Gaussian 09 GINC-KIMIK2028 CBGUSER 000024337 EM64L-G09RevD.01 28-Apr-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:11,23,24,19,21,20,22,15,17,16,18,8,9,13,14,10,6,7,12,4,5,3,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(17,18)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3/rA:47OONCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s3s4;s3s5;s6;s7;s2s8s9;s3;s2;s12;s12;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s4;s5;s6;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25302.inp" -scrdir="/scratch/" chk=000024337.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 000024337 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 4 5 10 12 6 7 11 5 6 25 7 26 8 27 9 28 10 29 30 10 31 32 33 34 35 36 13 14 37 15 17 16 18 19 38 20 39 21 40 22 41 23 42 24 43 23 44 24 45 46 47 1.4349 1.4351 1.4232 1.4207 1.4768 1.4769 1.4497 1.4852 1.5176 1.0769 1.5176 1.0769 1.5416 1.0942 1.5414 1.0943 1.5426 1.0972 1.097 1.5436 1.097 1.0978 1.0998 1.0955 1.0936 1.0955 1.5145 1.5165 1.0998 1.3834 1.3833 1.3826 1.3825 1.3949 1.0858 1.3949 1.0857 1.3949 1.0858 1.3949 1.0857 1.3948 1.0861 1.3947 1.086 1.3949 1.0862 1.395 1.0861 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 6 6 7 1 1 5 5 6 1 1 4 4 7 3 3 3 4 4 8 3 3 3 5 5 9 6 6 6 10 10 29 7 7 7 10 10 31 2 2 2 8 8 9 3 3 3 34 34 35 2 2 2 13 13 14 12 12 15 12 12 16 13 13 19 14 14 20 13 13 21 14 14 22 15 15 23 16 16 24 17 17 23 18 18 24 19 19 21 20 20 22 2 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 12 7 11 11 6 25 6 25 25 7 26 7 26 26 4 8 27 8 27 27 5 9 28 9 28 28 10 29 30 29 30 30 10 31 32 31 32 32 8 9 33 9 33 33 34 35 36 35 36 36 13 14 37 14 37 37 15 17 17 16 18 18 19 38 38 20 39 39 21 40 40 22 41 41 23 42 42 24 43 43 23 44 44 24 45 45 21 46 46 22 47 47 111.4774 104.2254 116.5063 116.5001 117.3276 120.2043 106.1869 121.6453 118.0449 117.3234 120.1975 106.1811 121.6609 118.0514 100.2246 110.7604 111.99 109.891 111.2374 112.1395 100.2295 110.7612 112.0018 109.8944 111.2315 112.1265 112.5563 109.1051 110.4828 109.0954 110.1131 105.2117 112.5415 110.567 109.8578 110.0043 108.4144 105.1722 109.1483 110.0984 109.8629 113.7062 108.1296 105.7963 109.9935 114.4238 109.9969 107.7228 106.6628 107.7211 110.0855 111.7815 108.2447 112.8958 105.6983 107.8227 119.1718 119.1679 121.6603 119.1025 119.0997 121.7978 119.1672 121.615 119.2171 119.0973 121.632 119.2699 119.1725 122.1793 118.6442 119.1052 122.11 118.7818 120.0062 120.0028 119.991 120.0039 119.9994 119.9966 120.0006 120.0131 119.9861 119.9959 120.0134 119.9906 119.9932 120.0075 119.9993 120.0 120.0033 119.9967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 12 12 12 10 10 10 7 7 7 11 11 11 6 6 6 11 11 11 6 6 6 7 7 7 6 6 25 25 1 1 1 5 5 5 25 25 25 1 1 1 4 4 4 26 26 26 3 3 3 4 4 4 27 27 27 3 3 3 5 5 5 28 28 28 6 6 6 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 2 2 14 14 37 37 2 2 13 13 37 37 12 12 17 17 12 12 15 15 12 12 18 18 12 12 16 16 13 13 38 38 14 14 39 39 13 13 40 40 14 14 41 41 15 15 42 42 16 16 43 43 17 17 44 44 18 18 45 45 2 2 2 2 2 2 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 10 10 10 12 12 12 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 5 5 5 5 6 6 6 6 6 6 6 6 6 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 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 8 9 33 13 14 37 4 8 27 4 8 27 5 9 28 5 9 28 34 35 36 34 35 36 7 26 7 26 3 8 27 3 8 27 3 8 27 3 9 28 3 9 28 3 9 28 10 29 30 10 29 30 10 29 30 10 31 32 10 31 32 10 31 32 2 9 33 2 9 33 2 9 33 2 8 33 2 8 33 2 8 33 15 17 15 17 15 17 16 18 16 18 16 18 19 38 19 38 21 40 21 40 20 39 20 39 22 41 22 41 23 42 23 42 24 43 24 43 23 44 23 44 24 45 24 45 21 46 21 46 22 47 22 47 19 46 19 46 20 47 20 47 -87.0401 147.492 31.3627 146.3755 -87.31 31.2955 46.1273 -69.8556 164.1483 175.9797 59.9969 -65.9992 -46.1285 69.861 -164.1504 -175.9847 -59.9952 65.9935 59.5392 -61.8603 176.74 -176.7161 61.8844 -59.5154 0.0023 -138.9547 138.9381 -0.0189 35.3892 152.0234 -83.1856 -27.4519 89.1824 -146.0267 -168.1333 -51.4991 73.2919 -35.3811 -152.02 83.2075 27.4479 -89.191 146.0366 168.1543 51.5154 -73.2571 54.6472 175.8966 -68.9015 -55.1707 66.0787 -178.7194 -179.4402 -58.1909 57.0111 -54.6397 68.8195 -175.5399 55.1863 178.6454 -65.7139 179.4414 -57.0995 58.5412 -160.39 -37.0403 80.1281 78.3551 -158.2951 -41.1267 -36.6359 86.7138 -156.1178 159.8696 37.0397 -81.4763 36.0976 -86.7323 154.7517 -78.4068 158.7633 40.2473 -150.0199 29.9998 84.2958 -95.6845 -33.338 146.6817 149.9829 -29.9933 -85.2518 94.772 31.1267 -148.8495 -179.9882 0.3246 -0.0084 -179.6956 179.9882 0.7193 0.0084 -179.2605 -179.9917 -0.3305 -0.0162 179.6451 179.9933 -0.6413 0.0178 179.3832 0.0011 -179.9359 179.696 -0.2411 0.0032 179.9326 -179.6661 0.2633 -0.0011 -179.8365 179.2937 -0.5417 -0.0064 179.8571 -179.3931 0.4704 0.0059 179.9792 179.943 -0.0837 0.0077 -179.9919 -179.9218 0.0787 -0.0059 -179.9792 179.8295 -0.1438 -0.0061 179.9935 -179.8696 0.1299 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 282 282 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 47 47 47 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= 18145 NPrTT= 92379 LenC2= 15918 LenP2D= 50058. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 8.21D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00105 0.00305 0.00364 0.00759 0.00892 0.01029 0.01213 0.01443 0.01532 0.01614 0.01720 0.01955 0.02123 0.02152 0.02156 0.02157 0.02158 0.02160 0.02161 0.02164 0.02193 0.02207 0.02222 0.02238 0.02253 0.02259 0.02268 0.02327 0.02350 0.02521 0.03671 0.03740 0.03970 0.04188 0.04388 0.04817 0.04950 0.05350 0.05437 0.05756 0.05860 0.06889 0.06981 0.07051 0.07725 0.08005 0.08186 0.08284 0.08515 0.08958 0.09256 0.09636 0.11887 0.12860 0.13860 0.14316 0.14939 0.15504 0.15587 0.15873 0.15990 0.15997 0.16000 0.16004 0.16006 0.16007 0.16009 0.16019 0.16046 0.16189 0.17061 0.18197 0.18588 0.19314 0.20661 0.21828 0.21979 0.22022 0.22050 0.22126 0.22707 0.22947 0.23681 0.24490 0.25163 0.25815 0.26649 0.26805 0.27718 0.27969 0.29331 0.30139 0.30966 0.31252 0.32126 0.33204 0.33548 0.33789 0.33914 0.33983 0.34051 0.34097 0.34183 0.34210 0.34314 0.34376 0.34468 0.34660 0.35256 0.35262 0.35271 0.35273 0.35281 0.35292 0.35325 0.35433 0.35481 0.35910 0.36375 0.36598 0.38031 0.40012 0.42071 0.42386 0.43045 0.43196 0.43919 0.45588 0.45942 0.46535 0.47014 0.47637 0.47999 0.48925 0.50594 RFO step: Lambda=-3.00719958D-08. 1 2 0.00115156 0.00000053 0.00000025 0.00000005 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 A92 D1 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-0.95187 1.18909 -3.04462 3.13521 -1.00701 1.04246 -0.97792 1.11436 -3.11224 0.94671 3.03898 -1.18761 -3.13840 -1.04613 1.01046 -2.75211 -0.69121 1.44352 1.39292 -2.82937 -0.69465 -0.65994 1.40096 -2.74750 2.82466 0.69501 -1.43725 0.72935 -1.40031 2.75062 -1.30139 2.85214 0.71988 2.97498 -0.20815 0.82580 -2.35733 -1.26527 1.83478 2.05606 -1.06624 -2.12070 1.04018 -0.02963 3.13125 3.09778 -0.05648 -0.00319 3.12574 -3.10281 0.04613 -0.00260 -3.13683 -3.12782 0.01963 -0.00530 -3.14104 3.12337 -0.01815 0.00076 -3.14076 0.00454 3.14125 -3.12437 0.01234 0.00593 -3.13714 -3.14154 -0.00142 0.00709 -3.13670 3.14116 -0.00263 0.00314 3.13965 -3.13853 -0.00202 -0.00007 3.13847 -3.13677 0.00177 -0.00197 3.14133 3.14110 0.00122 -0.00572 3.13893 3.13808 -0.00046 -0.00253 3.13735 -3.13904 0.00084 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000007 0.004524 0.001152 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.377871e-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 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 4 5 10 12 6 7 11 5 6 25 7 26 8 27 9 28 10 29 30 10 31 32 33 34 35 36 13 14 37 15 17 16 18 19 38 20 39 21 40 22 41 23 42 24 43 23 44 24 45 46 47 1.5092 1.5101 1.4826 1.4807 1.4832 1.4859 1.4629 1.4978 1.5392 1.0948 1.5387 1.0947 1.5697 1.1046 1.565 1.1043 1.5592 1.1079 1.1071 1.5512 1.1062 1.1062 1.1092 1.1054 1.1179 1.1054 1.5328 1.5302 1.1133 1.4183 1.4156 1.4153 1.4185 1.4118 1.0967 1.4151 1.0981 1.4142 1.0928 1.4105 1.0959 1.4148 1.096 1.4129 1.0958 1.4132 1.0962 1.4168 1.0959 1.0959 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 6 6 7 1 1 5 5 6 1 1 4 4 7 3 3 3 4 4 8 3 3 3 5 5 9 6 6 6 10 10 29 7 7 7 10 10 31 2 2 2 8 8 9 3 3 3 34 34 35 2 2 2 13 13 14 12 12 15 12 12 16 13 13 19 14 14 20 13 13 21 14 14 22 15 15 23 16 16 24 17 17 23 18 18 24 19 19 21 20 20 22 2 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 12 7 11 11 6 25 6 25 25 7 26 7 26 26 4 8 27 8 27 27 5 9 28 9 28 28 10 29 30 29 30 30 10 31 32 31 32 32 8 9 33 9 33 33 34 35 36 35 36 36 13 14 37 14 37 37 15 17 17 16 18 18 19 38 38 20 39 39 21 40 40 22 41 41 23 42 42 24 43 43 23 44 44 24 45 45 21 46 46 22 47 47 115.1874 104.1379 118.9127 118.9199 115.6494 115.6736 105.9185 124.3562 120.6375 115.7412 115.6909 105.9157 124.3336 120.6057 101.6599 110.8786 110.8235 107.5184 114.2493 111.3013 101.5952 110.7756 110.7831 107.6744 114.2121 111.3779 111.1686 110.1133 108.8215 110.3964 108.8787 107.3618 111.493 108.9291 111.4636 108.6409 109.1763 106.9963 111.5228 104.5264 108.3792 114.004 108.9802 109.2318 109.0679 115.632 109.045 107.6431 107.5685 107.5989 106.8972 111.2938 108.8919 113.5638 108.0367 108.0352 119.5361 121.3121 119.1101 120.669 120.2234 119.0985 120.5714 119.6606 119.7639 120.675 119.5004 119.8237 120.287 118.7702 120.9415 120.4073 119.0173 120.5755 120.1519 119.7732 120.0743 119.8847 120.0387 120.0766 120.4263 119.6435 119.9301 120.1992 119.9383 119.8618 119.4518 120.2315 120.3165 119.7343 120.136 120.1296 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 12 12 12 10 10 10 7 7 7 11 11 11 6 6 6 11 11 11 6 6 6 7 7 7 6 6 25 25 1 1 1 5 5 5 25 25 25 1 1 1 4 4 4 26 26 26 3 3 3 4 4 4 27 27 27 3 3 3 5 5 5 28 28 28 6 6 6 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 2 2 14 14 37 37 2 2 13 13 37 37 12 12 17 17 12 12 15 15 12 12 18 18 12 12 16 16 13 13 38 38 14 14 39 39 13 13 40 40 14 14 41 41 15 15 42 42 16 16 43 43 17 17 44 44 18 18 45 2 2 2 2 2 2 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 10 10 10 12 12 12 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 5 5 5 5 6 6 6 6 6 6 6 6 6 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 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 8 9 33 13 14 37 4 8 27 4 8 27 5 9 28 5 9 28 34 35 36 34 35 36 7 26 7 26 3 8 27 3 8 27 3 8 27 3 9 28 3 9 28 3 9 28 10 29 30 10 29 30 10 29 30 10 31 32 10 31 32 10 31 32 2 9 33 2 9 33 2 9 33 2 8 33 2 8 33 2 8 33 15 17 15 17 15 17 16 18 16 18 16 18 19 38 19 38 21 40 21 40 20 39 20 39 22 41 22 41 23 42 23 42 24 43 24 43 23 44 23 44 24 45 24 45 21 46 21 46 22 47 22 47 19 46 19 46 20 47 20 -69.2369 167.127 50.7262 173.1617 -62.3097 56.6758 43.957 -70.1015 165.7703 179.096 65.0376 -59.0906 -44.0141 70.1485 -165.7275 -179.1493 -64.9866 59.1374 57.1935 -64.2415 174.3991 -174.2023 64.3626 -56.9968 -0.1026 -146.8112 146.7089 0.0003 37.9268 154.4612 -81.4836 -26.3 90.2344 -145.7105 -174.6173 -58.0829 65.9722 -37.763 -154.213 81.5398 26.409 -90.0411 145.7118 174.6313 58.1812 -66.0659 55.7792 178.4504 -64.1264 -54.5386 68.1327 -174.4442 179.6345 -57.6943 59.7289 -56.0417 63.8396 -178.3281 54.2324 174.1137 -68.054 -179.8252 -59.9439 57.8884 -157.6955 -39.6113 82.6963 79.7966 -162.1192 -39.8115 -37.8239 80.2603 -157.432 161.8568 39.8346 -82.335 41.8055 -80.2167 157.6138 -74.5494 163.4283 41.2588 170.4946 -11.8742 47.3641 -135.0046 -72.4535 105.1778 117.7746 -61.1224 -121.5404 59.5627 -1.7219 179.3812 177.5039 -3.2284 -0.1799 179.0879 -177.7909 2.6328 -0.1497 -179.726 -179.221 1.1175 -0.3118 -179.9733 178.9639 -1.0294 0.0497 -179.9436 0.2572 179.9787 -179.0098 0.7117 0.344 -179.7427 -179.9955 -0.0822 0.4048 -179.7189 179.9718 -0.152 0.1796 179.8861 -179.8273 -0.1208 -0.0033 179.8235 -179.7239 0.1029 -0.1114 179.9831 179.9754 0.0698 -0.3264 179.847 179.7978 -0.0289 -0.1485 179.757 -179.8552 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 298.2301999999998 AuxInfo=1/0/N:11,23,24,19,21,20,22,15,17,16,18,8,9,13,14,10,6,7,12,4,5,3,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(17,18)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3/rA:47OONCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s3s4;s3s5;s6;s7;s2s8s9;s3;s2;s12;s12;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s4;s5;s6;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.483781 0.000000 2.581226 4.101955 0.000000 1.434926 4.350638 2.297779 0.000000 1.435051 4.355347 2.297857 1.485159 0.000000 2.522201 3.768966 1.476833 1.517591 2.401126 0.000000 2.522216 3.777493 1.476870 2.401001 1.517551 2.331122 0.000000 3.779575 2.417776 2.484282 2.504330 3.179513 1.541624 2.898272 0.000000 3.779485 2.432702 2.484166 3.179406 2.504192 2.898247 1.541433 2.583991 0.000000 4.063617 1.423234 2.952753 2.960522 2.960755 2.565308 2.565708 1.542634 1.543571 0.000000 4.000894 4.265810 1.449716 3.675139 3.675158 2.488723 2.488671 3.003523 3.003338 3.515124 0.000000 6.199933 1.420668 5.213575 4.935176 5.136462 4.560338 4.896823 3.109981 3.633311 2.350424 5.523071 0.000000 7.489645 2.406196 6.220374 6.174020 6.502304 5.554623 6.114401 4.016306 4.834587 3.602119 6.254245 1.514489 0.000000 6.687081 2.432452 6.079151 5.560120 5.490931 5.532278 5.422749 4.259110 4.100240 3.135987 6.549363 1.516466 2.525948 0.000000 8.223212 3.632676 7.162194 6.833717 7.368497 6.280007 7.166594 4.774015 6.000684 4.622364 7.269053 2.500014 1.383430 3.285886 0.000000 7.177575 3.651925 6.977705 6.038334 6.098371 6.238532 6.329559 5.047456 5.171779 4.110736 7.611698 2.500121 3.293138 1.382560 3.526734 0.000000 8.133989 2.758949 6.497096 6.903910 7.091651 6.090734 6.420394 4.592731 5.066244 4.133941 6.239640 2.499866 1.383314 3.386130 2.415863 4.382958 0.000000 7.024221 2.795659 6.304747 6.086222 5.684031 6.070422 5.424014 4.916532 3.992269 3.528839 6.685529 2.500017 3.376915 1.382478 4.364897 2.415988 3.769825 0.000000 9.477566 4.754957 8.236559 8.081888 8.653150 7.392087 8.345595 5.889046 7.163598 5.845407 8.167714 3.781817 2.395981 4.527078 1.394934 4.754802 2.789637 5.453179 0.000000 7.951548 4.781122 7.975889 6.959181 6.825708 7.340174 7.140773 6.261178 6.000364 5.176747 8.675828 3.781927 4.532274 2.394382 4.749577 1.394944 5.472320 2.789718 5.851728 0.000000 9.400265 4.126166 7.665265 8.141337 8.418666 7.231989 7.714306 5.743081 6.401243 5.467372 7.266751 3.781740 2.395947 4.600372 2.789693 5.420402 1.394934 4.989646 2.415863 6.452184 0.000000 7.813389 4.163880 7.394306 7.000754 6.458196 7.197803 6.351929 6.156076 5.019466 4.727891 7.875760 3.781816 4.593450 2.394328 5.401146 2.789798 4.994687 1.394850 6.432028 2.415993 6.094723 0.000000 10.009826 4.952251 8.459973 8.666493 9.119610 7.815041 8.586328 6.306909 7.334979 6.199387 8.166731 4.281173 2.766685 5.067384 2.416042 5.574961 2.416082 5.714922 1.394784 6.616615 1.394910 6.734897 0.000000 8.245833 4.985992 8.161464 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136.0755 268.4009 -65.9765 4.1315 -15.6542 9.1900 -1604.5049 -1356.8643 -671.6893 26.5347 -22.3300 -3.2009 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:11,23,24,19,21,20,22,15,17,16,18,8,9,13,14,10,6,7,12,4,5,3,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(17,18)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3/rA:47OONCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s3s4;s3s5;s6;s7;s2s8s9;s3;s2;s12;s12;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s4;s5;s6;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.579635 0.000000 2.656000 4.158257 0.000000 1.509219 4.385819 2.343418 0.000000 1.510051 4.348729 2.344036 1.497777 0.000000 2.580271 3.861258 1.483184 1.539164 2.424236 0.000000 2.581862 3.792715 1.485894 2.423804 1.538682 2.341865 0.000000 3.855993 2.515046 2.514603 2.507484 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4.829159 4.804281 4.181997 6.258212 2.570693 1.415565 3.758209 2.443144 4.976379 0.000000 7.028565 3.084010 6.615331 5.888138 5.742386 6.074186 5.849228 4.863257 4.550722 3.685774 7.284583 2.557047 3.145386 1.418455 3.545733 2.442847 4.095240 0.000000 10.280212 4.871571 8.836618 8.914537 9.126698 8.307373 8.657800 6.744270 7.222565 6.245952 8.787013 3.854655 2.457949 4.401261 1.411755 5.222694 2.825101 4.697438 0.000000 6.966755 4.752967 7.285779 5.748409 6.127227 6.260424 6.796662 5.271752 5.969854 4.732853 8.238218 3.863892 4.858218 2.459433 4.856910 1.415074 6.161182 2.827093 6.146629 0.000000 9.639362 4.130825 7.765045 8.442915 8.418265 7.625966 7.581221 6.190496 6.132134 5.592425 7.423323 3.867766 2.454151 4.924254 2.818832 6.104187 1.414161 5.121443 2.442378 7.220384 0.000000 7.485472 4.393085 7.524483 6.451665 6.272521 6.920368 6.655217 5.867838 5.520511 4.725488 8.360292 3.856062 4.472051 2.454948 4.622263 2.820693 5.468329 1.410484 5.705165 2.447331 6.406194 0.000000 10.578153 5.029186 8.862573 9.292976 9.377093 8.548625 8.688913 7.033985 7.226534 6.489533 8.613107 4.375786 2.843795 5.191721 2.449759 6.213802 2.453840 5.381925 1.414821 7.221943 1.413237 6.516811 0.000000 7.460094 5.088357 7.832669 6.392203 6.455985 7.007275 7.095594 6.046367 6.164544 5.175839 8.796749 4.371151 5.186481 2.841102 5.187543 2.447679 6.368364 2.450976 6.359763 1.412907 7.352146 1.416823 7.356462 0.000000 2.215405 4.671732 3.386242 1.094800 2.300582 2.298926 3.417796 2.870503 3.919057 3.298745 4.730072 5.064330 6.579728 4.926258 7.493664 4.562992 7.290310 5.698276 8.863826 5.061006 8.694403 6.099444 9.402908 5.814961 0.000000 2.216247 4.607929 3.386966 2.300237 1.094666 3.418383 2.298026 3.921795 2.870651 3.295787 4.730885 5.510119 6.866365 5.281657 7.975821 5.483080 7.272872 5.419910 9.249354 5.815540 8.650636 5.748197 9.554024 5.941954 2.733014 0.000000 3.075956 4.694176 2.141238 2.232894 3.356118 1.104632 3.322426 2.223497 3.982147 3.547879 2.831961 5.310755 6.556023 5.932555 7.628936 5.894524 6.903492 6.947178 8.821864 6.876033 8.206161 7.792047 9.083143 7.764663 2.763236 4.369213 0.000000 3.077345 4.593727 2.142836 3.355149 2.231736 3.321176 1.104276 3.985032 2.220059 3.541130 2.834097 5.949902 6.989555 6.381520 8.342251 6.991819 6.872597 6.593884 9.406526 7.734833 8.132345 7.368430 9.319178 7.908178 4.368296 2.762051 4.190910 0.000000 4.299506 2.944425 3.468701 2.815413 3.797080 2.210764 3.876335 1.107911 3.539054 2.205164 4.138073 3.011656 4.365729 3.543879 5.269769 3.465132 5.076787 4.747223 6.557796 4.623414 6.406375 5.643811 7.052245 5.596522 2.751823 4.406393 2.555153 4.967339 0.000000 4.689876 2.602971 2.789343 3.468035 4.068730 2.193397 3.447100 1.107121 3.016261 2.184950 2.841508 3.221731 4.197259 4.315366 5.361839 4.733930 4.401126 5.357107 6.440989 6.014108 5.669515 6.510117 6.577102 6.795829 3.917279 4.858556 2.547613 4.375367 1.784719 0.000000 4.686954 2.469582 2.783922 4.063110 3.465995 3.439871 2.190019 3.011134 1.106195 2.174115 2.836057 3.943957 4.673895 4.754520 6.079013 5.708234 4.366592 5.027413 7.011980 6.723494 5.593254 6.147104 6.811559 6.915375 4.853000 3.917607 4.368106 2.546886 4.026467 3.012143 0.000000 4.316851 2.753207 3.476120 3.804206 2.831911 3.878078 2.222589 3.531262 1.106191 2.181076 4.140794 4.040988 4.988068 4.256412 6.264044 5.145435 5.007832 4.177133 7.324465 5.849849 6.282886 5.009398 7.337883 5.790903 4.410897 2.771559 4.969033 2.572872 4.320997 4.020682 1.778399 0.000000 3.985825 2.113160 3.607777 2.787232 2.785946 3.006115 3.001727 2.187809 2.184027 1.109200 4.556769 2.679831 4.116702 2.595143 5.165037 3.027335 4.763672 3.159467 6.479229 3.857383 6.164122 3.953968 6.908838 4.257080 2.861924 2.859425 3.971317 3.966057 2.413148 3.068728 3.062511 2.396093 0.000000 4.431432 5.183069 2.102009 4.120214 4.432630 2.786456 3.457069 3.512818 4.118988 4.405871 1.105412 6.203764 7.062575 7.217534 8.328802 7.625959 6.870352 8.050325 9.271559 8.762945 7.990965 9.128058 9.126206 9.455356 5.024202 5.488025 2.629290 3.793899 4.361231 3.110581 3.873973 5.172759 5.269935 0.000000 4.836537 3.763972 2.191921 4.246003 4.247171 2.942540 2.945390 2.936090 2.935406 3.332789 1.117903 4.940559 5.621938 6.071165 6.966691 6.758487 5.259254 6.764901 7.834040 7.954832 6.366695 7.952970 7.578733 8.490824 5.132717 5.134475 3.325337 3.328705 3.960861 2.360114 2.356284 3.958258 4.372821 1.794636 0.000000 4.432126 5.141834 2.101674 4.431704 4.119352 3.454313 2.786607 4.120442 3.506907 4.401220 1.105354 6.443238 7.234444 7.376315 8.612111 8.008710 6.854081 7.920415 9.510074 9.060610 7.955693 8.974877 9.223888 9.503852 5.487004 5.023308 3.792632 2.629528 5.169585 3.878528 3.103193 4.364357 5.266251 1.783641 1.794083 0.000000 6.328716 2.121170 5.162736 4.874178 5.424924 4.293493 5.223130 2.745655 4.173483 2.732783 5.480733 1.113311 2.155365 2.153060 2.914626 2.601797 3.175251 3.452507 4.206884 4.015162 4.392913 4.607932 4.813148 4.835047 4.781755 5.763178 4.765151 6.208651 2.359936 2.764369 4.361901 4.664188 2.967000 5.872135 4.843914 6.418063 0.000000 8.966087 4.148992 7.979751 7.539699 7.915174 7.179526 7.783406 5.644219 6.479011 5.216536 8.254841 2.743910 2.180320 2.769815 1.096675 3.213015 3.437367 3.390351 2.175527 4.093140 3.915414 4.232876 3.441506 4.535791 7.277525 7.971795 7.686428 8.675810 5.195612 5.641506 6.594111 6.589720 5.156018 8.715594 7.486457 9.099575 2.939542 0.000000 6.370656 3.805424 6.164904 4.924039 5.672157 4.972181 6.090276 3.799765 5.315116 3.805320 6.916593 2.760221 3.899186 2.177028 4.062690 1.098128 5.202327 3.437908 5.433236 2.180359 6.331530 3.918821 6.434718 3.441768 4.330557 5.763420 5.380037 7.147883 2.930446 4.352149 5.904757 5.596597 3.309602 7.257274 6.568423 7.877970 2.332631 3.415473 0.000000 7.579989 2.301296 5.644421 6.485101 6.355410 5.657263 5.420306 4.350281 4.002747 3.653034 5.354107 2.761092 2.165010 4.032887 3.428168 5.284719 1.092847 4.346476 3.917874 6.490837 2.187099 5.745780 3.448719 6.685770 6.885466 6.661106 6.335867 5.954167 4.823890 3.875984 3.412850 4.267484 4.402714 6.035504 4.342866 5.864642 3.367029 4.332729 5.500017 0.000000 7.348317 2.947807 6.661603 6.289120 5.956224 6.342750 5.815943 5.125665 4.379721 3.797413 7.178548 2.744571 2.969651 2.172782 3.541465 3.431958 3.575995 1.095869 4.495197 3.922926 4.517771 2.182410 4.919248 3.447601 6.275897 5.652167 7.269867 6.434574 5.216418 5.478144 4.668637 3.902416 3.514820 8.021735 6.570832 7.709482 3.810622 3.701821 4.337310 3.756764 0.000000 11.159273 5.859402 9.820043 9.762369 10.033586 9.206833 9.649645 7.637547 8.228094 7.184034 9.810162 4.724420 3.447874 5.064548 2.175042 5.698976 3.921049 5.325567 1.095965 6.474703 3.437722 6.148185 2.181040 6.679300 9.624757 10.120842 9.683307 10.427408 7.343722 7.370877 8.069331 8.305412 7.327866 10.259990 8.872969 10.562895 4.991156 2.500424 5.890754 5.013792 5.228655 0.000000 7.245671 5.651952 7.808961 6.058633 6.604122 6.660763 7.425186 5.803067 6.761613 5.486788 8.825109 4.739526 5.761227 3.450169 5.668630 2.180769 7.102557 3.922912 6.938345 1.095824 8.151248 3.441985 8.087717 2.179223 5.220184 6.312850 7.153664 8.394208 5.020381 6.583124 7.564304 6.709877 4.590410 9.257611 8.622169 9.689109 4.693101 4.802907 2.509767 7.444032 5.018734 7.172464 0.000000 10.091951 4.741408 8.049826 8.986961 8.864894 8.091245 7.876064 6.753052 6.466114 6.153288 7.544562 4.744748 3.444023 5.860506 3.915027 7.089758 2.176006 5.982447 3.437233 8.214981 1.096209 7.275488 2.178266 8.297781 9.347299 9.132099 8.667812 8.306147 7.103131 6.141469 5.771464 6.616962 6.828726 8.120720 6.454771 7.955137 5.269669 5.011593 7.316009 2.518297 5.264878 4.346111 9.167200 0.000000 8.115807 5.112606 8.205317 7.210610 6.845414 7.737900 7.197973 6.746966 6.049652 5.479375 9.031210 4.731453 5.179184 3.446686 5.310819 3.916615 6.014760 2.175641 6.234625 3.439996 6.839623 1.095923 6.945367 2.180521 6.919004 6.205141 8.666359 7.790738 6.622504 7.377811 6.640794 5.371484 4.737434 9.868868 8.623708 9.550892 5.580290 5.014780 5.014743 6.266604 2.514871 6.643724 4.347383 7.631546 0.000000 11.642639 6.090709 9.860139 10.369697 10.434988 9.590081 9.698089 8.087565 8.233300 7.557180 9.530449 5.471643 3.939726 6.255277 3.443562 7.254426 3.447555 6.374161 2.182697 8.214614 2.182180 7.445993 1.095931 8.302021 10.493884 10.611283 10.102162 10.285883 8.116366 7.580129 7.757021 8.325711 7.994460 10.023912 8.467996 10.100070 5.884191 4.347052 7.471592 4.357251 5.868523 2.515830 9.063594 2.513387 7.797660 0.000000 8.072666 6.149193 8.699930 7.114364 7.140049 7.873477 7.907299 7.019088 7.065721 6.157303 9.736817 5.466980 6.248843 3.936934 6.166799 3.442094 7.419857 3.443561 7.271015 2.179870 8.357371 2.183328 8.299664 1.095835 6.468402 6.519641 8.620627 8.677170 6.549064 7.819470 7.866041 6.618690 5.180998 10.398973 9.487767 10.417113 5.909707 5.463641 4.348419 7.744342 4.353845 7.497678 2.512256 9.298200 2.512557 9.203223 0.000000 0.3513802 0.1565159 0.1202335 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 276 276 276 276 276 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 18145 NPrTT= 92379 LenC2= 15860 LenP2D= 49739. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 8.49D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 274 275 277 277 277 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1017.42342305658 -1017.54753458384 -0.124111527263 -1017.75402997961 -0.206495395770 -1017.75682987571 -0.002799896096 -1017.76701320293 -0.010183327220 -1017.76753869503 -0.000525492099 -1017.76756361069 -0.000024915668 -1017.76757073114 -0.000007120442 -1017.76784998284 -0.000279251702 -1017.76785093030 -0.000000947457 -1017.76785080510 0.000000125200 -1017.76785112891 -0.000000323811 -1017.76785114615 -0.000000017240 -1017.76785114678 -0.000000000636 -1017.76785114686 -0.000000000078 -1017.76785114692 -0.000000000056 -1017.76785115 16 1.014353206235e+03 -6.467975818632e+03 2.386681451350e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289633. IVT= 267464 IEndB= 267464 NGot= 939524096 MDV= 97054272 LenX= 97054272 LenY= 96972035 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.16201059e+00 1.26340137e-01 -2.30859855e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 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 0.054319416 0.005544309 -0.014461262 -0.005663434 -0.008694311 0.028614236 0.006431188 -0.010589697 0.006321216 -0.035689597 -0.007340386 -0.005292673 -0.031376527 0.009799643 0.016115829 0.008779818 -0.001689573 0.000256190 0.007491938 -0.002996637 -0.000631363 -0.000366170 -0.000978224 -0.010290978 -0.006578674 0.006375137 0.005187771 0.030481035 0.005021024 -0.003768959 0.008172684 -0.004573426 0.002031229 -0.013683494 -0.002541085 -0.019242279 0.023792695 0.020688834 0.003838322 0.011147615 -0.029318504 -0.002566777 -0.008999800 -0.003914713 -0.013349336 -0.005527790 0.010604910 -0.012875533 -0.004810990 -0.008167812 0.019265831 -0.000746568 0.009005035 0.019938235 -0.007360708 -0.001837435 -0.010566985 -0.005366214 0.006340157 -0.010668492 -0.002687131 -0.005373237 0.009345899 -0.000180932 0.005042911 0.010117481 -0.010253472 -0.009486943 0.000762447 -0.004372893 0.013065123 0.001984298 0.000031283 0.005287154 -0.014925562 0.002531260 0.015479927 -0.001518591 0.001729792 -0.008962813 -0.000122411 0.002855393 -0.002612427 0.008092497 -0.004058213 -0.000113701 -0.007411377 0.000431013 -0.003520207 0.005602146 0.000555300 -0.006109541 0.002927774 -0.002432963 0.006464343 0.001948306 -0.002255927 0.005400751 -0.005129237 0.001784785 -0.005117875 -0.003953212 -0.012707872 -0.003624176 0.005015616 0.003556661 0.002026947 0.005271710 0.001363912 0.001368626 -0.009014036 0.002937714 0.004049042 -0.005371577 0.000865141 -0.004615748 -0.005792789 0.006550056 0.003164395 0.001167620 0.003875471 -0.006540717 0.001096545 -0.003745296 -0.001561015 -0.005401445 -0.002329433 0.003888861 -0.005155901 -0.001411833 -0.003319896 0.005672710 0.000028291 0.003094076 0.006115779 -0.005028254 -0.004641609 0.000118355 -0.002078272 0.006530500 0.000702733 0.054319416 0.010424449 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1017.79648525093 -1017.79671167183 -0.000226420901 -1017.79671215796 -0.000000486133 -1017.79713335591 -0.000421197952 -1017.79713206269 0.000001293225 -1017.79713430293 -0.000002240236 -1017.79713433757 -0.000000034646 -1017.79713436718 -0.000000029609 -1017.79713436833 -0.000000001148 -1017.79713436852 -0.000000000197 -1017.79713436854 -0.000000000015 -1017.79713437 11 1.012614557376e+03 -6.415193123053e+03 2.361504172666e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289633. IVT= 267464 IEndB= 267464 NGot= 939524096 MDV= 97054272 LenX= 97054272 LenY= 96972035 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.764829 -18.764632 -13.986158 -9.961038 -9.952890 -9.950583 -9.950025 -9.938671 -9.936569 -9.919595 -9.915080 -9.914751 -9.914400 -9.913619 -9.913566 -9.913227 -9.909874 -9.903676 -9.902806 -9.902369 -9.902064 -9.902034 -9.898524 -9.897331 -0.962147 -0.932957 -0.851878 -0.786594 -0.772880 -0.728308 -0.705531 -0.699895 -0.682088 -0.675872 -0.669647 -0.660442 -0.610742 -0.593899 -0.589074 -0.559113 -0.552851 -0.539772 -0.537028 -0.524365 -0.512378 -0.488994 -0.474188 -0.466168 -0.458091 -0.451692 -0.424264 -0.423060 -0.412683 -0.406710 -0.396831 -0.392587 -0.389329 -0.384188 -0.382473 -0.379593 -0.373187 -0.368497 -0.366794 -0.361175 -0.355159 -0.349553 -0.343880 -0.330740 -0.322992 -0.318769 -0.314747 -0.308898 -0.306365 -0.300221 -0.296509 -0.295950 -0.292080 -0.264927 -0.255237 -0.236149 -0.234078 -0.221873 -0.216260 -0.209078 -0.203969 -0.158247 -0.051017 -0.047121 -0.036384 -0.030727 0.038505 0.044238 0.056207 0.071401 0.079804 0.085291 0.092097 0.094650 0.098921 0.102073 0.107674 0.108555 0.113458 0.120425 0.123917 0.126157 0.131119 0.133177 0.134184 0.140951 0.142648 0.145756 0.149198 0.153168 0.158519 0.160270 0.165777 0.170771 0.173528 0.177362 0.189821 0.195744 0.196652 0.199473 0.209765 0.214458 0.217363 0.221749 0.226385 0.230120 0.239379 0.241591 0.245130 0.251696 0.260224 0.270887 0.273774 0.275882 0.281740 0.287184 0.288587 0.295119 0.306029 0.311635 0.315521 0.316045 0.319218 0.327671 0.334344 0.341292 0.342535 0.346114 0.350712 0.352933 0.359147 0.362904 0.364776 0.368899 0.376616 0.380338 0.382508 0.391622 0.397339 0.398958 0.401860 0.406525 0.411502 0.413315 0.419054 0.423275 0.426161 0.428889 0.432802 0.444435 0.452295 0.455948 0.463550 0.465202 0.470172 0.475098 0.482988 0.491728 0.500566 0.505459 0.513425 0.530367 0.535281 0.538550 0.550903 0.557630 0.578052 0.590630 0.609219 0.615712 0.625582 0.628596 0.631940 0.639464 0.652288 0.661334 0.673413 0.688723 0.704725 0.720197 0.736099 0.741056 0.758649 0.805429 0.827691 0.841345 0.858936 0.861593 0.867481 0.876497 0.894245 0.900485 0.905947 0.914825 0.918568 0.929094 0.938877 0.944519 0.963050 0.969576 0.985385 1.012824 1.019486 1.025913 1.041310 1.044443 1.052589 1.058979 1.077121 1.082579 1.092222 1.103541 1.108466 1.119999 1.123679 1.133368 1.165032 1.173208 1.183393 1.201769 1.221138 1.237304 1.241750 1.255332 1.269910 1.288210 1.302821 1.345711 1.355439 1.390688 1.407077 1.450201 1.500417 1.504035 1.524100 1.533653 1.708222 1.881545 22.293497 22.381425 22.433276 22.535158 22.542862 22.550563 22.552149 22.560464 22.564417 22.581104 22.621912 22.640685 22.650521 22.653984 22.666245 22.670382 22.673134 22.690979 22.705970 22.774488 22.783334 31.539694 41.524627 41.602647 29.116804 29.117814 22.048074 15.957663 15.959914 15.956143 15.956037 15.958474 15.958612 15.954286 15.955492 15.954930 15.956320 15.954558 15.957866 15.955850 15.954349 15.955736 15.955896 15.956085 15.956518 15.954623 15.956284 15.954468 2.195251 2.421069 1.796992 1.507023 1.494201 1.542499 1.630703 1.470219 1.604461 1.636675 1.616877 1.712551 1.630792 1.763771 1.487730 1.472905 1.453804 1.511987 1.492580 1.407526 1.454132 1.383473 1.069906 1.100267 1.117139 1.320989 1.242674 1.348012 1.365638 1.297331 1.343848 1.393642 1.389377 1.281455 1.387334 1.212096 1.212977 1.188375 1.249254 1.356582 1.290603 1.201912 1.409920 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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 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 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 1.13276 0.85888 0.98162 0.95938 0.95730 1.33123 1.01172 0.29668 0.46212 0.28363 1.13241 0.85929 0.94045 0.94931 0.96827 1.27249 1.16170 0.21473 0.44255 0.37828 1.15932 0.83096 0.82769 0.72858 1.22904 0.91323 0.89233 0.38031 0.04088 0.05372 1.17442 0.81396 0.75837 0.55852 0.74466 0.91190 0.90555 0.08541 0.10660 0.09967 1.17442 0.81396 0.75877 0.56070 0.75286 0.94427 0.86431 0.08728 0.16441 0.03709 1.17438 0.81405 0.73085 0.59647 0.85855 0.87012 0.85686 0.09011 0.06934 0.10596 1.17438 0.81409 0.73250 0.58237 0.87570 0.82312 0.88886 0.11272 0.02766 0.12211 1.17429 0.81417 0.72161 0.64337 0.86105 0.91333 0.88863 0.09055 0.21632 0.16747 1.17427 0.81415 0.72183 0.65062 0.85819 0.93312 0.87479 0.07320 0.26825 0.14996 1.17446 0.81401 0.73953 0.56307 0.74040 0.90768 0.88594 -0.02158 0.10824 0.03991 1.17425 0.81440 0.73323 0.69022 0.94038 0.80308 0.94567 0.21594 0.09518 0.23371 1.17439 0.81383 0.73444 0.67685 0.80966 0.89531 0.86108 0.04450 0.08204 0.18612 1.17440 0.81391 0.75304 0.43877 0.89001 0.84765 0.84525 -0.15529 0.02324 0.00541 1.17440 0.81391 0.75545 0.39847 0.78378 0.89139 0.91137 0.17584 -0.13093 -0.26011 1.17437 0.81402 0.75051 0.55374 0.90263 0.86626 0.84774 0.04109 0.18740 0.24844 1.17439 0.81404 0.75102 0.55987 0.77901 0.91727 0.91616 0.25868 0.10959 0.17523 1.17438 0.81401 0.75131 0.56575 0.93904 0.83607 0.83816 0.17679 0.13383 0.19798 1.17439 0.81400 0.75305 0.55707 0.76441 0.91999 0.92766 0.20393 0.04610 0.19853 1.17441 0.81413 0.75474 0.52329 0.92115 0.84461 0.83870 0.14031 0.08251 0.13560 1.17441 0.81415 0.75479 0.52573 0.77090 0.91134 0.92216 0.21650 0.03028 0.10561 1.17442 0.81413 0.75427 0.52482 0.90206 0.85543 0.84540 -0.03837 0.19008 0.19604 1.17442 0.81414 0.75527 0.53184 0.77074 0.91551 0.91811 0.23845 0.02580 0.08407 1.17442 0.81416 0.75490 0.53552 0.91652 0.85107 0.83460 0.09801 0.14934 0.11958 1.17443 0.81416 0.75554 0.54184 0.76887 0.93176 0.89924 0.22267 0.14257 -0.00884 0.51417 0.24138 0.51406 0.23886 0.51629 0.23945 0.51679 0.23518 0.51405 0.28025 0.51072 0.25044 0.51107 0.25306 0.51224 0.26328 0.51858 0.25540 0.51204 0.25801 0.51196 0.29434 0.51199 0.25789 0.51460 0.27666 0.51572 0.24312 0.51596 0.25306 0.51248 0.20977 0.51344 0.23051 0.51634 0.25941 0.51592 0.25618 0.51638 0.26014 0.51572 0.25633 0.51611 0.25733 0.51561 0.25421 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 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 -0.275323 -0.319476 -0.056058 -0.159065 -0.158077 -0.166686 -0.153499 -0.490778 -0.518374 0.048343 -0.646061 -0.278221 0.363618 0.486447 -0.386205 -0.455271 -0.427323 -0.359117 -0.229472 -0.225883 -0.218274 -0.228352 -0.248123 -0.242245 0.244441 0.247080 0.244254 0.248031 0.205703 0.238835 0.235866 0.224477 0.226026 0.229949 0.193693 0.230122 0.208747 0.241155 0.230982 0.277756 0.256048 0.224247 0.227894 0.223484 0.227953 0.226553 0.230181 0.00000 -1.06921701e+00 3.47006683e-02 -1.89005486e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7177 0.0882 -0.4804 2.7612 -165.7200 -132.4129 -131.4418 -9.6262 3.1396 -2.4774 -22.5285 10.7787 11.7498 -9.6262 3.1396 -2.4774 -219.2677 29.3174 -24.2641 -21.7101 -67.4974 10.7646 15.0488 9.2734 9.1883 10.6533 -8830.5017 -3103.7758 -960.8676 -353.9201 58.6856 -355.2562 243.0977 -42.4733 301.9966 -1785.9388 -1412.3423 -647.8757 113.9228 -70.3774 -93.3238 0 -1017.7971344 8.395E-9 1.287E-5 -16.7493718,8.0137111,8.7356607,-7.1568646,2.3342034,-1.8418936 C01 [X(C21H23N1O2)] -1.069217 0.0347007 -0.1890055 @ -0.000003563 -0.000006864 0.000003571 -0.000015386 0.000033684 -0.000047783 0.000033596 0.000019570 -0.000012247 0.000000038 0.000008275 0.000017785 0.000009112 0.000003057 -0.000021192 -0.000023847 -0.000017904 -0.000012416 -0.000016972 0.000000316 0.000021389 0.000012380 0.000002974 -0.000013888 0.000011352 0.000003637 0.000009698 -0.000024838 -0.000012591 0.000018996 -0.000002290 -0.000029283 -0.000001873 0.000053055 -0.000013786 0.000046289 0.000004245 -0.000023502 0.000026189 -0.000011422 0.000020019 -0.000015693 -0.000027665 -0.000002805 0.000006010 -0.000011657 0.000001628 0.000004603 0.000012709 0.000013996 -0.000001296 0.000002228 0.000009415 0.000013214 0.000018687 0.000015092 -0.000009936 0.000006057 0.000009665 0.000005950 -0.000033695 -0.000004514 -0.000009977 0.000002236 -0.000004090 0.000001173 0.000020001 0.000001721 0.000004112 0.000007642 -0.000000280 -0.000002335 -0.000000460 -0.000006670 -0.000003488 -0.000000051 -0.000005850 0.000011967 -0.000001097 -0.000002596 0.000000757 0.000002968 -0.000003760 -0.000004385 -0.000003663 0.000005918 0.000002880 -0.000001937 -0.000003620 0.000000938 -0.000006789 -0.000002054 -0.000005884 0.000001420 -0.000002706 -0.000002258 0.000001694 -0.000000206 0.000000455 -0.000003038 -0.000002626 -0.000003615 -0.000002141 -0.000003624 -0.000006472 -0.000003108 -0.000002625 -0.000003786 -0.000005832 -0.000001395 -0.000010530 0.000006646 0.000007325 -0.000007009 -0.000001082 -0.000001271 0.000001481 -0.000004938 -0.000000652 -0.000010079 -0.000000330 -0.000010984 -0.000003045 -0.000001950 0.000002637 0.000001270 0.000001642 0.000003238 0.000003246 -0.000001486 -0.000001623 -0.000001556 0.000004337 0.000000454 0.000004625 -0.000004000 0.000003113 -0.000000329 0.000001191 0.000002149 0.000004469 298.2301999999998 AuxInfo=1/0/N:11,23,24,19,21,20,22,15,17,16,18,8,9,13,14,10,6,7,12,4,5,3,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(17,18)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3/rA:47OONCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s3s4;s3s5;s6;s7;s2s8s9;s3;s2;s12;s12;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s4;s5;s6;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000024337 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C21H23NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.2301999999998 0 1 AuxInfo=1/0/N:11,23,24,19,21,20,22,15,17,16,18,8,9,13,14,10,6,7,12,4,5,3,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(17,18)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3/rA:47OONCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s3s4;s3s5;s6;s7;s2s8s9;s3;s2;s12;s12;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s4;s5;s6;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1597.inp" -scrdir="/scratch/" chk=000024337-Freq.chk nprocshared=8 mem=31GB #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 000024337 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000324 0.000073 0.074905 0.025216 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.612947e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2023.2772887524 286 668 286 86 86 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 47 47 47 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 0 298.2301999999998 AuxInfo=1/0/N:11,23,24,19,21,20,22,15,17,16,18,8,9,13,14,10,6,7,12,4,5,3,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(17,18)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3/rA:47OONCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s3s4;s3s5;s6;s7;s2s8s9;s3;s2;s12;s12;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s4;s5;s6;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.579635 0.000000 2.656000 4.158257 0.000000 1.509220 4.385819 2.343417 0.000000 1.510051 4.348730 2.344036 1.497777 0.000000 2.580271 3.861257 1.483184 1.539164 2.424236 0.000000 2.581862 3.792715 1.485894 2.423804 1.538682 2.341864 0.000000 3.855993 2.515046 2.514603 2.507483 3.193933 1.569695 2.928360 0.000000 3.854004 2.399571 2.511356 3.190572 2.505808 2.925105 1.565026 2.608670 0.000000 4.103142 1.482594 2.975056 2.920918 2.919176 2.581237 2.575732 1.559225 1.551183 0.000000 4.064476 4.446054 1.462859 3.745612 3.746178 2.537277 2.539711 3.125270 3.122520 3.661430 0.000000 6.440885 1.480679 5.287229 5.077290 5.325686 4.639625 5.053946 3.119187 3.772538 2.501801 5.628625 0.000000 7.855926 2.420978 6.424736 6.528711 6.688562 5.938319 6.207930 4.397847 4.798539 3.794367 6.495670 1.532778 0.000000 6.501221 2.485827 5.952731 5.180346 5.368895 5.190419 5.479253 3.852502 4.279369 3.028114 6.592678 1.530154 2.562422 0.000000 8.986225 3.750544 7.718085 7.598855 7.863265 7.087252 7.522369 5.523986 6.135634 5.023313 7.830434 2.550386 1.418324 3.038395 0.000000 6.465980 3.568334 6.333917 5.100261 5.574875 5.302151 6.000515 4.115881 5.076702 3.685117 7.135632 2.559989 3.667717 1.415259 3.843626 0.000000 8.243325 2.720280 6.460734 7.037337 7.027474 6.271363 6.251941 4.829159 4.804281 4.181997 6.258212 2.570692 1.415565 3.758208 2.443144 4.976378 0.000000 7.028565 3.084010 6.615330 5.888137 5.742386 6.074185 5.849228 4.863257 4.550721 3.685773 7.284583 2.557047 3.145386 1.418456 3.545733 2.442847 4.095240 0.000000 10.280211 4.871571 8.836618 8.914536 9.126698 8.307372 8.657799 6.744269 7.222565 6.245952 8.787012 3.854655 2.457948 4.401261 1.411755 5.222694 2.825101 4.697437 0.000000 6.966754 4.752966 7.285778 5.748408 6.127226 6.260423 6.796662 5.271751 5.969853 4.732853 8.238218 3.863892 4.858217 2.459433 4.856909 1.415074 6.161181 2.827092 6.146629 0.000000 9.639362 4.130825 7.765045 8.442914 8.418265 7.625966 7.581222 6.190496 6.132134 5.592424 7.423323 3.867765 2.454151 4.924254 2.818832 6.104187 1.414161 5.121443 2.442377 7.220384 0.000000 7.485473 4.393086 7.524483 6.451666 6.272522 6.920368 6.655218 5.867839 5.520511 4.725489 8.360293 3.856063 4.472051 2.454949 4.622263 2.820694 5.468330 1.410485 5.705164 2.447331 6.406194 0.000000 10.578153 5.029186 8.862572 9.292975 9.377093 8.548624 8.688913 7.033985 7.226533 6.489532 8.613107 4.375786 2.843795 5.191721 2.449759 6.213802 2.453840 5.381924 1.414821 7.221943 1.413237 6.516811 0.000000 7.460093 5.088357 7.832668 6.392202 6.455985 7.007275 7.095594 6.046367 6.164543 5.175839 8.796749 4.371152 5.186481 2.841102 5.187542 2.447679 6.368364 2.450976 6.359763 1.412906 7.352145 1.416823 7.356462 0.000000 2.215406 4.671732 3.386241 1.094800 2.300582 2.298926 3.417796 2.870503 3.919057 3.298745 4.730072 5.064330 6.579728 4.926258 7.493663 4.562992 7.290310 5.698276 8.863826 5.061005 8.694403 6.099445 9.402908 5.814961 0.000000 2.216247 4.607929 3.386966 2.300238 1.094666 3.418384 2.298026 3.921796 2.870651 3.295787 4.730886 5.510119 6.866365 5.281657 7.975821 5.483080 7.272872 5.419910 9.249353 5.815540 8.650637 5.748198 9.554024 5.941954 2.733015 0.000000 3.075956 4.694176 2.141237 2.232893 3.356118 1.104632 3.322425 2.223497 3.982148 3.547880 2.831962 5.310754 6.556024 5.932554 7.628935 5.894523 6.903491 6.947178 8.821863 6.876033 8.206161 7.792048 9.083143 7.764663 2.763236 4.369213 0.000000 3.077345 4.593727 2.142836 3.355149 2.231736 3.321176 1.104276 3.985032 2.220059 3.541130 2.834097 5.949901 6.989555 6.381519 8.342251 6.991819 6.872596 6.593884 9.406525 7.734832 8.132345 7.368430 9.319178 7.908177 4.368296 2.762051 4.190911 0.000000 4.299507 2.944425 3.468701 2.815412 3.797080 2.210764 3.876335 1.107911 3.539055 2.205165 4.138073 3.011656 4.365729 3.543879 5.269769 3.465132 5.076787 4.747222 6.557795 4.623414 6.406375 5.643812 7.052245 5.596522 2.751822 4.406393 2.555154 4.967339 0.000000 4.689876 2.602970 2.789342 3.468035 4.068730 2.193397 3.447100 1.107121 3.016261 2.184950 2.841508 3.221730 4.197259 4.315365 5.361838 4.733930 4.401125 5.357106 6.440989 6.014108 5.669515 6.510117 6.577102 6.795828 3.917279 4.858556 2.547613 4.375367 1.784720 0.000000 4.686954 2.469581 2.783922 4.063110 3.465996 3.439871 2.190020 3.011134 1.106196 2.174114 2.836057 3.943957 4.673895 4.754519 6.079013 5.708233 4.366591 5.027413 7.011980 6.723493 5.593254 6.147104 6.811558 6.915375 4.853000 3.917608 4.368106 2.546886 4.026467 3.012143 0.000000 4.316851 2.753207 3.476120 3.804206 2.831911 3.878078 2.222589 3.531262 1.106190 2.181076 4.140793 4.040988 4.988069 4.256412 6.264043 5.145434 5.007832 4.177132 7.324464 5.849848 6.282886 5.009399 7.337883 5.790903 4.410897 2.771558 4.969032 2.572871 4.320997 4.020682 1.778399 0.000000 3.985826 2.113160 3.607777 2.787233 2.785947 3.006115 3.001727 2.187810 2.184027 1.109200 4.556769 2.679830 4.116702 2.595142 5.165036 3.027334 4.763671 3.159466 6.479228 3.857382 6.164122 3.953968 6.908837 4.257080 2.861925 2.859426 3.971318 3.966057 2.413149 3.068728 3.062511 2.396092 0.000000 4.431432 5.183069 2.102010 4.120215 4.432630 2.786457 3.457069 3.512818 4.118988 4.405871 1.105412 6.203763 7.062576 7.217534 8.328802 7.625958 6.870352 8.050325 9.271559 8.762945 7.990965 9.128059 9.126205 9.455356 5.024202 5.488026 2.629290 3.793900 4.361232 3.110582 3.873973 5.172759 5.269935 0.000000 4.836537 3.763973 2.191921 4.246003 4.247171 2.942541 2.945390 2.936090 2.935407 3.332789 1.117903 4.940559 5.621938 6.071165 6.966691 6.758488 5.259254 6.764901 7.834040 7.954832 6.366696 7.952971 7.578733 8.490825 5.132717 5.134475 3.325337 3.328705 3.960862 2.360115 2.356284 3.958258 4.372822 1.794636 0.000000 4.432126 5.141834 2.101674 4.431704 4.119352 3.454313 2.786606 4.120442 3.506908 4.401220 1.105354 6.443237 7.234445 7.376314 8.612111 8.008710 6.854081 7.920415 9.510074 9.060609 7.955694 8.974877 9.223888 9.503852 5.487003 5.023308 3.792631 2.629528 5.169585 3.878528 3.103194 4.364357 5.266251 1.783641 1.794083 0.000000 6.328717 2.121171 5.162736 4.874178 5.424925 4.293493 5.223130 2.745655 4.173483 2.732784 5.480733 1.113311 2.155366 2.153060 2.914625 2.601796 3.175251 3.452507 4.206883 4.015161 4.392914 4.607933 4.813148 4.835047 4.781756 5.763179 4.765151 6.208652 2.359936 2.764369 4.361902 4.664188 2.967000 5.872136 4.843916 6.418063 0.000000 8.966086 4.148991 7.979750 7.539698 7.915174 7.179525 7.783406 5.644218 6.479010 5.216536 8.254841 2.743910 2.180319 2.769814 1.096674 3.213015 3.437366 3.390351 2.175527 4.093140 3.915413 4.232877 3.441506 4.535791 7.277525 7.971795 7.686427 8.675809 5.195611 5.641505 6.594111 6.589719 5.156017 8.715594 7.486457 9.099574 2.939542 0.000000 6.370656 3.805424 6.164903 4.924038 5.672157 4.972180 6.090276 3.799765 5.315116 3.805320 6.916593 2.760221 3.899186 2.177027 4.062690 1.098128 5.202326 3.437907 5.433235 2.180359 6.331530 3.918822 6.434717 3.441768 4.330557 5.763420 5.380037 7.147882 2.930445 4.352148 5.904756 5.596597 3.309602 7.257274 6.568423 7.877970 2.332630 3.415473 0.000000 7.579989 2.301295 5.644421 6.485100 6.355410 5.657263 5.420307 4.350280 4.002747 3.653033 5.354106 2.761091 2.165010 4.032886 3.428168 5.284719 1.092847 4.346476 3.917873 6.490836 2.187099 5.745780 3.448719 6.685770 6.885466 6.661106 6.335867 5.954167 4.823890 3.875984 3.412850 4.267484 4.402713 6.035503 4.342867 5.864642 3.367029 4.332728 5.500016 0.000000 7.348317 2.947808 6.661603 6.289120 5.956224 6.342749 5.815944 5.125666 4.379721 3.797412 7.178548 2.744572 2.969651 2.172782 3.541465 3.431958 3.575995 1.095868 4.495196 3.922925 4.517771 2.182409 4.919248 3.447601 6.275897 5.652167 7.269867 6.434573 5.216418 5.478144 4.668638 3.902417 3.514819 8.021735 6.570832 7.709482 3.810623 3.701821 4.337310 3.756765 0.000000 11.159273 5.859403 9.820043 9.762368 10.033587 9.206833 9.649645 7.637547 8.228094 7.184034 9.810162 4.724421 3.447874 5.064548 2.175042 5.698976 3.921049 5.325568 1.095966 6.474704 3.437722 6.148186 2.181040 6.679301 9.624758 10.120843 9.683307 10.427408 7.343722 7.370877 8.069331 8.305413 7.327865 10.259990 8.872969 10.562895 4.991156 2.500424 5.890754 5.013792 5.228655 0.000000 7.245672 5.651953 7.808961 6.058633 6.604122 6.660763 7.425186 5.803067 6.761612 5.486788 8.825110 4.739527 5.761227 3.450169 5.668630 2.180769 7.102557 3.922912 6.938345 1.095824 8.151248 3.441985 8.087717 2.179223 5.220185 6.312850 7.153664 8.394208 5.020381 6.583124 7.564304 6.709877 4.590410 9.257611 8.622170 9.689109 4.693101 4.802908 2.509768 7.444032 5.018734 7.172465 0.000000 10.091952 4.741409 8.049826 8.986961 8.864895 8.091245 7.876065 6.753052 6.466114 6.153288 7.544562 4.744748 3.444023 5.860506 3.915028 7.089758 2.176007 5.982447 3.437233 8.214981 1.096209 7.275488 2.178266 8.297782 9.347300 9.132100 8.667813 8.306147 7.103132 6.141469 5.771464 6.616962 6.828726 8.120720 6.454772 7.955138 5.269670 5.011593 7.316009 2.518297 5.264879 4.346111 9.167201 0.000000 8.115807 5.112607 8.205317 7.210610 6.845414 7.737900 7.197973 6.746966 6.049652 5.479375 9.031210 4.731454 5.179184 3.446687 5.310819 3.916615 6.014760 2.175641 6.234624 3.439997 6.839622 1.095923 6.945367 2.180522 6.919004 6.205141 8.666359 7.790738 6.622505 7.377810 6.640794 5.371484 4.737433 9.868868 8.623709 9.550892 5.580290 5.014780 5.014743 6.266604 2.514870 6.643725 4.347383 7.631546 0.000000 11.642638 6.090709 9.860139 10.369696 10.434988 9.590080 9.698089 8.087565 8.233300 7.557180 9.530448 5.471643 3.939725 6.255276 3.443563 7.254426 3.447555 6.374161 2.182697 8.214613 2.182179 7.445994 1.095931 8.302021 10.493884 10.611283 10.102162 10.285883 8.116366 7.580128 7.757021 8.325711 7.994459 10.023911 8.467997 10.100070 5.884191 4.347052 7.471592 4.357251 5.868524 2.515830 9.063594 2.513386 7.797660 0.000000 8.072666 6.149194 8.699930 7.114364 7.140049 7.873477 7.907299 7.019089 7.065721 6.157303 9.736817 5.466981 6.248842 3.936934 6.166799 3.442094 7.419856 3.443561 7.271014 2.179871 8.357371 2.183328 8.299664 1.095835 6.468402 6.519642 8.620628 8.677170 6.549064 7.819470 7.866041 6.618690 5.180998 10.398974 9.487768 10.417113 5.909706 5.463641 4.348419 7.744342 4.353845 7.497678 2.512255 9.298200 2.512558 9.203222 0.000000 C21H23NO2 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 0 298.2301999999998 AuxInfo=1/0/N:11,23,24,19,21,20,22,15,17,16,18,8,9,13,14,10,6,7,12,4,5,3,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(17,18)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3/rA:47OONCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s3s4;s3s5;s6;s7;s2s8s9;s3;s2;s12;s12;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s4;s5;s6;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3513803 0.1565159 0.1202335 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= 18145 NPrTT= 92379 LenC2= 15860 LenP2D= 49739. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 8.49D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 274 276 277 277 277 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1017.48630421340 -1017.59984372575 -0.113539512342 -1017.76987233607 -0.170028610324 -1017.77627126952 -0.006398933453 -1017.79592428578 -0.019653016254 -1017.79685280458 -0.000928518806 -1017.79688882236 -0.000036017777 -1017.79689791999 -0.000009097627 -1017.79708240636 -0.000184486371 -1017.79708274076 -0.000000334407 -1017.79708290481 -0.000000164042 -1017.79708313344 -0.000000228632 -1017.79708314970 -0.000000016265 -1017.79708315018 -0.000000000472 -1017.79708315031 -0.000000000129 -1017.79708315030 0.000000000003 -1017.79708315 16 1.012614875354e+03 -6.415193370255e+03 2.361504122997e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290681. IVT= 268512 IEndB= 268512 NGot= 4160749568 MDV= 3318278696 LenX= 3318278696 LenY= 3318196459 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= 41041 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 4160748808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854035986. 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.72D-14 1.00D-09 XBig12= 3.86D+02 8.18D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.72D-14 1.00D-09 XBig12= 8.99D+01 1.70D+00. 141 vectors produced by pass 2 Test12= 1.72D-14 1.00D-09 XBig12= 4.06D-01 6.51D-02. 141 vectors produced by pass 3 Test12= 1.72D-14 1.00D-09 XBig12= 2.84D-04 1.94D-03. 93 vectors produced by pass 4 Test12= 1.72D-14 1.00D-09 XBig12= 4.61D-08 1.52D-05. 5 vectors produced by pass 5 Test12= 1.72D-14 1.00D-09 XBig12= 3.41D-12 1.11D-07. 3 vectors produced by pass 6 Test12= 1.72D-14 1.00D-09 XBig12= 1.42D-15 2.13D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 665 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 224.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 240.061 8.642 249.047 -2.273 -14.146 182.908 379.271 12.944 444.124 -8.810 -50.156 371.547 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4457.200S 2017-04-28T15:50:43.000+02:00 -18.76484 -18.76464 -13.98616 -9.96103 -9.95288 -9.95059 -9.95003 -9.93867 -9.93656 -9.91960 -9.91507 -9.91475 -9.91439 -9.91361 -9.91357 -9.91323 -9.90987 -9.90367 -9.90280 -9.90237 -9.90206 -9.90203 -9.89851 -9.89733 -0.96215 -0.93296 -0.85188 -0.78659 -0.77288 -0.72831 -0.70553 -0.69990 -0.68209 -0.67587 -0.66964 -0.66045 -0.61074 -0.59390 -0.58908 -0.55911 -0.55285 -0.53977 -0.53703 -0.52437 -0.51238 -0.48900 -0.47419 -0.46617 -0.45809 -0.45169 -0.42426 -0.42306 -0.41268 -0.40671 -0.39683 -0.39259 -0.38933 -0.38419 -0.38248 -0.37959 -0.37319 -0.36849 -0.36679 -0.36118 -0.35516 -0.34956 -0.34388 -0.33074 -0.32299 -0.31877 -0.31475 -0.30890 -0.30637 -0.30022 -0.29651 -0.29595 -0.29208 -0.26493 -0.25524 -0.23615 -0.23408 -0.22187 -0.21626 -0.20908 -0.20397 -0.15826 -0.05101 -0.04713 -0.03638 -0.03073 0.03851 0.04424 0.05621 0.07141 0.07981 0.08530 0.09210 0.09466 0.09893 0.10207 0.10768 0.10855 0.11346 0.12042 0.12392 0.12616 0.13112 0.13318 0.13418 0.14095 0.14265 0.14576 0.14920 0.15317 0.15852 0.16026 0.16578 0.17077 0.17353 0.17735 0.18983 0.19575 0.19667 0.19948 0.20977 0.21446 0.21736 0.22175 0.22638 0.23012 0.23937 0.24158 0.24513 0.25170 0.26022 0.27090 0.27378 0.27588 0.28175 0.28719 0.28860 0.29513 0.30603 0.31165 0.31552 0.31605 0.31921 0.32768 0.33435 0.34130 0.34256 0.34613 0.35075 0.35292 0.35916 0.36292 0.36481 0.36890 0.37662 0.38034 0.38250 0.39163 0.39732 0.39897 0.40186 0.40652 0.41151 0.41330 0.41905 0.42328 0.42616 0.42892 0.43279 0.44443 0.45229 0.45595 0.46355 0.46521 0.47017 0.47512 0.48299 0.49174 0.50058 0.50547 0.51343 0.53039 0.53529 0.53857 0.55091 0.55764 0.57807 0.59063 0.60924 0.61575 0.62559 0.62863 0.63200 0.63947 0.65231 0.66135 0.67345 0.68872 0.70472 0.72020 0.73612 0.74105 0.75865 0.80545 0.82768 0.84133 0.85892 0.86162 0.86748 0.87650 0.89423 0.90047 0.90594 0.91482 0.91858 0.92910 0.93887 0.94453 0.96306 0.96957 0.98539 1.01282 1.01948 1.02593 1.04131 1.04445 1.05260 1.05899 1.07711 1.08260 1.09221 1.10353 1.10846 1.12000 1.12368 1.13337 1.16503 1.17322 1.18339 1.20177 1.22112 1.23731 1.24176 1.25534 1.26989 1.28821 1.30283 1.34570 1.35546 1.39070 1.40707 1.45021 1.50042 1.50404 1.52410 1.53366 1.70824 1.88152 22.29350 22.38143 22.43328 22.53516 22.54286 22.55057 22.55215 22.56047 22.56442 22.58111 22.62191 22.64069 22.65053 22.65399 22.66625 22.67039 22.67314 22.69098 22.70598 22.77449 22.78334 31.53969 41.52462 41.60264 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 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 -0.275303 -0.319512 -0.056081 -0.159140 -0.158087 -0.166540 -0.153594 -0.490691 -0.518241 0.048413 -0.646106 -0.278208 0.363657 0.486819 -0.386299 -0.455374 -0.427263 -0.359458 -0.229434 -0.225888 -0.218260 -0.228345 -0.248154 -0.242257 0.244434 0.247090 0.244195 0.248057 0.205652 0.238807 0.235829 0.224440 0.225980 0.229970 0.193700 0.230136 0.208735 0.241208 0.231016 0.277649 0.256152 0.224234 0.227897 0.223475 0.227940 0.226573 0.230176 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 -0.275303 -0.319512 -0.056081 0.085295 0.089003 0.077655 0.094463 -0.046233 -0.057973 0.274393 0.007700 -0.069473 0.363657 0.486819 -0.145091 -0.224358 -0.149614 -0.103306 -0.005199 0.002009 0.005214 -0.000405 -0.021581 -0.012081 0.00000 -1.06076706e+00 1.87359855e-01 -1.38947082e-01 2.40060998e+02 8.64198000e+00 2.49047421e+02 -2.27268130e+00 -1.41460034e+01 1.82908050e+02 -10.0083 -0.0008 -0.0006 -0.0006 2.8417 8.4563 15.3146 25.6663 28.8675 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.3304 25.4077 28.7800 32.6318 55.3523 61.2843 90.0735 135.3750 154.6249 203.4952 207.4157 216.4864 228.9954 238.3653 279.4836 286.3466 299.0156 309.7697 357.9961 399.1894 402.3082 404.3871 430.0080 458.5548 462.1617 474.7187 522.0593 547.3942 607.7535 611.4778 615.3432 617.6201 639.6214 691.1379 705.7104 706.6834 739.9061 741.1290 765.0898 773.1364 775.5642 814.5063 826.2139 851.8445 856.4541 858.1374 860.3440 869.1206 872.5700 916.4099 932.6652 939.1022 953.7012 960.6093 965.8625 978.9840 984.4555 989.8589 990.6843 995.7934 998.9282 999.9060 1018.1139 1020.6398 1025.4156 1028.7004 1050.4265 1064.4956 1079.8454 1083.4886 1110.2616 1119.2486 1123.4970 1169.0445 1170.5681 1172.6464 1179.6590 1184.6443 1186.9893 1189.2954 1202.8364 1210.9441 1213.1665 1233.6868 1239.9276 1251.4370 1267.3539 1286.9131 1294.6974 1312.0335 1314.6918 1319.4095 1329.8226 1335.8973 1347.3444 1353.1851 1360.2206 1382.7472 1386.0524 1433.2730 1434.6816 1442.3695 1456.2933 1460.1314 1480.1221 1481.7902 1482.4988 1492.6473 1591.5427 1594.3933 1609.9160 1614.6391 2862.9035 2928.8922 2972.8896 2981.3815 2997.1900 3010.9082 3032.1400 3038.4127 3041.6101 3056.3840 3069.0418 3108.6167 3118.8180 3125.9692 3126.6934 3131.6008 3137.4795 3140.3702 3148.9970 3149.8911 3158.1247 3164.0182 3178.6422 4.0492 3.7560 5.2026 3.8638 5.0827 4.4135 4.3132 4.9818 4.1331 1.3683 2.6798 3.2070 2.5535 4.0730 4.4224 3.2389 3.8757 4.7873 2.8979 3.0136 2.8200 2.8672 7.0509 4.1180 3.6782 3.2086 4.7106 4.0570 4.9721 4.2097 6.3214 6.2877 4.6337 4.2741 2.0217 1.6848 4.1550 1.9706 3.0496 2.2426 5.4471 2.9778 3.3816 2.4291 1.3144 2.2907 1.3234 2.2170 1.9998 2.6444 1.8448 1.6299 1.6174 2.5389 1.5197 1.3895 1.3834 5.8453 6.1727 3.3322 1.4878 1.3558 2.5863 3.2194 2.2769 2.1653 1.2619 1.7388 1.5881 1.5918 2.8678 1.1318 1.3749 2.0093 1.0791 1.0740 1.7997 1.1209 1.5694 1.4413 1.7704 1.9005 1.5413 1.5689 1.5405 1.2785 1.6866 1.3031 1.4917 1.4132 1.5622 1.3117 2.6890 1.2907 1.4436 1.4243 2.0553 8.0112 6.7838 1.1332 2.2187 2.1163 1.0841 1.0821 2.2619 2.3119 1.0797 1.0517 6.2363 6.1486 6.0521 6.1128 1.0576 1.0816 1.0841 1.0602 1.0601 1.0722 1.0864 1.0892 1.1017 1.1025 1.1003 1.0882 1.0851 1.0857 1.0882 1.0877 1.0909 1.0939 1.0958 1.0992 1.0992 1.1014 1.0950 0.0004 0.0014 0.0025 0.0024 0.0092 0.0098 0.0206 0.0538 0.0582 0.0334 0.0679 0.0886 0.0789 0.1363 0.2035 0.1565 0.2042 0.2707 0.2188 0.2829 0.2689 0.2763 0.7682 0.5102 0.4629 0.4260 0.7564 0.7162 1.0820 0.9274 1.4103 1.4131 1.1169 1.2029 0.5932 0.4957 1.3402 0.6377 1.0518 0.7898 1.9304 1.1639 1.3601 1.0385 0.5681 0.9939 0.5772 0.9867 0.8971 1.3084 0.9455 0.8469 0.8668 1.3804 0.8353 0.7846 0.7899 3.3744 3.5694 1.9468 0.8747 0.7987 1.5795 1.9759 1.4106 1.3500 0.8203 1.1609 1.0911 1.1010 2.0828 0.8353 1.0225 1.6179 0.8712 0.8702 1.4756 0.9268 1.3028 1.2011 1.5091 1.6420 1.3365 1.4069 1.3954 1.1797 1.5961 1.2716 1.4732 1.4333 1.5908 1.3453 2.8018 1.3571 1.5441 1.5366 2.2405 9.0247 7.6787 1.3716 2.6907 2.5941 1.3546 1.3592 2.9196 2.9908 1.3981 1.3805 9.3071 9.2091 9.2420 9.3894 5.1070 5.4666 5.6450 5.5523 5.6110 5.7270 5.8851 5.9245 6.0052 6.0682 6.1062 6.1956 6.2188 6.2510 6.2683 6.2850 6.3268 6.3559 6.4024 6.4257 6.4591 6.4962 6.5184 0.0513 0.0313 0.1788 0.0076 0.3099 0.6137 1.9370 0.6919 5.0245 0.3322 0.5627 3.2846 2.0586 0.4339 6.2806 3.2672 1.2649 3.3842 0.4202 3.2894 0.2231 0.7987 4.5497 10.1950 2.8533 6.3282 1.5221 9.8360 16.2619 0.8889 2.5497 0.6202 10.6107 38.3016 44.1912 46.0434 7.0844 53.3402 21.5267 37.6251 1.8014 66.8871 2.6691 2.5203 0.9411 4.4772 0.3719 0.4599 0.3586 11.8410 10.9217 2.5681 11.4897 43.7076 12.1889 0.0581 0.2742 5.7547 0.5490 48.2029 6.2701 3.1889 71.4637 75.1381 14.4763 7.2223 1.6229 22.4063 4.3080 13.7942 5.8002 0.9900 0.1805 16.7276 1.2037 0.8674 10.1491 1.1780 16.7530 3.6492 5.0502 1.8921 16.6649 5.6480 28.4700 0.0744 9.6217 18.3292 1.7623 9.3180 3.5835 4.6367 11.8691 3.0051 10.4781 5.5004 13.5354 0.6861 0.4375 11.4771 10.5463 10.9628 13.1882 7.4647 4.5083 28.7383 16.6597 2.4964 1.5172 0.2128 2.9937 7.6685 97.2201 24.5789 22.1584 34.6442 21.3278 62.8272 64.2727 27.1843 19.7937 29.9764 24.1068 10.8423 3.3783 0.0079 3.5968 11.8245 14.7352 33.8777 28.8155 19.7700 34.5872 23.4389 7.8036 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 -0.02 0.04 0.14 -0.01 -0.04 0.01 0.00 0.04 -0.08 -0.03 0.09 0.14 -0.02 -0.05 0.13 -0.02 0.13 0.00 0.00 -0.09 -0.01 -0.02 0.12 0.01 0.00 -0.13 -0.01 -0.01 -0.02 0.05 0.02 0.04 -0.22 0.00 -0.04 0.00 -0.01 -0.02 0.03 0.02 -0.03 -0.04 -0.01 -0.01 0.02 0.02 -0.06 -0.07 -0.03 0.00 0.05 0.04 0.01 -0.04 -0.02 0.01 0.04 0.04 -0.05 -0.10 -0.04 0.02 0.08 0.06 0.02 -0.08 -0.03 0.02 0.07 0.06 -0.01 -0.11 -0.04 0.14 0.22 -0.02 -0.12 0.21 -0.02 0.23 -0.03 0.01 -0.16 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