.25179 0.51627 0.25697 0.51563 0.25623 0.51212 0.26908 0.50930 0.26923 0.50940 0.28380 0.51227 0.27764 0.50913 0.26613 0.50954 0.28406 0.51567 0.25357 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 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 -0.224630 -0.170225 -0.107801 -0.072435 -0.048519 -0.424984 0.267286 0.476873 0.042001 -0.756124 0.161304 -0.370243 -0.330455 -0.330678 -0.384406 -0.388434 -0.348714 -0.254693 -0.208235 -0.262657 -0.238867 -0.670580 -0.679137 -0.243064 0.201758 0.231049 0.223733 0.246489 0.232470 0.242655 0.235909 0.200891 0.191219 0.208996 0.191065 0.219503 0.246827 0.258491 0.229253 0.233162 0.226759 0.228144 0.218798 0.221462 0.206796 0.210097 0.224743 0.206396 0.230756 0.00000 1.92041854e-01 9.48163650e-04 1.67854566e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4881 0.0024 4.2664 4.2943 -133.5252 -138.2656 -146.1706 -4.8016 -0.3291 -1.9385 5.7952 1.0549 -6.8501 -4.8016 -0.3291 -1.9385 -63.7817 -53.9426 32.2012 -35.7737 27.9597 -32.8799 -18.7068 -1.0730 22.3916 -5.8738 -5551.8297 -2702.0266 -2058.9025 -197.2291 69.4352 -63.4191 191.7925 -18.2158 178.5172 -1472.5570 -1303.9901 -795.3930 113.6537 -46.5478 -20.2320 0 -1019.0598306 8.033E-9 1.378E-5 4.3086203,0.7842866,-5.092907,-3.5698936,-0.244696,-1.4411935 C01 [X(C21H25N1O2)] 0.1920419 0.0009482 1.6785457 @ 0.000010554 -0.000045613 0.000026775 0.000007851 -0.000025651 0.000021547 -0.000019151 0.000034318 0.000014921 0.000040315 0.000033031 0.000024507 -0.000040589 -0.000032778 -0.000012615 -0.000028248 -0.000020645 -0.000008771 -0.000000270 -0.000020135 0.000003532 -0.000001602 0.000002895 0.000014574 -0.000027894 0.000062011 -0.000030903 0.000015244 0.000015867 -0.000012185 0.000007694 0.000015782 -0.000049581 -0.000003576 0.000003040 0.000006484 0.000025731 0.000002820 -0.000012287 0.000023695 0.000003495 0.000009666 -0.000009482 -0.000005415 0.000003705 -0.000019749 -0.000000559 0.000009633 0.000001681 -0.000002943 0.000007554 0.000002307 -0.000000881 -0.000003470 -0.000000206 0.000007004 -0.000011746 -0.000004108 -0.000002562 -0.000003986 0.000007836 -0.000002420 0.000000080 0.000008169 0.000000215 -0.000004035 -0.000008285 -0.000002341 0.000011475 0.000002920 -0.000005120 0.000010335 0.000021597 0.000000365 -0.000001494 -0.000002767 0.000008933 -0.000002383 0.000006632 -0.000005177 -0.000005854 0.000000098 0.000007504 0.000007321 -0.000004278 -0.000005244 0.000004720 -0.000013064 -0.000005315 0.000001290 0.000000803 -0.000000821 -0.000006766 -0.000003089 -0.000004313 -0.000009789 -0.000002110 0.000003217 -0.000006663 0.000000390 -0.000003605 0.000009075 -0.000000802 -0.000006284 -0.000000501 -0.000002645 0.000002007 -0.000000440 0.000003441 0.000001370 0.000000190 0.000002382 0.000000616 -0.000000238 0.000004071 -0.000007632 -0.000004133 0.000005376 -0.000003165 -0.000002871 0.000002102 -0.000005059 0.000004186 -0.000001098 -0.000003108 0.000004991 -0.000001633 0.000003003 0.000003808 -0.000003864 0.000005927 0.000001114 -0.000003070 0.000007219 0.000000166 -0.000000170 0.000000858 -0.000001824 -0.000001645 -0.000000128 -0.000009482 0.000002207 0.000000836 -0.000003800 0.000000296 -0.000005417 0.000004170 298.2301999999998 AuxInfo=1/0/N:22,23,10,13,14,24,20,21,18,19,15,16,12,17,6,5,8,7,11,9,4,3,2,1/E:(1,2)(4,5)(7,8)(11,12)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,23.1/rA:49OO1NCCCC3C3C3CC3C3CCC3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;s4;s1s2s4;s5;s1s7;s7;s3;s3;s8;s8;s11;s12;s17s18;s15;s16;s13;s14;s20s21;s5;s6;s6;s10;s10;s10;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000045298 EM64L-G09RevD.01 10-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C21H25NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.2301999999998 0 1 AuxInfo=1/0/N:22,23,10,13,14,24,20,21,18,19,15,16,12,17,6,5,8,7,11,9,4,3,2,1/E:(1,2)(4,5)(7,8)(11,12)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,23.1/rA:49OO1NCCCC3C3C3CC3C3CCC3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;s4;s1s2s4;s5;s1s7;s7;s3;s3;s8;s8;s11;s12;s17s18;s15;s16;s13;s14;s20s21;s5;s6;s6;s10;s10;s10;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25240.inp" -scrdir="/scratch/" chk=000045298-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 000045298 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000311 0.000068 0.089759 0.024677 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.375596e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2098.2976831075 290 676 290 87 87 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 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.2301999999998 AuxInfo=1/0/N:22,23,10,13,14,24,20,21,18,19,15,16,12,17,6,5,8,7,11,9,4,3,2,1/E:(1,2)(4,5)(7,8)(11,12)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,23.1/rA:49OO1NCCCC3C3C3CC3C3CCC3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;s4;s1s2s4;s5;s1s7;s7;s3;s3;s8;s8;s11;s12;s17s18;s15;s16;s13;s14;s20s21;s5;s6;s6;s10;s10;s10;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.325159 0.000000 4.944727 4.845626 0.000000 2.451118 2.535246 3.901195 0.000000 3.524946 3.161204 2.516204 1.592078 0.000000 3.483866 3.491472 1.485268 2.601429 1.556068 0.000000 2.350029 3.612541 4.300479 1.532008 2.585545 3.079270 0.000000 3.559227 3.201038 5.107415 1.546213 2.602184 3.975100 2.535045 0.000000 1.444759 1.236013 4.403400 1.554101 2.551951 2.939027 2.391057 2.567241 0.000000 4.492516 3.252618 3.107295 2.617780 1.542375 2.546017 3.963779 3.029388 3.205231 0.000000 1.424223 3.481013 4.877460 2.399417 3.506467 3.539378 1.410299 3.498730 2.315393 4.806066 0.000000 3.659404 4.995568 4.766747 2.683688 3.371777 3.870349 1.406049 3.287669 3.787234 4.796506 2.425131 0.000000 5.629750 5.416343 1.489188 5.063308 3.771152 2.483037 5.480816 6.343640 5.200148 4.082413 5.781671 6.061700 0.000000 5.579221 5.936447 1.488978 4.465065 3.247612 2.469347 4.436307 5.610899 5.251683 4.145080 5.129335 4.456552 2.482442 0.000000 4.817517 4.531048 5.399390 2.562612 3.071552 4.569674 3.237599 1.419979 3.886565 3.403809 4.476141 3.438497 6.775449 5.651823 0.000000 3.829821 3.180136 6.289607 2.593300 3.796428 5.053945 3.503866 1.416908 2.896780 3.931925 4.078229 4.367805 7.399016 6.928822 2.436830 0.000000 2.493333 4.763683 5.777082 3.750270 4.758983 4.588172 2.480059 4.747282 3.664238 6.140269 1.399121 2.871696 6.589071 5.781163 5.588776 5.267328 0.000000 4.189192 5.968475 5.665916 3.920608 4.643119 4.832965 2.431630 4.578248 4.732482 6.125910 2.771442 1.418327 6.826168 5.160961 4.772401 5.489780 2.465599 0.000000 3.742337 5.873506 6.111857 4.330223 5.207435 5.133120 2.822826 5.170953 4.683775 6.690986 2.396270 2.465368 7.062924 5.772734 5.687255 5.865522 1.417629 1.416566 0.000000 5.959461 5.526697 6.736231 3.869283 4.426484 5.952121 4.497031 2.462625 5.026565 4.494130 5.655561 4.576911 8.103244 6.970428 1.410562 2.819067 6.696141 5.791730 6.732122 0.000000 5.194111 4.487219 7.471092 3.890357 4.958667 6.333508 4.692681 2.460133 4.307943 4.908130 5.346407 5.310719 8.633978 8.042827 2.814830 1.413494 6.430334 6.395713 6.883297 2.438161 0.000000 6.032808 5.234046 2.526896 5.460025 4.168403 3.165509 6.220646 6.586970 5.370452 3.930597 6.493324 7.010946 1.540130 3.819556 7.107972 7.460916 7.467769 7.920858 8.123898 8.340390 8.645836 0.000000 7.059543 7.201410 2.528084 5.693648 4.330885 3.803535 5.772702 6.631105 6.600511 4.891306 6.599805 5.628194 3.179087 1.540616 6.413255 7.987421 7.250680 6.346683 7.112534 7.601315 8.971651 4.320002 0.000000 6.123161 5.516954 7.672281 4.397515 5.222725 6.721420 5.106545 2.852638 5.203969 5.152999 6.029019 5.405419 8.953386 8.069484 2.449339 2.452122 7.070188 6.533857 7.275105 1.414145 1.411794 9.047485 8.810770 0.000000 4.287598 4.206657 2.640758 2.169214 1.109360 2.161861 2.738720 2.859235 3.471386 2.168754 3.924687 3.038372 4.089932 2.880697 2.817496 4.228815 5.028170 4.341663 5.173376 4.157232 5.219480 4.706970 3.773282 5.199879 0.000000 3.036459 3.781641 2.152905 2.693692 2.208095 1.116589 2.590488 4.196989 2.969796 3.505282 2.814874 3.297228 3.019917 2.590879 4.847004 5.261756 3.652624 4.013310 4.162038 6.254765 6.583114 3.971600 4.107137 7.012689 2.616997 0.000000 3.333945 2.940886 2.116204 2.969626 2.173395 1.105598 3.658750 4.320838 2.739300 2.677761 3.812403 4.685382 2.504935 3.375137 5.140473 5.160861 4.902867 5.604432 5.695031 6.469186 6.487467 2.734820 4.630134 7.058358 3.061651 1.785077 0.000000 4.233832 2.526395 3.646894 2.851993 2.196174 2.880457 4.297058 3.291166 2.877225 1.104544 4.868053 5.357310 4.331297 4.878489 4.001974 3.847602 6.237453 6.627446 6.996340 5.008349 4.887716 3.896937 5.735142 5.396726 3.095420 3.802490 2.574704 0.000000 5.075875 3.780925 4.027291 2.925765 2.205991 3.514891 4.298923 2.748932 3.728524 1.102922 5.298844 4.993014 5.096593 4.867062 2.804834 3.577663 6.642260 6.392603 7.093903 3.664906 4.286846 4.936125 5.455414 4.332745 2.484695 4.377624 3.746664 1.786276 0.000000 5.309584 4.127331 2.679533 3.553093 2.158225 2.678068 4.740157 4.070090 4.121516 1.103774 5.579311 5.442388 3.500454 3.774069 4.255693 5.026561 6.846326 6.727609 7.332435 5.314118 5.951600 3.244059 4.259884 6.084166 2.525244 3.758886 2.830384 1.795628 1.794167 0.000000 4.532531 5.504505 4.820316 3.001511 3.399274 4.146458 2.182937 3.274362 4.374650 4.683156 3.428592 1.095006 6.232079 4.385822 2.964812 4.487179 3.966505 2.183457 3.454766 4.021072 5.245464 7.163403 5.318642 5.060314 2.753166 3.798195 5.070920 5.417888 4.702822 5.254973 0.000000 6.636045 6.497261 2.106169 5.958225 4.588444 3.399852 6.281516 7.189611 6.235070 4.879246 6.658330 6.680575 1.105259 2.539010 7.466841 8.321480 7.373548 7.380314 7.698809 8.770455 9.511308 2.162103 2.729075 9.719727 4.696725 3.848043 3.583846 5.251655 5.810034 4.151852 6.751360 0.000000 5.306195 5.408465 2.163153 5.231069 4.193966 2.691121 5.446826 6.649639 5.149491 4.730017 5.484135 6.077005 1.119601 2.929354 7.234579 7.638434 6.130578 6.657685 6.681715 8.608608 8.953149 2.188952 3.876727 9.391753 4.611042 2.864147 2.557632 4.841901 5.792587 4.342124 6.427350 1.781279 0.000000 5.197524 5.723363 2.108230 3.858313 2.849057 2.512623 3.667224 4.888643 4.882316 3.977271 4.547233 3.483599 3.399742 1.106650 4.812976 6.257368 5.195565 4.251782 5.040493 6.115973 7.309016 4.624121 2.164704 7.257491 2.223339 2.470657 3.587498 4.809818 4.536938 3.846192 3.311131 3.614503 3.777424 0.000000 5.657576 6.343159 2.162813 4.991335 3.989555 2.929713 4.697896 6.276201 5.603812 5.030396 5.141415 4.672915 2.679390 1.119838 6.436961 7.551446 5.555916 5.091092 5.511387 7.789914 8.735551 4.192799 2.190811 8.848185 3.738741 2.676329 3.715625 5.642123 5.824701 4.729074 4.789240 2.649360 2.714530 1.778599 0.000000 5.124125 5.010292 4.812961 2.761655 2.809746 4.220525 3.231930 2.186862 4.266208 3.318491 4.607738 3.146416 6.259005 4.858120 1.095908 3.436232 5.646805 4.498661 5.574833 2.164275 3.910492 6.743078 5.491697 3.433954 2.182422 4.498733 4.975505 4.154570 2.832614 3.955718 2.429509 6.829970 6.781360 3.973070 5.685122 0.000000 3.321209 2.551463 6.464218 2.815396 4.099526 5.115521 3.698466 2.184333 2.495439 4.235672 3.896795 4.784130 7.416479 7.234546 3.436280 1.094598 5.069190 5.781663 5.899488 3.913362 2.166594 7.395048 8.407747 3.434862 4.748196 5.269330 5.016088 3.886286 4.102965 5.332882 5.117736 8.414024 7.534223 6.662110 7.760036 4.353312 0.000000 2.775417 5.093739 6.454772 4.569986 5.580569 5.252027 3.466465 5.584280 4.153305 6.887037 2.177778 3.964823 7.083130 6.548679 6.544310 5.931733 1.093317 3.466858 2.202905 7.623481 7.104597 7.901116 8.052027 7.876380 5.968979 4.306439 5.386398 6.847438 7.452956 7.587648 5.059654 7.893946 6.485923 6.079941 6.216230 6.670211 5.557802 0.000000 5.283917 7.013528 6.302357 4.843386 5.434804 5.651951 3.424281 5.357683 5.779067 6.897414 3.866493 2.178363 7.492297 5.576109 5.308328 6.305718 3.451545 1.095099 2.176384 6.203947 7.076046 8.673069 6.583795 7.036665 4.953699 4.860428 6.510120 7.500171 7.090522 7.430332 2.508090 7.926060 7.366478 4.622866 5.479541 4.916799 6.701355 4.367846 0.000000 4.653635 6.869486 6.997563 5.423611 6.271675 6.099602 3.917973 6.236988 5.707663 7.767771 3.394769 3.453039 7.868134 6.548175 6.713141 6.876866 2.175063 2.178513 1.095219 7.699265 7.842254 8.996453 7.843211 8.221062 6.204413 5.074846 6.645758 8.068583 8.182476 8.378275 4.352390 8.441896 7.402737 5.855909 6.153869 6.580715 6.879990 2.535677 2.500349 0.000000 6.918493 6.536117 7.196142 4.734565 5.080494 6.591506 5.249731 3.450628 6.005465 5.121940 6.496539 5.091841 8.603705 7.277130 2.172699 3.914861 7.466064 6.255214 7.336777 1.095842 3.434087 8.892419 7.717618 2.180445 4.610043 6.910422 7.206857 5.768714 4.229465 5.793603 4.344742 9.165149 9.184505 6.394895 8.139015 2.482319 5.009142 8.443556 6.500520 8.258791 0.000000 5.713776 4.916258 8.389423 4.764755 5.891297 7.196622 5.545816 3.447081 4.909984 5.759280 6.011271 6.232735 9.478726 9.035370 3.910456 2.173444 7.036575 7.227237 7.581773 3.434140 1.095670 9.397694 10.001133 2.177926 6.244725 7.433528 7.235721 5.581246 5.167309 6.808969 6.251913 10.398442 9.753416 8.332285 9.699474 5.006118 2.483023 7.593650 7.929783 8.494274 4.344445 0.000000 5.303148 4.276977 2.825298 4.891735 3.795909 2.915427 5.784174 5.991769 4.574852 3.460911 5.956460 6.751314 2.206175 4.274418 6.683058 6.715024 7.014729 7.704196 7.819027 7.891959 7.921579 1.104861 5.022255 8.455369 4.555925 3.754521 2.165861 3.157257 4.499345 3.022753 6.989801 3.099630 2.581295 4.891813 4.668052 6.481245 6.542167 7.396186 8.551449 8.731546 8.549701 8.598194 0.000000 6.657919 5.646345 2.790452 5.705155 4.274762 3.603416 6.598006 6.640750 5.812548 3.743325 7.066912 7.312155 2.183332 4.002238 6.988078 7.543838 8.125081 8.336880 8.699910 8.128061 8.613287 1.104019 4.181579 8.883701 4.680432 4.554322 3.348665 3.843554 4.604509 2.836210 7.305961 2.498748 3.106783 4.763126 4.598284 6.578799 7.598186 8.655498 9.033814 9.617132 8.586691 9.391713 1.785547 0.000000 6.778110 6.010628 3.476059 6.461523 5.236463 4.131201 7.164488 7.628453 6.228317 4.998259 7.305331 7.969610 2.186143 4.629187 8.199020 8.446696 8.194718 8.793733 8.894931 9.431930 9.650787 1.106077 5.030101 10.105402 5.789338 4.808660 3.604749 4.862458 5.998873 4.312399 8.176576 2.504923 2.500755 5.529317 4.822923 7.844371 8.302798 8.524618 9.547281 9.709226 9.994893 10.360300 1.784272 1.795782 0.000000 7.638418 7.667155 2.835829 6.449961 5.019225 4.276019 6.606697 7.461640 7.186479 5.414819 7.310104 6.583053 2.940837 2.206390 7.338462 8.771151 7.953347 7.264664 7.912107 8.537551 9.798955 3.988642 1.105042 9.703749 4.631971 4.639698 4.911454 6.142908 6.070926 4.641505 6.353904 2.154524 3.656015 3.101875 2.575478 6.464819 9.113917 8.667981 7.542139 8.613810 8.684129 10.799173 4.871484 3.842767 4.498727 0.000000 7.257411 7.127550 2.780693 5.578768 4.139622 3.970829 5.870542 6.302448 6.598449 4.438143 6.854794 5.751409 3.607200 2.183043 5.934029 7.648139 7.652774 6.652338 7.538206 7.016269 8.517520 4.445769 1.104019 8.249393 3.494314 4.484623 4.787787 5.371074 4.836269 3.737021 5.285664 3.283075 4.488431 2.510819 3.108252 4.997313 8.160191 8.517258 6.895841 8.349673 7.053672 9.555288 5.081531 4.058707 5.258166 1.785043 0.000000 7.636005 8.013729 3.477851 6.289026 5.069899 4.610035 6.145200 7.178532 7.296764 5.779872 6.994361 5.753194 4.147647 2.188173 6.840412 8.573885 7.484838 6.300126 7.141515 7.979878 9.509986 5.382490 1.106223 9.255975 4.365592 4.715271 5.520207 6.674790 6.257987 5.235803 5.377041 3.635130 4.694848 2.499993 2.511718 5.844861 9.051788 8.313096 6.356251 7.768059 7.998616 10.566727 6.080966 5.279625 6.044878 1.783625 1.797083 0.000000 7.165977 6.520158 8.705066 5.492907 6.283097 7.796443 6.160394 3.948165 6.266908 6.127845 7.066391 6.373212 9.990976 9.075342 3.443189 3.446017 8.053408 7.440918 8.204522 2.182999 2.181342 10.047563 9.740886 1.095527 6.213700 8.100964 8.130650 6.361784 5.234902 7.013935 5.971025 10.734488 10.460543 8.249234 9.877156 4.337255 4.338175 8.843821 7.863745 9.106755 2.516993 2.514870 9.459602 9.829327 11.104535 10.642920 9.124785 10.154586 0.000000 C21H25NO2 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 0 298.2301999999998 AuxInfo=1/0/N:22,23,10,13,14,24,20,21,18,19,15,16,12,17,6,5,8,7,11,9,4,3,2,1/E:(1,2)(4,5)(7,8)(11,12)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,23.1/rA:49OO1NCCCC3C3C3CC3C3CCC3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;s4;s1s2s4;s5;s1s7;s7;s3;s3;s8;s8;s11;s12;s17s18;s15;s16;s13;s14;s20s21;s5;s6;s6;s10;s10;s10;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2908665 0.1843470 0.1580870 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= 18915 NPrTT= 95845 LenC2= 16829 LenP2D= 52673. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 6.45D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 280 280 281 282 283 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1018.59405102589 -1018.74110625553 -0.147055229634 -1018.79625440525 -0.055148149721 -1018.19561373244 0.600640672805 -1019.01389370055 -0.818279968103 -1019.05497306830 -0.041079367758 -1019.05946718009 -0.004494111789 -1019.05965163722 -0.000184457131 -1019.05969350738 -0.000041870153 -1019.05969998412 -0.000006476747 -1019.05978993850 -0.000089954372 -1019.05979026701 -0.000000328514 -1019.05979028506 -0.000000018048 -1019.05979052437 -0.000000239309 -1019.05979054869 -0.000000024324 -1019.05979054973 -0.000000001036 -1019.05979055021 -0.000000000489 -1019.05979055010 0.000000000111 -1019.05979055017 -0.000000000062 -1019.05979055 19 1.013813637917e+03 -6.566688981416e+03 2.435517869842e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=902825962. IVT= 274912 IEndB= 274912 NGot= 939524096 MDV= 49019075 LenX= 49019075 LenY= 48934534 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523312 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=902565380. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.77D-14 1.00D-09 XBig12= 4.20D+02 9.57D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.77D-14 1.00D-09 XBig12= 1.08D+02 1.80D+00. 147 vectors produced by pass 2 Test12= 1.77D-14 1.00D-09 XBig12= 5.52D-01 6.39D-02. 147 vectors produced by pass 3 Test12= 1.77D-14 1.00D-09 XBig12= 2.35D-04 8.55D-04. 90 vectors produced by pass 4 Test12= 1.77D-14 1.00D-09 XBig12= 4.71D-08 1.99D-05. 9 vectors produced by pass 5 Test12= 1.77D-14 1.00D-09 XBig12= 6.57D-12 3.84D-07. 3 vectors produced by pass 6 Test12= 1.77D-14 1.00D-09 XBig12= 1.87D-15 2.34D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 690 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 232.963 -17.061 240.928 2.740 3.550 223.896 350.249 -36.403 426.278 -3.998 4.258 477.064 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7082.400S 2017-05-10T17:44:01.000+02:00 -18.82349 -18.77721 -13.98524 -10.03888 -9.97401 -9.95404 -9.93026 -9.92995 -9.92372 -9.92275 -9.92234 -9.91871 -9.91844 -9.91822 -9.91703 -9.91573 -9.91266 -9.91222 -9.91087 -9.91054 -9.90891 -9.88287 -9.87827 -9.86967 -1.02538 -0.96332 -0.83427 -0.80252 -0.78480 -0.75566 -0.70090 -0.69036 -0.68443 -0.68378 -0.68063 -0.65485 -0.64281 -0.59881 -0.57254 -0.57036 -0.55841 -0.55690 -0.54352 -0.53090 -0.51526 -0.49971 -0.47735 -0.46112 -0.45141 -0.43567 -0.42344 -0.42253 -0.41781 -0.40936 -0.40739 -0.40331 -0.39988 -0.38945 -0.38481 -0.37963 -0.37654 -0.37420 -0.36660 -0.34947 -0.34557 -0.34377 -0.34062 -0.33671 -0.32914 -0.32557 -0.31782 -0.31475 -0.31134 -0.30958 -0.30753 -0.30253 -0.30107 -0.29456 -0.29412 -0.28583 -0.28173 -0.24080 -0.23737 -0.23078 -0.22551 -0.21703 -0.15935 -0.07231 -0.05656 -0.04551 -0.04163 -0.03155 0.05466 0.06299 0.07549 0.08085 0.08487 0.08597 0.09582 0.10017 0.10380 0.11171 0.11436 0.11783 0.11956 0.12655 0.12902 0.13225 0.13240 0.14072 0.14199 0.14248 0.14594 0.15002 0.15799 0.16139 0.16860 0.17053 0.17338 0.17939 0.18063 0.18489 0.18908 0.19392 0.19930 0.20285 0.20454 0.20899 0.21059 0.21482 0.21806 0.22949 0.23641 0.24034 0.24400 0.24834 0.25525 0.25782 0.26312 0.26982 0.27462 0.27653 0.28108 0.29036 0.29468 0.29689 0.30468 0.30607 0.31176 0.31748 0.31827 0.32619 0.33668 0.34150 0.34478 0.35186 0.35687 0.36072 0.36425 0.36710 0.37367 0.38025 0.38179 0.38489 0.39049 0.39591 0.40099 0.40685 0.40882 0.41279 0.41790 0.42722 0.42774 0.43684 0.44544 0.45074 0.45495 0.46391 0.46903 0.47736 0.48568 0.48935 0.49592 0.50062 0.50584 0.51214 0.51954 0.52536 0.54156 0.54463 0.55409 0.56156 0.58246 0.58481 0.59999 0.60470 0.61147 0.62017 0.62985 0.63637 0.65007 0.65957 0.66782 0.68924 0.70701 0.71434 0.72097 0.75734 0.77052 0.79068 0.80246 0.82371 0.83778 0.85401 0.88049 0.88308 0.89509 0.89687 0.90861 0.91128 0.92414 0.93130 0.94284 0.95535 0.96162 0.96528 0.98109 0.99083 0.99805 1.00616 1.01996 1.03497 1.03773 1.05460 1.06658 1.07104 1.08552 1.09406 1.10662 1.12197 1.13119 1.13289 1.14321 1.14881 1.15742 1.17533 1.18487 1.20633 1.21297 1.22105 1.24429 1.25067 1.28867 1.30575 1.31925 1.33035 1.35809 1.39110 1.40807 1.42898 1.47666 1.48902 1.51369 1.55923 1.78877 1.79484 22.28745 22.38669 22.47864 22.51761 22.52679 22.55286 22.55780 22.56514 22.57931 22.58565 22.63452 22.64028 22.65049 22.66341 22.67808 22.68604 22.69270 22.70225 22.74301 22.76590 22.79478 31.56467 41.54294 41.57319 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 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 -0.224630 -0.170283 -0.107708 -0.071988 -0.048694 -0.425121 0.267067 0.476970 0.042015 -0.756102 0.161272 -0.370231 -0.330393 -0.330642 -0.384516 -0.388160 -0.348667 -0.254650 -0.208279 -0.262708 -0.238983 -0.670734 -0.679161 -0.243102 0.201758 0.231073 0.223759 0.246455 0.232467 0.242659 0.235961 0.200880 0.191183 0.208990 0.191062 0.219507 0.246664 0.258500 0.229235 0.233185 0.226758 0.228169 0.218828 0.221510 0.206821 0.210100 0.224752 0.206397 0.230755 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 O O N C C C C C C C C C C C C C C C C C C C C C -0.224630 -0.170283 -0.107708 -0.071988 0.153064 0.029710 0.267067 0.476970 0.042015 -0.034522 0.161272 -0.134270 0.061670 0.069410 -0.165009 -0.141496 -0.090167 -0.025415 0.024906 -0.035950 -0.010814 -0.023574 -0.037912 -0.012346 0.00000 -1.85676150e-01 6.71957666e-01 1.53871252e+00 2.32962945e+02 -1.70612092e+01 2.40928150e+02 2.73971091e+00 3.55034982e+00 2.23895652e+02 -7.0825 -4.8737 0.0007 0.0007 0.0009 14.2623 26.2283 28.4489 33.5838 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.0174 28.4200 33.5732 43.6101 51.8537 70.8902 75.0825 86.9513 92.0898 137.3898 148.2828 163.9071 174.1966 202.8550 215.7122 227.4161 230.8341 243.6523 273.8631 283.2297 294.2606 315.6241 320.2588 351.0279 384.3890 401.2052 424.6636 437.8571 444.0748 470.5164 480.0531 504.5567 514.8727 572.2694 589.1212 616.5082 630.8639 644.2584 682.8185 698.7586 701.3638 736.5075 750.8851 758.5099 764.4681 794.8038 797.2933 838.3007 847.6826 856.9599 864.5650 867.7457 894.7286 906.2092 922.0686 937.5978 940.0749 962.5462 973.5742 979.6974 980.2744 991.0881 995.0960 996.8621 1019.1566 1031.6857 1066.8524 1067.4722 1074.5351 1085.0990 1087.4173 1093.3781 1111.9832 1132.5805 1135.1527 1163.4714 1169.7284 1174.9993 1188.0697 1198.5062 1203.6468 1205.9732 1227.5574 1273.1498 1278.0079 1285.4665 1288.6117 1298.6304 1321.6922 1327.2704 1361.2552 1365.5136 1371.2662 1375.6420 1385.9964 1388.1405 1391.5405 1397.2743 1434.6170 1446.3734 1460.1552 1462.3579 1463.2230 1469.8707 1475.2464 1477.7873 1481.2591 1484.0788 1485.4584 1487.1931 1491.9794 1589.6086 1602.7848 1609.9451 1620.7527 1714.2766 2854.4997 2862.5257 2890.5418 2977.4262 2982.3940 2985.0044 2991.8743 3015.3028 3033.7657 3038.7690 3074.3455 3078.2748 3089.2046 3090.5083 3091.4395 3095.5126 3121.9256 3131.2863 3134.9479 3142.9622 3147.8480 3154.2607 3163.3291 3167.1950 3179.2325 3.4809 3.8872 4.3310 3.7816 4.1074 2.4849 4.6671 2.0185 3.1545 4.7776 3.1680 1.7939 3.6066 1.6629 1.1725 3.8404 2.1318 2.3692 4.4992 2.0650 3.6175 4.7585 2.7889 3.7594 2.5419 2.8069 3.3744 2.4722 3.0562 4.7758 3.8291 3.2890 4.0252 3.9626 6.8415 6.3511 7.3414 6.0752 6.6307 4.8003 1.8078 3.4017 2.6739 1.3852 1.9256 1.2314 1.1510 7.0834 1.3277 1.8558 2.6235 2.0225 1.8778 2.5513 2.0425 1.5519 1.5137 3.0699 1.4926 2.5450 1.4333 4.7473 1.4343 2.2878 2.0758 2.2387 2.4098 2.2416 2.0263 2.0570 1.9643 1.7795 2.0254 1.8267 2.3931 1.8416 1.3835 1.0759 2.4642 1.5078 1.9430 2.2350 3.3788 1.2418 1.2500 1.3890 1.2563 1.3786 1.3011 1.3652 1.3226 1.3382 1.3382 5.0622 1.2306 1.2555 1.2349 7.6380 2.2650 2.4641 1.2690 1.2447 1.4707 1.0529 1.0511 1.0699 1.0672 2.0362 1.0843 1.0609 1.0728 6.0028 7.1022 6.0932 7.8808 12.3819 1.0719 1.0715 1.0692 1.0825 1.0358 1.0358 1.0351 1.0872 1.0873 1.0899 1.0985 1.0983 1.1002 1.0999 1.1001 1.0996 1.0852 1.0873 1.0858 1.0927 1.0910 1.0953 1.0962 1.1010 1.0983 0.0014 0.0018 0.0029 0.0042 0.0065 0.0074 0.0155 0.0090 0.0158 0.0531 0.0410 0.0284 0.0645 0.0403 0.0321 0.1170 0.0669 0.0829 0.1988 0.0976 0.1846 0.2793 0.1685 0.2729 0.2213 0.2662 0.3585 0.2793 0.3551 0.6229 0.5199 0.4933 0.6287 0.7646 1.3990 1.4223 1.7215 1.4857 1.8215 1.3809 0.5239 1.0872 0.8883 0.4695 0.6630 0.4583 0.4311 2.9329 0.5621 0.8030 1.1554 0.8973 0.8857 1.2344 1.0231 0.8038 0.7882 1.6758 0.8335 1.4392 0.8115 2.7474 0.8368 1.3395 1.2703 1.4039 1.6160 1.5049 1.3785 1.4270 1.3685 1.2534 1.4756 1.3805 1.8169 1.4688 1.1153 0.8752 2.0493 1.2760 1.6585 1.9152 2.9999 1.1859 1.2029 1.3523 1.2291 1.3699 1.3391 1.4170 1.4439 1.4702 1.4826 5.6441 1.3928 1.4254 1.4089 8.7860 2.7466 3.0371 1.5941 1.5683 1.8553 1.3403 1.3478 1.3767 1.3796 2.6423 1.4096 1.3825 1.4070 8.9368 10.7497 9.3050 12.1970 21.4388 5.1461 5.1729 5.2635 5.6542 5.4282 5.4376 5.4591 5.8241 5.8961 5.9298 6.1174 6.1316 6.1863 6.1897 6.1947 6.2080 6.2314 6.2811 6.2874 6.3595 6.3692 6.4204 6.4629 6.5070 6.5408 0.1505 0.1032 0.6799 0.0999 0.0998 0.2821 0.3945 0.0915 0.2656 1.4903 3.4737 0.0184 0.0813 1.3925 0.1195 0.3262 0.4545 0.4763 1.7322 2.4943 0.4610 0.8504 0.5896 0.4722 2.9886 0.0598 1.6197 6.5785 2.9640 1.8947 4.8117 2.8554 13.8735 14.4417 6.7532 0.5454 2.6956 19.5980 0.1855 2.4670 40.7300 6.8841 4.1559 76.6941 39.9226 4.5838 4.5330 43.4419 4.7482 16.0216 85.9557 17.3795 10.8210 19.0712 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