Gaussian 09 GINC-KIMIK2027 CBGUSER 000131839 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 376.2311999999997 0 1 AuxInfo=1/0/N:25,28,15,12,29,19,14,22,21,26,10,20,16,9,17,11,23,24,27,13,18,8,3,5,7,4,6,1,2/CRV:6.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1/rA:53OOOOO1OO1CCCC3CC3CCC3C3CC3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2s8;s1s8;s8;s8;s1s11;s9;s10;s3s11;s13;s2s4;s14;s17;s18s19;s16s20;s5s17;s7s20;s21;s23;s6s24s26;s26;s6;s9;s10;s12;s12;s12;s14;s14;s15;s15;s15;s18;s19;s22;s25;s25;s25;s3;s4;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13114.inp" -scrdir="/scratch/" chk=000131839.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 000131839 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 16 16 16 16 16 16 16 12 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 2 2 3 3 4 4 5 6 6 7 8 8 8 8 9 9 10 10 11 11 12 12 12 13 14 14 14 15 15 15 16 17 17 18 18 19 19 20 20 21 22 23 24 25 25 25 26 26 28 28 28 29 29 29 10 13 9 18 16 46 18 47 23 27 29 24 9 10 11 12 14 30 15 31 13 16 32 33 34 17 19 35 36 37 38 39 22 20 23 21 40 21 41 22 24 25 42 26 27 43 44 45 27 28 48 49 50 51 52 53 1.4549 1.3746 1.43 1.4351 1.3579 0.9726 1.4251 0.972 1.2259 1.3825 1.4137 1.226 1.5222 1.5546 1.4966 1.5297 1.5306 1.0996 1.5303 1.0941 1.3912 1.3845 1.0952 1.0959 1.0965 1.39 1.4976 1.0936 1.0959 1.0936 1.0953 1.0959 1.3964 1.3957 1.4757 1.5121 1.0947 1.3435 1.0859 1.409 1.473 1.5001 1.0879 1.4918 1.4842 1.0952 1.0945 1.0948 1.3411 1.503 1.0954 1.095 1.094 1.0955 1.0956 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 10 9 16 18 27 9 9 9 10 10 11 2 2 2 8 8 14 1 1 1 8 8 15 8 8 13 8 8 8 32 32 33 1 1 11 9 9 9 19 19 35 10 10 10 37 37 38 3 3 11 13 13 20 2 2 2 4 4 21 14 14 21 17 17 22 18 18 19 16 16 20 5 5 17 7 7 20 21 21 21 43 43 44 23 23 27 6 6 24 26 26 26 48 48 49 6 6 6 51 51 52 1 2 3 4 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 13 18 46 47 29 10 11 12 11 12 12 8 14 30 14 30 30 8 15 31 15 31 31 13 16 16 32 33 34 33 34 34 11 17 17 19 35 36 35 36 36 37 38 39 38 39 39 11 22 22 20 23 23 4 21 40 21 40 40 21 41 41 22 24 24 19 25 25 20 42 42 17 26 26 20 27 27 43 44 45 44 45 45 27 28 28 24 26 26 48 49 50 49 50 50 51 52 53 52 53 53 104.7757 112.8787 109.2066 108.8758 110.7224 110.2616 109.1743 109.5209 98.4528 114.8913 114.0468 108.1786 109.001 108.7164 111.2083 109.8335 109.8467 107.6819 107.2914 105.826 116.4179 112.5498 106.4703 109.6948 129.6474 120.6105 111.989 111.9345 111.485 107.3962 107.0575 106.6692 112.6944 125.3987 121.9019 111.019 113.4356 109.9403 107.0801 107.8378 107.2949 111.5644 111.569 110.0986 108.9026 108.1546 106.3591 122.0356 119.4272 118.5258 117.7331 121.6463 120.6195 111.628 112.896 106.0923 109.0469 107.3088 109.6778 121.7733 117.605 120.6216 120.6061 120.3246 119.0692 120.9265 116.9863 122.0796 120.6175 119.2069 120.1732 120.866 120.9587 118.1753 121.1173 120.7753 118.1074 112.0677 110.4898 110.2688 107.6702 107.6847 108.5328 120.7871 115.5914 123.6215 116.8789 121.1363 121.9847 110.3225 110.2229 113.096 108.4624 106.867 107.6993 111.811 111.3322 108.093 109.8611 107.783 107.7958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 13 13 13 10 10 18 18 18 9 9 9 46 46 47 47 47 29 29 27 27 27 10 10 10 11 11 11 12 12 12 9 9 9 11 11 11 12 12 12 9 9 10 10 12 12 9 9 9 10 10 10 11 11 11 2 2 2 8 8 8 30 30 30 1 1 1 8 8 8 31 31 31 8 8 16 16 8 8 13 13 1 1 11 11 9 9 35 35 36 36 3 3 11 11 13 13 23 23 13 13 20 20 2 2 4 4 40 40 14 14 41 41 17 17 24 24 17 17 22 22 18 18 18 19 19 19 5 5 17 17 7 7 20 20 23 23 28 28 23 23 23 27 27 27 1 1 1 1 1 2 2 2 2 2 2 3 3 4 4 4 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 23 23 23 23 24 24 24 24 26 26 26 26 26 26 26 26 26 26 10 10 10 13 13 9 9 9 18 18 18 16 16 18 18 18 27 27 29 29 29 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 19 19 22 22 22 22 20 20 20 20 23 23 23 23 21 21 21 21 21 21 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 28 28 28 28 28 28 8 15 31 11 17 8 14 30 4 21 40 11 22 2 21 40 24 26 51 52 53 2 14 30 2 14 30 2 14 30 1 15 31 1 15 31 1 15 31 13 16 13 16 13 16 32 33 34 32 33 34 32 33 34 19 35 36 19 35 36 19 35 36 37 38 39 37 38 39 37 38 39 1 17 1 17 3 22 3 22 20 23 20 23 21 41 21 41 21 41 20 42 20 42 22 24 22 24 5 26 5 26 19 25 19 25 19 25 18 25 18 25 16 42 16 42 7 27 7 27 43 44 45 43 44 45 27 28 27 28 6 26 6 26 6 24 6 24 48 49 50 48 49 50 -24.9622 101.0756 -145.5411 14.5426 -166.2628 172.9856 -65.9648 53.7566 -76.7572 46.5093 166.66 179.5784 0.8268 91.1147 -34.3114 -153.0438 90.003 -90.0192 61.2606 -62.0474 179.7387 48.8238 -70.8463 167.3444 -58.2894 -177.9595 60.2313 176.1892 56.5191 -65.2901 -89.3052 150.2493 26.9461 24.825 -95.6206 141.0762 146.3653 25.9198 -97.3835 98.7221 -78.7405 -16.2609 166.2764 -138.4199 44.1174 -73.1826 47.4948 166.8898 51.5365 172.2139 -68.3911 164.1485 -75.1741 44.2209 48.8857 -71.7445 168.1269 168.0654 47.4352 -72.6935 -70.1331 169.2367 49.1081 173.5245 -64.416 53.4336 -65.8215 56.2379 174.0876 60.5773 -177.3633 -59.5136 2.0811 -177.1456 179.8112 0.5845 -1.4686 177.2939 -178.6927 0.0698 -179.941 0.4536 -0.8162 179.5784 -16.6368 163.249 107.6814 -72.4328 -137.1307 42.7551 178.3375 -1.0976 -0.4581 -179.8932 0.416 -179.6841 -179.9744 -0.0745 -0.0298 179.9514 -179.6239 0.3573 -11.684 167.3361 113.0023 -67.9776 -129.7564 49.2637 -1.9636 179.067 178.154 -0.8154 0.2134 179.6431 -179.6877 -0.2581 179.8037 -0.2462 -0.2948 179.6552 -178.5261 61.3981 -58.5828 0.4817 -119.594 120.4251 179.6607 -0.342 -0.3204 179.6769 0.2165 -179.7612 -179.7337 0.2886 -179.9786 -0.0019 0.0243 -179.999 55.1724 -64.5845 174.7968 -124.8303 115.4127 -5.206 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 311 318 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 53 53 53 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= 24753 NPrTT= 126934 LenC2= 20659 LenP2D= 63070. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 1.34D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Using GEDIIS/GDIIS optimizer. local minimum Step number 45 out of a maximum of 311 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00048 0.00106 0.00281 0.00313 0.00364 0.00397 0.00433 0.00576 0.00690 0.00910 0.01042 0.01146 0.01275 0.01333 0.01474 0.01671 0.01689 0.01714 0.01807 0.01850 0.01871 0.02056 0.02127 0.02155 0.02241 0.02368 0.02437 0.03332 0.03540 0.03775 0.03924 0.04343 0.04602 0.04662 0.04964 0.05408 0.05471 0.05513 0.05655 0.05719 0.05834 0.06079 0.06396 0.06636 0.07098 0.07281 0.07404 0.07612 0.08597 0.08791 0.08937 0.09307 0.09644 0.10172 0.10495 0.10643 0.13223 0.14420 0.15657 0.15683 0.15804 0.15885 0.15954 0.15972 0.15982 0.15998 0.16002 0.16008 0.16016 0.16048 0.16069 0.16105 0.16165 0.16217 0.16284 0.16538 0.17150 0.18376 0.18654 0.19189 0.21256 0.21317 0.23104 0.23344 0.23714 0.23814 0.24523 0.24685 0.24805 0.24947 0.24960 0.25051 0.25294 0.25461 0.26897 0.27369 0.28492 0.28840 0.29383 0.29621 0.30407 0.31064 0.31501 0.32041 0.32072 0.32360 0.32642 0.33468 0.33718 0.33931 0.34080 0.34120 0.34133 0.34143 0.34150 0.34189 0.34213 0.34228 0.34241 0.34253 0.34279 0.34303 0.34337 0.34377 0.34419 0.34481 0.34555 0.34730 0.35043 0.35284 0.35399 0.35751 0.36597 0.38815 0.39122 0.40776 0.41147 0.42242 0.42723 0.44120 0.44509 0.45595 0.47393 0.47949 0.49010 0.51997 0.52807 0.54465 0.55043 0.57399 0.59290 0.88386 0.92505 RFO step: Lambda=-4.58858041D-08. 1 2 0.00078586 0.00000038 0.00000026 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 2.88110 2.62318 2.81234 2.75604 2.67724 1.87072 2.78087 1.88605 2.41336 2.62550 2.79987 2.41308 2.92425 2.97000 2.89842 2.93751 2.90136 2.09521 2.87912 2.09168 2.68387 2.64864 2.08683 2.08730 2.08571 2.68137 2.87644 2.09571 2.09218 2.08717 2.08305 2.08481 2.67195 2.70116 2.80918 2.89009 2.08649 2.57255 2.07499 2.66426 2.82757 2.85701 2.07299 2.81660 2.81646 2.08537 2.08948 2.09418 2.62457 2.84675 2.09042 2.07975 2.08932 2.08328 2.07909 2.08097 1.86617 1.95187 1.92121 1.88812 2.15681 1.96432 1.94174 1.91927 1.75111 1.98094 1.90004 1.85669 1.87946 1.90314 2.07404 1.86655 1.87943 1.83565 1.85926 1.83038 2.08265 1.89045 1.94556 1.91031 2.29488 2.07625 1.94872 1.92026 1.93240 1.89090 1.88518 1.88458 1.95517 2.18206 2.14587 1.88638 1.93550 1.93130 1.92664 1.91403 1.87029 1.93353 1.94875 1.90936 1.89723 1.88782 1.88554 2.07632 2.11188 2.09495 2.02746 2.15741 2.09831 1.93633 1.96510 1.83808 1.95396 1.83011 1.93204 2.14393 2.05301 2.08580 2.12427 2.11411 2.04476 2.10931 2.00765 2.16552 2.09689 2.12963 2.05665 2.12818 2.09234 2.06265 2.10668 2.13164 2.04483 1.94899 1.92071 1.94192 1.90039 1.88756 1.86160 2.11796 2.06036 2.10485 2.13911 2.01622 2.12684 1.93494 1.91579 1.93320 1.90913 1.85179 1.91803 1.94044 1.93964 1.80439 1.90542 1.93190 1.94089 0.39401 2.62067 -1.59804 -0.19944 2.95506 2.82269 -1.21925 0.81533 -1.45953 0.74583 2.85280 -2.99750 0.15341 0.55271 -1.65881 2.52861 0.23560 -2.95346 0.92161 -1.20468 2.99496 1.08360 -1.03788 3.11564 -0.86602 -2.98751 1.16601 -2.97249 1.18922 -0.94045 -2.48064 1.71913 -0.53093 -0.41528 -2.49869 1.53444 1.60850 -0.47492 -2.72498 2.39618 -0.81109 0.31431 -2.89295 -1.76928 1.30665 -1.08443 1.01576 3.09757 1.13341 -3.04959 -0.96778 3.06736 -1.11564 0.96617 0.96434 -1.14972 3.06038 3.07431 0.96025 -1.11283 -1.08568 3.08344 1.01036 3.06980 -1.09606 0.99019 -1.14205 0.97527 3.06152 1.08265 -3.08321 -0.99696 -0.08518 3.04382 3.11263 -0.04156 0.10279 -3.04803 -3.10958 0.02278 -3.12603 0.01112 0.02982 -3.11621 -0.35107 2.75829 1.76848 -1.40534 -2.45792 0.65144 3.13747 0.00144 0.00530 -3.13073 -0.00034 3.13050 -3.13766 -0.00682 0.03578 -3.10003 -3.11042 0.03695 -0.09017 3.01269 2.10568 -1.07464 -2.14236 0.96050 -0.09576 3.08820 3.07865 -0.02058 -0.01686 3.11940 3.13508 -0.01185 3.09257 -0.04032 -0.05930 3.09099 3.09724 0.98457 -1.07498 -0.08450 -2.19716 2.02648 3.12875 -0.00838 -0.01850 3.12755 0.01807 -3.07309 -3.13235 0.05967 -3.12520 -0.03071 0.01182 3.10631 2.06677 -0.04435 -2.16549 -1.07040 3.10166 0.98053 -0.00001 0.00003 0.00002 0.00001 0.00004 0.00000 0.00001 0.00000 0.00001 0.00005 -0.00002 -0.00003 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00006 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 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0.00003 -0.00005 -0.00002 0.00007 -0.00005 -0.00006 -0.00006 0.00013 -0.00005 -0.00002 0.00001 0.00006 -0.00012 0.00012 0.00008 0.00001 0.00007 -0.00003 -0.00002 -0.00011 0.00049 0.00047 0.00044 -0.00028 -0.00036 -0.00011 -0.00014 -0.00014 0.00050 0.00032 0.00042 0.00003 0.00005 -0.00115 -0.00100 -0.00123 -0.00063 -0.00043 0.00027 0.00024 0.00032 -0.00039 -0.00036 -0.00039 -0.00035 -0.00033 -0.00035 -0.00029 -0.00026 -0.00029 -0.00041 -0.00035 -0.00033 -0.00048 -0.00042 -0.00040 -0.00065 -0.00059 -0.00057 0.00046 0.00049 0.00033 0.00036 0.00051 0.00054 -0.00017 -0.00015 -0.00016 0.00010 0.00011 0.00010 -0.00009 -0.00007 -0.00008 -0.00001 0.00003 0.00002 -0.00001 0.00003 0.00002 0.00001 0.00005 0.00004 0.00017 0.00025 0.00018 0.00010 0.00018 0.00011 0.00011 0.00020 0.00013 -0.00005 0.00003 -0.00008 0.00000 -0.00018 -0.00020 -0.00015 -0.00017 0.00026 0.00039 0.00018 0.00031 -0.00001 0.00009 -0.00006 0.00004 -0.00002 0.00008 0.00014 0.00019 0.00016 0.00021 -0.00018 -0.00040 -0.00031 -0.00053 0.00065 0.00059 0.00079 0.00073 -0.00036 -0.00021 -0.00049 -0.00034 -0.00029 -0.00014 0.00019 0.00003 0.00010 -0.00007 0.00002 -0.00003 0.00023 0.00018 -0.00007 -0.00006 -0.00027 -0.00027 0.00104 0.00105 0.00108 0.00119 0.00120 0.00124 -0.00040 -0.00041 -0.00034 -0.00035 0.00068 0.00047 0.00068 0.00047 -0.00046 -0.00027 -0.00045 -0.00025 -0.00014 -0.00016 -0.00031 -0.00016 -0.00018 -0.00033 2.88107 2.62329 2.81240 2.75614 2.67740 1.87072 2.78089 1.88610 2.41337 2.62571 2.79980 2.41302 2.92412 2.97002 2.89851 2.93750 2.90136 2.09521 2.87915 2.09169 2.68392 2.64857 2.08683 2.08730 2.08570 2.68130 2.87640 2.09573 2.09217 2.08716 2.08305 2.08482 2.67200 2.70125 2.80918 2.89006 2.08649 2.57256 2.07500 2.66421 2.82763 2.85698 2.07299 2.81661 2.81639 2.08538 2.08950 2.09417 2.62456 2.84672 2.09043 2.07975 2.08933 2.08327 2.07913 2.08100 1.86613 1.95176 1.92115 1.88823 2.15655 1.96450 1.94164 1.91939 1.75104 1.98084 1.89997 1.85672 1.87944 1.90313 2.07401 1.86657 1.87946 1.83560 1.85923 1.83046 2.08267 1.89048 1.94551 1.91027 2.29502 2.07615 1.94875 1.92031 1.93230 1.89087 1.88521 1.88459 1.95512 2.18203 2.14596 1.88638 1.93547 1.93130 1.92662 1.91407 1.87032 1.93357 1.94876 1.90933 1.89727 1.88781 1.88549 2.07638 2.11176 2.09501 2.02746 2.15742 2.09830 1.93632 1.96506 1.83795 1.95385 1.83024 1.93221 2.14397 2.05296 2.08582 2.12420 2.11415 2.04478 2.10931 2.00770 2.16548 2.09693 2.12953 2.05671 2.12819 2.09238 2.06260 2.10672 2.13173 2.04470 1.94900 1.92076 1.94192 1.90035 1.88759 1.86155 2.11794 2.06043 2.10481 2.13905 2.01617 2.12697 1.93489 1.91577 1.93321 1.90919 1.85167 1.91815 1.94052 1.93965 1.80446 1.90539 1.93187 1.94078 0.39450 2.62114 -1.59760 -0.19972 2.95470 2.82259 -1.21939 0.81519 -1.45903 0.74615 2.85322 -2.99747 0.15346 0.55156 -1.65981 2.52738 0.23497 -2.95389 0.92188 -1.20444 2.99528 1.08321 -1.03824 3.11525 -0.86638 -2.98783 1.16566 -2.97278 1.18895 -0.94073 -2.48105 1.71879 -0.53126 -0.41576 -2.49911 1.53403 1.60785 -0.47550 -2.72555 2.39663 -0.81060 0.31464 -2.89260 -1.76877 1.30719 -1.08460 1.01561 3.09741 1.13350 -3.04948 -0.96768 3.06727 -1.11571 0.96609 0.96432 -1.14969 3.06040 3.07430 0.96028 -1.11281 -1.08567 3.08350 1.01040 3.06997 -1.09581 0.99037 -1.14195 0.97545 3.06163 1.08277 -3.08301 -0.99683 -0.08522 3.04385 3.11255 -0.04156 0.10261 -3.04823 -3.10973 0.02262 -3.12577 0.01152 0.02999 -3.11590 -0.35108 2.75838 1.76842 -1.40531 -2.45794 0.65152 3.13761 0.00164 0.00546 -3.13052 -0.00052 3.13010 -3.13797 -0.00734 0.03643 -3.09944 -3.10963 0.03768 -0.09054 3.01248 2.10519 -1.07498 -2.14265 0.96036 -0.09557 3.08823 3.07875 -0.02064 -0.01684 3.11937 3.13531 -0.01167 3.09251 -0.04039 -0.05957 3.09072 3.09827 0.98562 -1.07389 -0.08331 -2.19596 2.02771 3.12835 -0.00880 -0.01884 3.12720 0.01875 -3.07262 -3.13167 0.06014 -3.12567 -0.03098 0.01137 3.10606 2.06663 -0.04452 -2.16580 -1.07056 3.10148 0.98020 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000009 0.004711 0.000786 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.418657e-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 R52 R53 R54 R55 R56 1 1 2 2 3 3 4 4 5 6 6 7 8 8 8 8 9 9 10 10 11 11 12 12 12 13 14 14 14 15 15 15 16 17 17 18 18 19 19 20 20 21 22 23 24 25 25 25 26 26 28 28 28 29 29 29 10 13 9 18 16 46 18 47 23 27 29 24 9 10 11 12 14 30 15 31 13 16 32 33 34 17 19 35 36 37 38 39 22 20 23 21 40 21 41 22 24 25 42 26 27 43 44 45 27 28 48 49 50 51 52 53 1.5246 1.3881 1.4882 1.4584 1.4167 0.9899 1.4716 0.9981 1.2771 1.3894 1.4816 1.2769 1.5474 1.5717 1.5338 1.5545 1.5353 1.1087 1.5236 1.1069 1.4202 1.4016 1.1043 1.1046 1.1037 1.4189 1.5221 1.109 1.1071 1.1045 1.1023 1.1032 1.4139 1.4294 1.4866 1.5294 1.1041 1.3613 1.098 1.4099 1.4963 1.5119 1.097 1.4905 1.4904 1.1035 1.1057 1.1082 1.3889 1.5064 1.1062 1.1006 1.1056 1.1024 1.1002 1.1012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 10 9 16 18 27 9 9 9 10 10 11 2 2 2 8 8 14 1 1 1 8 8 15 8 8 13 8 8 8 32 32 33 1 1 11 9 9 9 19 19 35 10 10 10 37 37 38 3 3 11 13 13 20 2 2 2 4 4 21 14 14 21 17 17 22 18 18 19 16 16 20 5 5 17 7 7 20 21 21 21 43 43 44 23 23 27 6 6 24 26 26 26 48 48 49 6 6 6 51 51 52 1 2 3 4 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 13 18 46 47 29 10 11 12 11 12 12 8 14 30 14 30 30 8 15 31 15 31 31 13 16 16 32 33 34 33 34 34 11 17 17 19 35 36 35 36 36 37 38 39 38 39 39 11 22 22 20 23 23 4 21 40 21 40 40 21 41 41 22 24 24 19 25 25 20 42 42 17 26 26 20 27 27 43 44 45 44 45 45 27 28 28 24 26 26 48 49 50 49 50 50 51 52 53 52 53 53 106.9239 111.8338 110.0771 108.1811 123.5759 112.5473 111.2535 109.9658 100.3312 113.4998 108.8644 106.3803 107.6851 109.0421 118.8339 106.9454 107.6836 105.175 106.5278 104.8728 119.3271 108.3147 111.4722 109.4527 131.4869 118.9606 111.6534 110.0225 110.7183 108.3405 108.0126 107.9785 112.0232 125.023 122.9494 108.0818 110.8959 110.6555 110.3884 109.6661 107.1599 110.7831 111.6552 109.3985 108.7033 108.164 108.0332 118.9644 121.0016 120.0319 116.1649 123.6105 120.2241 110.9433 112.5921 105.3141 111.9537 104.8577 110.6979 122.8382 117.6285 119.5078 121.7117 121.1295 117.1561 120.8543 115.0299 124.0754 120.143 122.0188 117.8374 121.9356 119.8824 118.1811 120.704 122.1339 117.1602 111.6692 110.0487 111.2638 108.8844 108.1493 106.6616 121.3502 118.0501 120.5992 122.5621 115.5212 121.8589 110.8639 109.7665 110.7641 109.3852 106.1 109.8949 111.179 111.1333 103.384 109.1724 110.6895 111.2046 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 13 13 13 10 10 18 18 18 9 9 9 46 46 47 47 47 29 29 27 27 27 10 10 10 11 11 11 12 12 12 9 9 9 11 11 11 12 12 12 9 9 10 10 12 12 9 9 9 10 10 10 11 11 11 2 2 2 8 8 8 30 30 30 1 1 1 8 8 8 31 31 31 8 8 16 16 8 8 13 13 1 1 11 11 9 9 35 35 36 36 3 3 11 11 13 13 23 23 13 13 20 20 2 2 4 4 40 40 14 14 41 41 17 17 24 24 17 17 22 22 18 18 18 19 19 19 5 5 17 17 7 7 20 20 23 23 28 28 23 23 23 27 27 1 1 1 1 1 2 2 2 2 2 2 3 3 4 4 4 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 23 23 23 23 24 24 24 24 26 26 26 26 26 26 26 26 26 10 10 10 13 13 9 9 9 18 18 18 16 16 18 18 18 27 27 29 29 29 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 19 19 22 22 22 22 20 20 20 20 23 23 23 23 21 21 21 21 21 21 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 28 28 28 28 28 8 15 31 11 17 8 14 30 4 21 40 11 22 2 21 40 24 26 51 52 53 2 14 30 2 14 30 2 14 30 1 15 31 1 15 31 1 15 31 13 16 13 16 13 16 32 33 34 32 33 34 32 33 34 19 35 36 19 35 36 19 35 36 37 38 39 37 38 39 37 38 39 1 17 1 17 3 22 3 22 20 23 20 23 21 41 21 41 21 41 20 42 20 42 22 24 22 24 5 26 5 26 19 25 19 25 19 25 18 25 18 25 16 42 16 42 7 27 7 27 43 44 45 43 44 45 27 28 27 28 6 26 6 26 6 24 6 24 48 49 50 48 49 22.5748 150.1532 -91.5612 -11.4269 169.3125 161.7284 -69.8579 46.7151 -83.6249 42.733 163.4536 -171.7441 8.7899 31.6681 -95.0427 144.8786 13.4987 -169.2208 52.8042 -69.0231 171.5984 62.086 -59.466 178.5132 -49.6195 -171.1715 66.8077 -170.3109 68.1371 -53.8836 -142.1301 98.499 -30.4198 -23.7937 -143.1645 87.9167 92.16 -27.2109 -156.1296 137.2907 -46.4718 18.0085 -165.754 -101.3722 74.8653 -62.1332 58.1987 177.4778 64.9394 -174.7287 -55.4496 175.7465 -63.9215 55.3575 55.2524 -65.8744 175.3468 176.1449 55.0182 -63.7607 -62.205 176.6683 57.8894 175.8868 -62.7998 56.7337 -65.4346 55.8788 175.4123 62.0315 -176.655 -57.1216 -4.8803 174.3981 178.3404 -2.3812 5.8894 -174.6394 -178.1659 1.3054 -179.1085 0.6373 1.7084 -178.5458 -20.1149 158.0382 101.3265 -80.5203 -140.8284 37.3247 179.7639 0.0826 0.3036 -179.3777 -0.0197 179.3644 -179.7746 -0.3905 2.0499 -177.6189 -178.2142 2.117 -5.1666 172.6145 120.6466 -61.5723 -122.7482 55.0328 -5.4867 176.9408 176.3934 -1.1791 -0.9658 178.7286 179.6267 -0.6788 177.1914 -2.3104 -3.3975 177.1008 177.4585 56.4119 -61.5916 -4.8413 -125.8879 116.1085 179.2642 -0.4804 -1.06 179.1954 1.0354 -176.0751 -179.4706 3.419 -179.061 -1.7595 0.6771 177.9786 118.4171 -2.5413 -124.0732 -61.3295 177.712 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376.2311999999997 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0.39405 -0.34915 -0.10426 0.00048 0.05048 0.02042 -0.20451 -0.18157 -0.12854 -0.19064 -0.16455 -0.13846 -0.06235 -0.15102 0.33674 0.28882 0.35448 -0.11244 0.12648 0.15829 0.31717 -0.07783 0.16927 -0.30625 0.08175 0.30945 -0.20183 0.35564 0.12074 -0.03236 0.41959 0.00226 -0.31891 0.13791 0.20866 -0.18328 -0.23327 -0.36609 0.25383 -0.38669 -0.23545 0.10929 0.12525 -0.12456 -0.50963 0.00182 -0.13095 -0.16262 0.36360 -0.30622 -0.25994 0.14074 0.15736 0.07291 0.39136 0.46656 -0.05120 0.04044 -0.27359 -0.38606 -0.19214 -0.52600 0.07162 -0.10238 -0.22214 -0.11877 -0.45007 0.16176 0.18526 0.04505 0.03424 0.05297 0.06086 -0.18440 0.00216 0.18171 0.39844 -0.05237 0.07507 -0.06575 0.23463 -0.06228 -0.09976 0.10768 -0.08637 0.10063 0.08600 0.12918 -0.20519 0.07732 0.22952 0.12614 0.20568 0.26092 0.05174 -0.51029 1.02550 0.61548 -0.57690 0.12315 -0.78209 0.08540 -0.03517 0.38418 -0.13523 0.22208 0.32289 0.15290 -0.09173 -0.32866 -0.03090 -0.04836 -0.12660 -0.03546 0.03947 -0.58697 -0.31083 0.71045 0.28786 -0.24041 0.27266 -1.07638 -0.72027 -0.91224 -0.55631 -0.45585 0.32152 -0.21716 -0.76616 -0.27345 0.10610 0.06551 0.33611 -0.65031 -0.22428 -0.01851 0.01298 -0.07132 0.11127 -0.47323 -0.19018 -0.32984 0.22354 0.01775 -0.22398 0.10761 -0.05153 -0.02093 0.09411 0.04189 -0.09158 0.04300 0.04073 0.31136 0.00661 0.10593 -0.00793 0.00823 -0.04395 0.00920 -0.00815 -0.06285 -0.11541 0.00322 0.00259 0.01720 0.00424 0.00380 -0.00634 -0.00237 0.00092 0.00066 -0.00178 -0.00291 0.00062 0.00429 0.00524 0.03233 -0.02257 -0.00234 0.00230 0.00626 0.01177 0.03979 0.00088 -0.01302 0.00481 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 -6.2642 0.5877 1.9181 6.5776 -153.4122 -158.5174 -170.3020 -10.9079 -7.8720 1.1691 7.3317 2.2265 -9.5581 -10.9079 -7.8720 1.1691 -128.4078 0.3221 70.0319 23.7676 -84.6179 -52.5583 -23.3927 18.7682 -11.9775 4.2181 -10793.9132 -2687.4995 -2028.9082 -201.9581 -233.8234 16.4115 49.0325 -34.6185 61.5282 -2026.6051 -2293.1691 -764.9943 -67.6143 58.8366 21.4116 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376.2311999999997 AuxInfo=1/0/N:25,28,15,12,29,19,14,22,21,26,10,20,16,9,17,11,23,24,27,13,18,8,3,5,7,4,6,1,2/CRV:6.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1/rA:53OOOOO1OO1CCCC3CC3CCC3C3CC3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2s8;s1s8;s8;s8;s1s11;s9;s10;s3s11;s13;s2s4;s14;s17;s18s19;s16s20;s5s17;s7s20;s21;s23;s6s24s26;s26;s6;s9;s10;s12;s12;s12;s14;s14;s15;s15;s15;s18;s19;s22;s25;s25;s25;s3;s4;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3218635 0.0931941 0.0800889 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= 317 318 318 319 320 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 24753 NPrTT= 126934 LenC2= 20163 LenP2D= 61394. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 1.51D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 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= 317 317 319 319 319 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1376.95020870574 -1377.05808305977 -0.107874354024 -1375.29137281058 1.766710249191 -1377.30604284903 -2.014670038456 -1377.11140978765 0.194633061379 -1377.40913407418 -0.297724286528 -1377.49323536414 -0.084101289961 -1377.49487148587 -0.001636121722 -1377.49637190189 -0.001500416021 -1377.49653502226 -0.000163120374 -1377.49680746379 -0.000272441530 -1377.49695475716 -0.000147293364 -1377.49696467520 -0.000009918048 -1377.49696391193 0.000000763269 -1377.49735638676 -0.000392474823 -1377.49738037530 -0.000023988541 -1377.49737957373 0.000000801565 -1377.49738048568 -0.000000911949 -1377.49738051276 -0.000000027074 -1377.49738051416 -0.000000001408 -1377.49738051447 -0.000000000306 -1377.49738051460 -0.000000000126 -1377.49738051457 0.000000000025 -1377.49738051 23 1.373215188495e+03 -9.101887270514e+03 3.410412481017e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 365444 IEndB= 365444 NGot= 939524096 MDV= 939289875 LenX= 939289875 LenY= 939175190 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.46453209e+00 2.31205260e-01 7.54623709e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 8 8 8 8 8 8 8 6 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 0.015111250 -0.005772453 -0.003621435 0.015277263 -0.012703500 -0.016247696 -0.030528591 0.010483813 0.010537475 0.019390126 -0.018121094 0.010685912 -0.016273335 -0.006539375 -0.064487526 0.010037197 0.024973414 -0.004254841 0.027087050 0.001296055 0.061401197 0.004934343 0.007759465 -0.001647076 -0.019295583 0.008871440 -0.001824288 -0.027971723 0.018098143 -0.020764306 -0.009213098 0.008331655 0.009123874 -0.001495549 0.008535990 0.000531862 0.002386144 -0.004999619 -0.003156169 -0.010979782 -0.001876149 0.009124471 0.004035686 0.001976847 0.001667494 0.017671964 -0.009314350 -0.013277451 0.012527385 -0.008156339 -0.016989656 -0.013028255 -0.001113313 -0.011768117 0.001157304 0.007012176 0.000426879 -0.007128575 0.004976228 0.017344994 -0.007717143 -0.008134510 -0.003123750 0.015663857 -0.004490778 -0.001245650 0.012268584 0.006768565 0.050489998 -0.013243402 -0.001651437 -0.038122109 0.000163337 -0.000422745 0.000304835 -0.004200440 -0.002726067 -0.031651106 -0.002439626 0.007816650 0.014245980 0.005290442 0.000341841 0.002885657 0.012930443 -0.028943078 0.012617211 -0.001414848 0.003505285 0.008695339 -0.003942847 -0.006696024 -0.000098334 -0.004435953 0.001081856 -0.003925636 0.000456940 -0.002956011 0.004663540 0.003480120 0.002462341 -0.000548755 0.004580660 0.007011135 -0.007549489 -0.001862883 0.006583689 0.002609174 -0.005450864 0.003879817 0.000799704 0.003783383 0.003906361 0.004637722 -0.000029860 -0.002962805 -0.004979382 0.007565609 -0.001879091 -0.001240987 -0.008037524 -0.000465879 -0.000500046 0.007307197 -0.001258880 0.004489296 -0.005027207 0.002363023 -0.000727610 0.001688997 -0.007245374 0.004701273 0.002048926 -0.007643071 -0.003747187 0.004503816 0.000988868 0.015307919 -0.009094465 0.006010887 0.013602329 -0.004352952 0.001969137 -0.005825960 -0.004479598 -0.003320700 -0.005817590 0.004223259 -0.000027273 0.005662227 -0.004429922 -0.005568577 -0.006294011 -0.005131000 -0.002771156 0.005868010 0.005633748 0.000754966 0.001011797 0.064487526 0.012847627 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1377.54241146501 -1377.54243166025 -0.000020195240 -1377.54243142420 0.000000236050 -1377.54243181602 -0.000000391816 -1377.54243183269 -0.000000016677 -1377.54243189402 -0.000000061322 -1377.54243189721 -0.000000003196 -1377.54243189730 -0.000000000085 -1377.54243189733 -0.000000000036 -1377.54243189732 0.000000000015 -1377.54243190 10 1.371045753692e+03 -8.963084110210e+03 3.342257061428e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 365444 IEndB= 365444 NGot= 939524096 MDV= 939289875 LenX= 939289875 LenY= 939175190 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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1.692403 1.698503 1.717967 1.529170 1.767740 1.982741 2.034148 2.063463 1.924677 1.835148 1.903964 1.910367 1.781588 2.359566 2.058474 1.864507 1.893422 2.432775 1.988715 1.860247 1.687473 1.481430 1.876718 1.714086 2.086545 1.948923 2.140938 2.069074 1.494867 1.760347 1.762895 1.401740 1.238577 1.390593 1.406378 1.094057 1.206655 1.201481 1.484813 1.195587 1.685791 1.634037 1.895326 1.576413 1.481136 1.511930 1.615195 1.682790 1.637176 1.491014 1.778135 1.635330 1.256971 1.169354 1.683593 1.693830 1.480031 1.755477 1.717578 1.649753 1.381000 1.114059 1.598917 1.522987 1.634641 1.267740 1.605045 1.279524 1.587774 1.713199 1.503124 1.470276 1.839058 1.392107 1.506999 1.340306 1.505103 1.604494 1.973748 2.048689 1.698560 1.799008 1.690947 1.301583 1.606886 1.755778 1.779363 1.798021 2.046361 1.741618 1.653934 1.779221 2.066990 1.664329 1.789240 2.044146 2.164146 1.817930 1.986388 2.222171 2.052030 1.891999 2.133937 2.140568 1.747646 1.832576 2.016266 2.331572 1.774438 1.954916 1.932807 1.922730 2.173533 1.735321 2.279713 1.856580 2.126723 2.063817 2.388069 2.134011 2.760798 2.564884 2.256812 1.985181 2.083592 2.280253 2.245284 2.202985 2.121411 1.968716 1.828017 1.977179 2.516750 2.564047 3.151647 2.524766 1.940187 2.696210 2.437511 2.245188 2.503584 2.426351 2.198959 2.041964 2.203388 2.625400 2.396951 2.286873 2.465022 2.568042 2.687793 2.663437 2.647936 2.545564 2.679344 2.742819 2.717641 2.575110 2.724896 2.793761 2.844114 2.747922 2.839178 2.763670 2.970657 2.870893 2.844756 2.762137 2.709634 2.873988 3.017791 2.846333 2.824979 2.887178 2.815791 2.715611 2.943779 2.960374 2.782578 2.698349 2.599296 2.677077 2.819399 2.675416 2.676587 2.692176 2.688015 2.699988 2.710199 2.852935 2.771978 2.937320 2.856579 2.924791 2.898342 2.905143 2.926042 2.801824 2.986625 3.072391 2.917681 2.872398 2.839784 3.026720 2.961567 3.020874 3.152416 3.027091 3.068477 2.979556 2.998154 3.303296 3.163078 3.451206 5.145366 5.241028 5.003678 5.060464 5.358510 5.207468 5.394776 57.412784 57.409837 57.408641 57.393583 57.406777 57.405383 57.396040 57.410759 57.415131 57.406045 57.406862 57.391707 57.391311 57.397746 57.391454 57.390157 57.404741 57.389582 57.403209 57.396780 57.396581 57.386849 105.845095 105.845893 105.845007 105.843201 105.845418 105.840690 105.839340 1.371045753692D+03 PT50779.700S 2017-07-16T03:25:30.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13238 0.85919 0.95446 0.91517 1.06245 1.22613 1.13955 0.20891 0.37028 0.29093 1.13231 0.85936 0.93948 0.91535 1.22331 0.96283 1.26358 0.40632 0.12658 0.40115 1.13221 0.85951 0.94414 0.88335 1.19907 1.29318 0.99990 0.40682 0.49905 0.19576 1.13232 0.85946 0.94843 0.88741 1.21755 1.26540 0.97839 0.43997 0.47348 0.19496 1.13247 0.85917 0.97614 0.84779 1.29337 0.99048 1.10826 0.36999 0.34472 0.21292 1.13222 0.85950 0.93772 0.89547 1.07239 1.04176 1.35704 0.28483 0.21213 0.43330 1.13246 0.85919 0.97429 0.84826 1.28491 0.99972 1.10946 0.37483 0.34983 0.22415 1.17424 0.81368 0.72081 0.57294 0.87812 0.88707 0.86678 -0.08587 -0.00496 -0.03795 1.17437 0.81386 0.74159 0.55538 0.87252 0.79128 0.91669 0.02535 0.00906 0.18173 1.17441 0.81384 0.74447 0.58158 0.79337 0.86139 0.90990 0.11566 0.07034 0.09686 1.17418 0.81365 0.74328 0.40501 0.90242 0.84432 0.92100 -0.09153 0.24081 0.02959 1.17417 0.81425 0.72129 0.74008 0.92331 0.88373 0.93121 0.22787 0.18019 0.21852 1.17435 0.81350 0.77368 0.32126 0.93794 0.82051 0.81874 -0.13558 0.17110 0.12012 1.17418 0.81411 0.72532 0.62384 0.88471 0.90443 0.92640 0.08130 0.14472 0.19600 1.17419 0.81425 0.72622 0.68730 0.92856 0.87776 0.92824 0.21249 0.14055 0.22691 1.17432 0.81367 0.76935 0.31588 0.90658 0.81543 0.86289 0.03310 0.16752 -0.06187 1.17416 0.81363 0.74206 0.47793 0.90789 0.84986 0.92321 -0.00160 0.22131 -0.17710 1.17446 0.81391 0.76110 0.54571 0.89259 0.82624 0.80480 0.10168 0.15575 0.11091 1.17439 0.81403 0.74837 0.52479 0.93106 0.91281 0.76370 0.19767 0.08857 0.24994 1.17428 0.81365 0.75175 0.46514 0.90601 0.80203 0.92960 -0.16239 0.17278 -0.31252 1.17438 0.81404 0.75542 0.33372 0.88689 0.92603 0.78077 -0.17746 -0.05553 0.23573 1.17423 0.81393 0.73846 0.60433 0.90199 0.81838 0.94483 0.17506 0.25425 0.29265 1.17446 0.81358 0.78408 0.35035 0.91076 0.74279 0.88000 0.16627 0.17918 0.12291 1.17446 0.81359 0.78682 0.34554 0.91935 0.73613 0.88068 0.17737 0.19281 0.14150 1.17416 0.81429 0.72493 0.71871 0.91625 0.90079 0.93297 0.20583 0.17890 0.22617 1.17439 0.81365 0.75752 0.42605 0.89727 0.76251 0.93145 -0.09862 0.17223 -0.09919 1.17437 0.81365 0.76348 0.38221 0.77543 0.82850 0.95931 0.03468 0.18542 0.08786 1.17413 0.81430 0.72292 0.72371 0.92771 0.92921 0.90070 0.20820 0.22924 0.18273 1.17427 0.81431 0.74654 0.67411 0.98688 0.72093 0.96466 0.22837 0.06094 0.17975 0.52203 0.22258 0.52372 0.23168 0.51735 0.25771 0.51198 0.23756 0.51329 0.25274 0.51604 0.24168 0.51603 0.24884 0.51434 0.26994 0.51402 0.25834 0.51059 0.23813 0.52017 0.22923 0.52086 0.23704 0.51263 0.21807 0.51362 0.25482 0.51172 0.25460 0.51211 0.25823 0.48950 0.14138 0.49662 0.15709 0.50800 0.23558 0.50914 0.24542 0.51132 0.23887 0.51970 0.26173 0.51698 0.24675 0.51732 0.24665 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O O O O O O O C 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 -0.159440 -0.230268 -0.412992 -0.397361 -0.135311 -0.226356 -0.157101 0.215138 -0.081817 -0.161813 0.017256 -0.814604 0.184383 -0.475002 -0.716468 0.203134 0.068656 -0.187151 -0.405336 0.459666 0.326012 -0.718095 -0.124368 -0.168250 -0.793001 0.262735 -0.004903 -0.812848 -0.550762 0.255390 0.244607 0.224934 0.250463 0.233972 0.242277 0.235137 0.215722 0.227641 0.251283 0.250597 0.242106 0.269301 0.231564 0.233684 0.229659 0.369113 0.346288 0.256415 0.245438 0.249809 0.218571 0.236269 0.236027 0.00000 -18.75080 -18.74417 -10.00565 -9.99763 -9.99583 -9.98490 -9.98197 -9.98173 -9.96584 -9.96397 -9.94774 -9.94698 -9.93996 -9.93472 -9.93025 -9.92691 -9.92664 -9.91575 -9.91466 -9.90957 -9.90424 -9.89823 -9.89142 -9.88118 -1.00030 -0.98535 -0.98236 -0.96802 -0.95403 -0.93548 -0.90182 -0.80652 -0.77480 -0.75490 -0.74372 -0.71346 -0.70868 -0.69456 -0.66846 -0.65957 -0.64012 -0.63387 -0.62036 -0.59864 -0.59055 -0.58315 -0.57075 -0.55358 -0.53605 -0.52131 -0.50333 -0.48299 -0.47625 -0.47259 -0.46851 -0.46262 -0.44553 -0.43865 -0.42917 -0.42055 -0.41949 -0.41614 -0.41096 -0.40032 -0.39906 -0.38566 -0.38168 -0.38017 -0.37775 -0.37048 -0.36647 -0.36159 -0.36014 -0.35783 -0.35674 -0.35410 -0.35012 -0.34770 -0.34448 -0.34262 -0.33948 -0.33271 -0.32718 -0.31928 -0.31643 -0.31306 -0.31207 -0.30338 -0.30110 -0.29253 -0.28905 -0.27875 -0.27318 -0.22996 -0.22494 -0.22286 -0.21888 -0.21229 -0.20703 -0.20229 -0.19546 -0.13695 -0.06440 -0.04565 -0.03010 0.00132 0.00237 0.03192 0.03597 0.04274 0.05175 0.06090 0.07700 0.09169 0.09412 0.09691 0.09714 0.10332 0.10674 0.11457 0.11528 0.11955 0.12578 0.12974 0.13092 0.13572 0.13874 0.14480 0.14786 0.15157 0.15973 0.16135 0.16283 0.16722 0.17069 0.17551 0.17713 0.18050 0.18130 0.18606 0.18844 0.19167 0.19432 0.19718 0.20042 0.20659 0.20716 0.21510 0.22053 0.22219 0.22374 0.22969 0.23320 0.23805 0.24372 0.24680 0.24883 0.25673 0.26068 0.26541 0.26885 0.27355 0.27664 0.28076 0.28887 0.29151 0.29591 0.30314 0.31121 0.31367 0.31507 0.31787 0.31958 0.32417 0.32896 0.33783 0.34389 0.34624 0.34889 0.35701 0.35995 0.36964 0.37370 0.37653 0.38263 0.38972 0.39246 0.39811 0.40378 0.40863 0.41162 0.41546 0.41913 0.43260 0.43434 0.44054 0.44920 0.45603 0.46091 0.46538 0.46941 0.48437 0.49115 0.49477 0.49717 0.50148 0.51416 0.52162 0.52644 0.53489 0.54307 0.55361 0.55472 0.56297 0.57278 0.57914 0.59600 0.59748 0.60848 0.61311 0.62848 0.63064 0.65103 0.66587 0.66806 0.67834 0.68419 0.72312 0.72873 0.73751 0.75455 0.76915 0.78013 0.78529 0.80436 0.81233 0.81643 0.82512 0.83760 0.84361 0.85543 0.86902 0.87227 0.88488 0.89444 0.90698 0.91305 0.92041 0.92521 0.93759 0.94340 0.94923 0.97516 0.98128 0.98750 0.99483 0.99966 1.01206 1.02323 1.03429 1.03936 1.04631 1.05208 1.06067 1.06422 1.07369 1.08314 1.08580 1.09240 1.09664 1.10079 1.11464 1.12567 1.13747 1.14563 1.14965 1.15125 1.15776 1.17886 1.18509 1.20336 1.20614 1.21032 1.22305 1.24647 1.26410 1.27689 1.28586 1.29754 1.31494 1.34696 1.34914 1.36009 1.39643 1.43003 1.44592 1.50639 1.66518 1.70514 1.71734 1.75464 1.79319 1.80395 1.84187 22.28086 22.39596 22.47378 22.51930 22.52979 22.55456 22.56720 22.57473 22.58297 22.61473 22.62675 22.63328 22.64411 22.64564 22.65190 22.66728 22.71694 22.73297 22.74130 22.76165 22.77084 22.81006 41.50224 41.52948 41.53244 41.53968 41.56416 41.57567 41.58151 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13245 0.85915 0.95843 0.91857 1.01025 1.24431 1.14050 0.21732 0.41209 0.31216 1.13241 0.85930 0.94430 0.92640 1.21165 0.95438 1.24318 0.41250 0.16820 0.41467 1.13228 0.85948 0.94081 0.91587 1.15217 1.29362 1.01370 0.41267 0.52054 0.24300 1.13235 0.85945 0.94445 0.90758 1.24824 1.14770 1.04354 0.48507 0.39202 0.29750 1.13257 0.85910 0.97940 0.86889 1.32565 0.97394 1.05249 0.41571 0.32794 0.24251 1.13230 0.85940 0.94286 0.89655 1.06828 1.19579 1.16949 0.27336 0.38512 0.33398 1.13254 0.85914 0.97402 0.87659 1.31405 0.98851 1.06044 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0.21428 0.51050 0.26675 0.50435 0.24229 0.50724 0.27218 0.47804 0.14546 0.47170 0.15163 0.50439 0.25794 0.50438 0.22702 0.50476 0.25900 0.51155 0.25464 0.51044 0.23967 0.51388 0.25956 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O O O O O O O C 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 -0.205246 -0.266992 -0.484135 -0.457896 -0.178194 -0.257146 -0.221994 0.168127 -0.071067 -0.109165 0.117187 -0.787791 0.109108 -0.474899 -0.733285 0.187742 0.122102 -0.210754 -0.362004 0.446420 0.405134 -0.656347 -0.144549 -0.159845 -0.796532 0.227055 0.074933 -0.796691 -0.494217 0.243437 0.266530 0.226105 0.235141 0.242801 0.233121 0.213544 0.218258 0.239164 0.249831 0.231024 0.229127 0.280226 0.222744 0.253360 0.220580 0.376498 0.376672 0.237677 0.268604 0.236241 0.233809 0.249888 0.226559 0.00000 -1.23727953e+00 4.72790345e-01 1.23160933e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1449 1.2017 3.1304 4.5972 -146.8849 -169.0797 -172.5774 -15.5081 9.5642 4.5687 15.9624 -6.2324 -9.7300 -15.5081 9.5642 4.5687 46.0906 55.1732 90.1245 16.7498 -17.1215 13.6253 -15.9944 7.7564 -0.6029 2.9097 -12055.0982 -2103.1043 -2206.6115 -283.0726 392.8212 -74.7557 595.4410 241.2323 565.1770 -2405.6611 -2674.5424 -774.5083 149.9079 158.3132 -62.4216 0 -1377.5424319 5.23E-9 1.699E-5 11.8676623,-4.6336343,-7.234028,-11.5298914,7.1107675,3.3967083 C01 [X(C22H24O7)] -1.2372795 0.4727903 1.2316093 @ -0.000016036 0.000016499 -0.000021087 0.000013460 -0.000006309 -0.000026558 -0.000030089 0.000006762 0.000038009 -0.000004995 0.000018510 0.000005706 -0.000007827 0.000013698 -0.000004948 0.000075591 -0.000019950 -0.000003425 0.000000423 0.000016056 -0.000029338 -0.000037952 -0.000001918 -0.000008160 0.000008941 0.000011403 0.000019695 0.000014618 -0.000008752 0.000000088 -0.000012699 -0.000004437 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-0.000000963 -0.000002692 -0.000001138 -0.000001554 -0.000002273 0.000017761 0.000002021 -0.000002092 -0.000000955 0.000001256 0.000000417 -0.000004907 0.000000100 0.000001505 -0.000000045 -0.000003812 0.000002190 -0.000003229 -0.000003507 0.000005700 0.000005196 -0.000003518 0.000005493 0.000005128 -0.000004667 -0.000002493 0.000009512 -0.000005631 0.000006230 0.000004179 -0.000004085 0.000005504 -0.000010377 -0.000001206 -0.000002617 0.000010466 0.000000792 0.000000176 0.000004092 0.000004372 0.000002085 0.000004612 0.000010827 0.000008278 0.000007433 0.000001168 0.000003904 376.2311999999997 AuxInfo=1/0/N:25,28,15,12,29,19,14,22,21,26,10,20,16,9,17,11,23,24,27,13,18,8,3,5,7,4,6,1,2/CRV:6.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1/rA:53OOOOO1OO1CCCC3CC3CCC3C3CC3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2s8;s1s8;s8;s8;s1s11;s9;s10;s3s11;s13;s2s4;s14;s17;s18s19;s16s20;s5s17;s7s20;s21;s23;s6s24s26;s26;s6;s9;s10;s12;s12;s12;s14;s14;s15;s15;s15;s18;s19;s22;s25;s25;s25;s3;s4;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000131839 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C22H24O7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 376.2311999999997 0 1 AuxInfo=1/0/N:25,28,15,12,29,19,14,22,21,26,10,20,16,9,17,11,23,24,27,13,18,8,3,5,7,4,6,1,2/CRV:6.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1/rA:53OOOOO1OO1CCCC3CC3CCC3C3CC3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2s8;s1s8;s8;s8;s1s11;s9;s10;s3s11;s13;s2s4;s14;s17;s18s19;s16s20;s5s17;s7s20;s21;s23;s6s24s26;s26;s6;s9;s10;s12;s12;s12;s14;s14;s15;s15;s15;s18;s19;s22;s25;s25;s25;s3;s4;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5793.inp" -scrdir="/scratch/" chk=000131839-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 000131839 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 16 16 16 16 16 16 16 12 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000237 0.000070 0.064323 0.023712 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.184198e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2872.2388786994 338 792 338 106 106 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 53 53 53 1.00e+00 60 F C22H24O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376.2311999999997 AuxInfo=1/0/N:25,28,15,12,29,19,14,22,21,26,10,20,16,9,17,11,23,24,27,13,18,8,3,5,7,4,6,1,2/CRV:6.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1/rA:53OOOOO1OO1CCCC3CC3CCC3C3CC3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2s8;s1s8;s8;s8;s1s11;s9;s10;s3s11;s13;s2s4;s14;s17;s18s19;s16s20;s5s17;s7s20;s21;s23;s6s24s26;s26;s6;s9;s10;s12;s12;s12;s14;s14;s15;s15;s15;s18;s19;s22;s25;s25;s25;s3;s4;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3218635 0.0931941 0.0800889 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= 24753 NPrTT= 126934 LenC2= 20163 LenP2D= 61394. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 1.51D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 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= 319 319 319 319 319 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1377.00920138659 -1377.07951422232 -0.070312835722 -1375.03199171937 2.047522502944 -1377.30680190172 -2.274810182351 -1377.11122319882 0.195578702906 -1377.47296710007 -0.361743901251 -1377.53602750388 -0.063060403815 -1377.54003433942 -0.004006835536 -1377.54155656247 -0.001522223053 -1377.54179876992 -0.000242207451 -1377.54185753386 -0.000058763937 -1377.54208591716 -0.000228383306 -1377.54214786952 -0.000061952351 -1377.54218094516 -0.000033075642 -1377.54218587251 -0.000004927354 -1377.54243776728 -0.000251894770 -1377.54245975126 -0.000021983981 -1377.54245818961 0.000001561650 -1377.54245996520 -0.000001775586 -1377.54245999054 -0.000000025341 -1377.54245999455 -0.000000004006 -1377.54245999576 -0.000000001217 -1377.54245999586 -0.000000000092 -1377.54245999598 -0.000000000121 -1377.54245999593 0.000000000043 -1377.54246000 25 1.371045370685e+03 -8.963083261785e+03 3.342256552405e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 366004 IEndB= 366004 NGot= 939524096 MDV= 939289315 LenX= 939289315 LenY= 939174630 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 939523224 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 162 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 2.46D-14 1.00D-09 XBig12= 1.27D+03 1.61D+01. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.46D-14 1.00D-09 XBig12= 8.58D+02 3.52D+00. 159 vectors produced by pass 2 Test12= 2.46D-14 1.00D-09 XBig12= 1.91D+00 8.61D-02. 159 vectors produced by pass 3 Test12= 2.46D-14 1.00D-09 XBig12= 1.25D-03 2.51D-03. 113 vectors produced by pass 4 Test12= 2.46D-14 1.00D-09 XBig12= 1.94D-07 2.71D-05. 14 vectors produced by pass 5 Test12= 2.46D-14 1.00D-09 XBig12= 1.65D-11 3.69D-07. 2 vectors produced by pass 6 Test12= 2.46D-14 1.00D-09 XBig12= 7.14D-15 5.03D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 765 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 285.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 384.929 -24.178 294.458 -20.540 -17.636 177.082 626.973 -93.071 786.737 -49.150 -125.984 337.320 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12580.400S 2017-07-16T04:18:20.000+02:00 -18.82747 -18.80425 -18.79940 -18.77530 -18.76746 -18.75080 -18.74417 -10.00565 -9.99763 -9.99583 -9.98491 -9.98198 -9.98173 -9.96585 -9.96397 -9.94775 -9.94698 -9.93997 -9.93472 -9.93027 -9.92692 -9.92665 -9.91576 -9.91466 -9.90958 -9.90425 -9.89823 -9.89142 -9.88118 -1.00030 -0.98535 -0.98236 -0.96803 -0.95404 -0.93548 -0.90183 -0.80652 -0.77480 -0.75490 -0.74372 -0.71346 -0.70868 -0.69456 -0.66846 -0.65957 -0.64012 -0.63387 -0.62036 -0.59864 -0.59055 -0.58315 -0.57075 -0.55359 -0.53605 -0.52131 -0.50333 -0.48299 -0.47625 -0.47259 -0.46851 -0.46262 -0.44554 -0.43865 -0.42917 -0.42055 -0.41949 -0.41614 -0.41096 -0.40033 -0.39906 -0.38566 -0.38169 -0.38017 -0.37775 -0.37048 -0.36647 -0.36159 -0.36015 -0.35783 -0.35674 -0.35410 -0.35012 -0.34770 -0.34448 -0.34262 -0.33949 -0.33271 -0.32718 -0.31928 -0.31644 -0.31306 -0.31207 -0.30338 -0.30110 -0.29253 -0.28905 -0.27875 -0.27318 -0.22996 -0.22494 -0.22287 -0.21889 -0.21229 -0.20703 -0.20229 -0.19546 -0.13695 -0.06440 -0.04566 -0.03011 0.00131 0.00236 0.03193 0.03596 0.04274 0.05174 0.06090 0.07700 0.09169 0.09414 0.09691 0.09713 0.10331 0.10674 0.11456 0.11527 0.11955 0.12578 0.12973 0.13091 0.13570 0.13874 0.14480 0.14784 0.15156 0.15974 0.16136 0.16283 0.16722 0.17069 0.17549 0.17714 0.18051 0.18130 0.18607 0.18844 0.19166 0.19430 0.19717 0.20040 0.20659 0.20713 0.21509 0.22054 0.22219 0.22375 0.22968 0.23319 0.23803 0.24369 0.24677 0.24878 0.25672 0.26065 0.26538 0.26883 0.27352 0.27662 0.28076 0.28880 0.29151 0.29583 0.30316 0.31118 0.31361 0.31505 0.31784 0.31954 0.32409 0.32901 0.33781 0.34387 0.34622 0.34887 0.35701 0.35994 0.36960 0.37369 0.37653 0.38263 0.38970 0.39243 0.39809 0.40373 0.40860 0.41160 0.41544 0.41914 0.43261 0.43431 0.44054 0.44918 0.45602 0.46090 0.46539 0.46937 0.48438 0.49111 0.49475 0.49716 0.50146 0.51407 0.52156 0.52642 0.53490 0.54302 0.55359 0.55469 0.56302 0.57276 0.57914 0.59599 0.59748 0.60844 0.61312 0.62852 0.63061 0.65100 0.66589 0.66805 0.67830 0.68417 0.72312 0.72873 0.73751 0.75459 0.76915 0.78010 0.78530 0.80438 0.81228 0.81641 0.82512 0.83760 0.84364 0.85542 0.86901 0.87226 0.88488 0.89445 0.90699 0.91306 0.92040 0.92521 0.93760 0.94341 0.94924 0.97516 0.98127 0.98748 0.99483 0.99966 1.01204 1.02323 1.03427 1.03932 1.04630 1.05207 1.06065 1.06421 1.07364 1.08314 1.08580 1.09236 1.09662 1.10077 1.11463 1.12567 1.13747 1.14561 1.14962 1.15125 1.15775 1.17881 1.18509 1.20334 1.20612 1.21033 1.22304 1.24647 1.26408 1.27688 1.28583 1.29753 1.31491 1.34696 1.34915 1.36009 1.39641 1.43003 1.44590 1.50639 1.66514 1.70512 1.71735 1.75462 1.79320 1.80396 1.84188 22.28085 22.39595 22.47377 22.51929 22.52978 22.55455 22.56719 22.57473 22.58296 22.61473 22.62675 22.63327 22.64410 22.64563 22.65189 22.66728 22.71694 22.73297 22.74129 22.76164 22.77083 22.81005 41.50225 41.52948 41.53244 41.53968 41.56415 41.57566 41.58151 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O O O O O O O C 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 -0.205292 -0.266951 -0.484116 -0.457885 -0.178163 -0.257179 -0.221979 0.167743 -0.071088 -0.109033 0.116869 -0.787731 0.109284 -0.475016 -0.733374 0.187674 0.122286 -0.210731 -0.361858 0.446460 0.404958 -0.656184 -0.144578 -0.160166 -0.796488 0.227187 0.075185 -0.796759 -0.494225 0.243463 0.266547 0.226135 0.235163 0.242811 0.233103 0.213548 0.218287 0.239195 0.249844 0.231041 0.229151 0.280211 0.222733 0.253370 0.220585 0.376502 0.376662 0.237695 0.268610 0.236250 0.233805 0.249878 0.226560 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O O O O C C C C C C C C C C C C C C C C C C C C C C -0.205292 -0.266951 -0.107615 -0.081222 -0.178163 -0.257179 -0.221979 0.167743 0.172375 0.157514 0.116869 -0.083622 0.109284 -0.028365 -0.026048 0.187674 0.122286 0.020310 -0.132708 0.446460 0.404958 -0.375973 -0.144578 -0.160166 -0.099800 0.227187 0.075185 -0.054205 0.216019 0.00000 -1.28359293e+00 -5.58189554e-01 1.14554378e+00 3.84929340e+02 -2.41779040e+01 2.94457840e+02 -2.05402980e+01 -1.76363355e+01 1.77081571e+02 -6.7755 -4.2407 -0.0005 -0.0003 0.0005 9.2047 19.4935 22.9730 31.3646 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.9868 22.7151 31.1757 43.2213 54.7832 67.8394 92.2939 98.6277 109.9126 119.4988 123.4238 137.2177 157.6843 168.6401 177.6950 190.9055 198.3203 204.3871 206.7965 221.7308 227.1822 246.3034 259.7745 268.1713 274.1610 280.3554 283.0670 299.5277 310.4360 325.2185 340.8390 346.5486 368.6683 386.8121 393.2540 401.1399 422.1233 428.5444 461.1278 468.1897 480.8024 484.3361 492.4485 508.9174 541.1439 576.5228 587.7875 594.9866 613.5344 621.9686 630.0655 651.2923 712.3626 725.4053 728.9697 760.4091 768.2299 785.3929 804.1093 816.0863 825.4667 831.8209 855.8093 886.9128 895.1876 912.2054 941.2066 955.7142 969.2159 979.9579 991.2382 1002.3320 1015.2847 1029.4063 1034.6401 1035.9159 1048.6291 1051.1960 1054.1356 1092.6356 1100.8865 1102.4978 1117.7594 1144.6127 1152.4995 1155.2440 1167.6635 1173.8019 1193.0169 1201.7684 1214.0381 1251.2961 1260.7290 1273.0853 1286.0317 1298.0722 1304.0775 1312.1493 1331.7119 1339.8619 1346.0234 1355.7319 1361.7771 1371.7686 1385.4716 1389.3982 1392.8855 1394.2839 1399.8866 1438.4309 1443.9765 1445.5006 1452.6044 1455.0863 1456.4403 1456.4822 1457.8090 1460.0675 1464.2227 1472.1979 1475.9341 1483.5055 1490.7517 1522.5491 1529.0847 1581.4655 1594.9271 1623.2775 1686.1368 2969.7220 2971.0693 2984.3714 2988.5076 2990.0341 3000.5854 3006.3360 3017.1292 3031.0459 3044.5539 3050.3524 3056.6568 3085.4149 3088.8637 3090.2520 3095.2788 3107.8002 3113.0936 3116.3173 3118.4597 3127.9372 3132.6851 3437.5865 3574.5005 4.9051 4.1694 4.3164 5.9961 4.5637 4.0892 2.8889 3.0256 2.6812 2.9580 2.5746 5.2570 4.7027 1.9770 1.3951 2.1594 2.8057 1.3264 1.5865 2.8815 3.1137 3.4900 3.1859 2.2449 2.0639 1.1835 1.8512 4.0551 3.1192 3.7293 5.2672 5.7139 3.6953 4.6100 4.1267 7.3840 2.1680 4.2205 1.9754 6.5975 6.7033 5.1000 5.3291 5.0448 4.3812 4.0169 5.6020 5.0857 3.8549 6.2458 5.4710 4.4132 5.6662 4.7934 5.3174 5.3149 8.5090 3.3277 1.6829 2.7879 4.2437 3.2807 4.1435 1.7228 2.7773 2.8503 3.5105 3.9285 2.1589 2.8260 2.0029 3.4748 2.2186 4.2438 1.5411 2.0200 2.0738 1.6116 2.1854 2.2584 2.4238 1.2869 2.9612 1.8069 2.2324 2.0406 1.9078 1.6466 2.6341 1.8303 2.0982 2.2589 4.1758 1.2368 1.5879 2.0833 1.4163 3.5671 2.7262 1.5557 1.5849 1.5707 1.2882 1.3769 1.3676 1.4509 1.6566 1.3594 1.4416 1.1962 1.1016 6.1463 1.0682 1.1438 1.0774 1.1352 1.1340 2.6197 1.0684 1.0639 1.0627 1.0631 1.0598 9.9495 9.7252 8.0538 9.4277 7.9647 7.0127 1.0380 1.0618 1.0375 1.0361 1.0809 1.0364 1.0283 1.0863 1.0990 1.0871 1.0941 1.0956 1.0999 1.1000 1.1002 1.0984 1.1000 1.0921 1.0991 1.1047 1.0913 1.1062 1.0669 1.0658 0.0010 0.0013 0.0025 0.0066 0.0081 0.0111 0.0145 0.0173 0.0191 0.0249 0.0231 0.0583 0.0689 0.0331 0.0260 0.0464 0.0650 0.0326 0.0400 0.0835 0.0947 0.1247 0.1267 0.0951 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